Gaussian 09 GINC-KIMIK2032 CBGUSER 000258893 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18702.inp" -scrdir="/scratch/" chk=000258893.chk nprocshared=4 mem=7GB #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 000258893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 5 8 20 14 15 5 6 16 17 18 19 7 11 8 9 10 12 21 13 22 14 15 13 23 24 1.4814 1.3867 1.0117 1.1569 1.157 1.535 1.5102 1.1146 1.1096 1.1135 1.1174 1.4567 1.3664 1.4281 1.4117 1.4224 1.3867 1.0928 1.3841 1.0861 1.4307 1.4284 1.4081 1.0877 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 16 1 1 1 4 4 18 4 4 7 6 6 8 1 1 7 7 7 12 8 8 13 6 6 14 9 9 13 10 10 12 1 1 1 4 4 4 4 4 4 5 5 5 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 8 20 20 6 16 17 16 17 17 4 18 19 18 19 19 7 11 11 8 9 9 7 10 10 12 21 21 13 22 22 14 15 15 13 23 23 12 24 24 121.4908 117.6397 120.7432 109.601 110.6638 109.3892 108.6676 113.4289 105.0108 110.848 109.0176 109.4993 110.1355 109.9521 107.3132 113.6264 120.6789 125.6833 118.9684 122.9795 118.0201 121.008 118.7337 120.2567 121.3853 119.4748 119.1253 119.5553 120.1107 120.3339 122.0904 124.3938 113.491 119.9594 120.2747 119.7657 120.7657 119.8914 119.3419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 2 3 2 3 14 15 14 15 11 11 11 11 17 9 17 9 -1 -1 -2 -2 180.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3401 180.0685 180.4563 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 8 8 8 20 20 20 5 5 20 20 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 11 11 4 4 7 7 6 6 9 9 6 6 8 8 1 1 7 7 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 4 18 19 4 18 19 7 10 7 10 1 18 19 1 18 19 1 18 19 7 11 7 11 7 11 8 9 8 9 14 15 14 15 1 10 1 10 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 10 24 10 24 -27.477 -148.8685 94.0036 156.5801 35.1885 -81.9394 1.298 -179.1636 177.1161 -3.3456 52.0867 172.8183 -69.1273 -67.7435 52.9881 171.0424 177.0307 -62.2378 55.8166 -53.6371 125.2015 67.4073 -113.7541 -176.2107 2.6279 28.5216 -149.3789 -150.2487 31.8508 3.7486 -174.3221 -177.5614 4.3679 -1.27 179.1987 176.735 -2.7963 -179.9945 1.4069 2.0862 -176.5124 -177.9978 1.8338 1.5441 -178.6243 -0.1026 179.6956 178.5008 -1.701 0.5003 -179.8617 -179.3309 0.3071 -1.2366 179.1234 178.9641 -0.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5503 LenP2D= 19243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.09D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00720 0.01097 0.01474 0.01530 0.01691 0.01806 0.01842 0.02002 0.02036 0.02083 0.02119 0.02150 0.02199 0.02373 0.03760 0.03834 0.04535 0.05537 0.06155 0.08352 0.08742 0.08756 0.08796 0.09054 0.09423 0.11509 0.15297 0.15885 0.15987 0.16000 0.16071 0.19280 0.20398 0.21981 0.22531 0.24284 0.24564 0.24770 0.25015 0.27529 0.31012 0.31744 0.31956 0.32143 0.32239 0.32683 0.34125 0.34597 0.34915 0.35100 0.35271 0.37210 0.40032 0.40947 0.41124 0.42201 0.43843 0.45653 0.46210 0.46625 0.47956 0.49669 0.58245 1.19034 1.29811 RFO step: Lambda=-3.57773248D-07. 1 2 3 0.00138919 0.00000313 0.00000000 0.00000304 0.00000045 0.00000045 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 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 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 2.77474 2.62048 1.92742 2.26408 2.26371 2.90622 2.88534 2.09548 2.08187 2.08615 2.10149 2.76731 2.64940 2.73998 2.70545 2.69653 2.64601 2.06316 2.64684 2.07281 2.72134 2.71584 2.68778 2.06697 2.07043 2.11714 2.07320 2.06198 1.93312 1.90041 1.91159 1.89564 1.94661 1.87496 1.90477 1.90591 1.93569 1.91609 1.91828 1.88297 2.01157 2.05882 2.21235 2.07180 2.15833 2.05131 2.11372 2.07930 2.09004 2.13126 2.08461 2.06697 2.10721 2.07812 2.09783 2.10476 2.19827 1.97994 2.08651 2.09496 2.10167 2.10000 2.08755 2.09564 3.15220 3.19741 3.14030 3.14321 -0.65993 -2.75456 1.45584 2.75096 0.65633 -1.41646 0.13331 -2.99084 3.00728 -0.11687 0.96287 3.05121 -1.16346 -1.12048 0.96786 3.03637 3.11709 -1.07775 0.99076 -0.79619 2.37523 1.29004 -1.82174 -2.93010 0.24131 0.26878 -2.80785 -2.90569 0.30087 0.01788 -3.09982 -3.09005 0.07543 0.08595 -3.07319 -3.11661 0.00743 3.07646 -0.03642 -0.00088 -3.11376 3.11413 -0.01971 -0.01027 3.13909 -0.00304 -3.13419 3.11011 -0.02103 0.00632 -3.13668 3.14007 -0.00293 0.00036 -3.13982 3.13146 -0.00872 -0.00003 -0.00007 0.00000 0.00023 0.00020 0.00001 0.00006 -0.00002 -0.00002 0.00001 -0.00003 0.00008 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00001 -0.00009 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00007 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00006 -0.00005 0.00016 0.00006 0.00000 -0.00002 0.00000 0.00003 -0.00009 0.00012 0.00013 0.00003 0.00001 0.00001 0.00002 0.00007 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00006 0.00000 -0.00003 -0.00009 -0.00009 -0.00004 0.00009 0.00008 0.00007 0.00007 0.00007 0.00002 -0.00005 -0.00009 -0.00003 0.00007 -0.00006 0.00000 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00005 0.00002 -0.00007 0.00000 0.00006 -0.00006 -0.00004 -0.00012 0.00013 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00011 0.00009 -0.00025 0.00097 -0.00005 -0.00008 -0.00010 0.00032 0.00029 0.00027 -0.00013 -0.00004 -0.00050 -0.00041 0.00002 0.00012 0.00000 0.00003 0.00013 0.00001 0.00003 0.00013 0.00001 0.00018 -0.00029 0.00007 -0.00041 0.00025 -0.00023 -0.00028 -0.00036 0.00024 0.00016 -0.00007 0.00147 -0.00061 0.00093 0.00031 0.00021 0.00039 0.00029 -0.00015 -0.00011 -0.00023 -0.00019 -0.00030 -0.00041 -0.00021 -0.00031 0.00008 -0.00014 0.00004 -0.00018 0.00005 -0.00005 0.00016 0.00005 0.00001 0.00012 0.00023 0.00034 -0.00007 -0.00019 -0.00001 0.00027 0.00023 -0.00014 0.00015 -0.00008 -0.00005 0.00004 -0.00015 0.00029 -0.00010 -0.00019 -0.00006 0.00000 0.00000 -0.00005 -0.00013 0.00007 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00039 0.00018 -0.00015 0.00031 -0.00017 0.00011 -0.00035 -0.00010 0.00020 -0.00017 -0.00002 -0.00006 0.00001 0.00018 0.00006 -0.00013 0.00039 -0.00026 -0.00015 -0.00008 0.00023 0.00010 0.00006 -0.00015 -0.00013 -0.00008 0.00022 0.00005 -0.00010 0.00005 0.00014 0.00015 -0.00030 -0.00003 0.00008 -0.00006 0.00004 0.00000 -0.00004 0.00406 -0.00121 -0.00209 0.00079 0.00070 0.00080 0.00078 -0.00104 -0.00095 -0.00097 -0.00034 -0.00034 0.00144 0.00145 -0.00047 -0.00059 -0.00040 -0.00011 -0.00023 -0.00005 -0.00031 -0.00043 -0.00025 -0.00015 -0.00019 -0.00040 -0.00044 -0.00044 -0.00048 0.00033 0.00020 0.00038 0.00026 -0.00100 -0.00080 -0.00105 -0.00085 -0.00019 -0.00019 -0.00008 -0.00008 0.00018 0.00001 0.00006 -0.00010 0.00010 0.00043 0.00010 0.00043 -0.00006 0.00050 0.00010 0.00066 -0.00009 0.00027 -0.00043 -0.00007 0.00007 -0.00029 -0.00049 -0.00085 -0.00009 -0.00017 0.00000 0.00021 0.00018 0.00002 0.00021 -0.00008 -0.00007 0.00004 -0.00012 0.00021 0.00002 -0.00005 -0.00004 0.00002 0.00001 -0.00004 -0.00006 0.00005 0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00033 0.00018 -0.00018 0.00022 -0.00027 0.00007 -0.00027 -0.00002 0.00026 -0.00009 0.00005 -0.00004 -0.00003 0.00009 0.00003 -0.00006 0.00034 -0.00026 -0.00011 -0.00005 0.00017 0.00007 0.00008 -0.00016 -0.00008 -0.00006 0.00014 0.00005 -0.00005 -0.00001 0.00011 0.00003 -0.00017 -0.00004 0.00006 -0.00003 0.00005 -0.00003 -0.00002 0.00418 -0.00112 -0.00234 0.00175 0.00065 0.00072 0.00068 -0.00072 -0.00065 -0.00069 -0.00047 -0.00037 0.00094 0.00104 -0.00045 -0.00047 -0.00040 -0.00009 -0.00011 -0.00004 -0.00029 -0.00031 -0.00024 0.00003 -0.00048 -0.00033 -0.00085 -0.00019 -0.00070 0.00005 -0.00017 0.00063 0.00041 -0.00107 0.00067 -0.00166 0.00009 0.00012 0.00002 0.00031 0.00021 0.00003 -0.00009 -0.00017 -0.00029 -0.00021 0.00003 -0.00011 0.00012 0.00003 0.00036 0.00014 0.00048 -0.00004 0.00022 -0.00027 -0.00002 0.00008 -0.00018 -0.00025 -0.00051 2.77464 2.62031 1.92743 2.26429 2.26389 2.90624 2.88554 2.09540 2.08180 2.08619 2.10136 2.76751 2.64941 2.73993 2.70541 2.69654 2.64603 2.06312 2.64677 2.07285 2.72138 2.71579 2.68778 2.06697 2.07043 2.11747 2.07337 2.06180 1.93334 1.90014 1.91166 1.89537 1.94658 1.87522 1.90468 1.90595 1.93565 1.91605 1.91837 1.88299 2.01151 2.05915 2.21209 2.07169 2.15828 2.05149 2.11379 2.07938 2.08988 2.13118 2.08454 2.06712 2.10726 2.07808 2.09782 2.10487 2.19829 1.97977 2.08647 2.09502 2.10164 2.10005 2.08752 2.09562 3.15638 3.19629 3.13796 3.14496 -0.65929 -2.75385 1.45652 2.75023 0.65567 -1.41715 0.13284 -2.99121 3.00822 -0.11583 0.96242 3.05074 -1.16387 -1.12057 0.96775 3.03633 3.11681 -1.07805 0.99052 -0.79615 2.37474 1.28971 -1.82258 -2.93029 0.24061 0.26883 -2.80802 -2.90506 0.30128 0.01681 -3.09915 -3.09171 0.07552 0.08607 -3.07317 -3.11630 0.00765 3.07649 -0.03651 -0.00105 -3.11405 3.11392 -0.01968 -0.01038 3.13921 -0.00302 -3.13383 3.11025 -0.02056 0.00628 -3.13646 3.13979 -0.00295 0.00044 -3.14000 3.13121 -0.00923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000037 0.008410 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.815842e-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 1 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 5 8 20 14 15 5 6 16 17 18 19 7 11 8 9 10 12 21 13 22 14 15 13 23 24 1.4683 1.3867 1.0199 1.1981 1.1979 1.5379 1.5269 1.1089 1.1017 1.1039 1.1121 1.4644 1.402 1.4499 1.4317 1.4269 1.4002 1.0918 1.4006 1.0969 1.4401 1.4372 1.4223 1.0938 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 5 5 8 5 5 5 6 6 16 1 1 1 4 4 18 4 4 7 6 6 8 1 1 7 7 7 12 8 8 13 6 6 14 9 9 13 10 10 12 1 1 1 4 4 4 4 4 4 5 5 5 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 8 20 20 6 16 17 16 17 17 4 18 19 18 19 19 7 11 11 8 9 9 7 10 10 12 21 21 13 22 22 14 15 15 13 23 23 12 24 24 121.3031 118.7854 118.1429 110.7594 108.8854 109.5263 108.612 111.5325 107.4274 109.1354 109.2004 110.9069 109.7838 109.9094 107.8862 115.2547 117.9616 126.7583 118.7056 123.6633 117.5316 121.1072 119.1349 119.7504 122.1123 119.4391 118.4288 120.734 119.0678 120.1968 120.594 125.9515 113.4421 119.5484 120.0323 120.4166 120.3211 119.6076 120.0712 -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 = 0.0001|-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 A40 A41 A42 2 3 2 14 15 14 11 11 11 17 9 17 -1 -1 -2 180.608 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 183.1982 179.9258 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 8 8 8 20 20 20 5 5 20 20 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 11 11 4 4 7 7 6 6 9 9 6 6 8 8 1 1 7 7 7 7 21 21 8 8 22 22 9 9 23 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 4 18 19 4 18 19 7 10 7 10 1 18 19 1 18 19 1 18 19 7 11 7 11 7 11 8 9 8 9 14 15 14 15 1 10 1 10 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 10 24 10 -37.8114 -157.8248 83.4135 157.6182 37.6048 -81.157 7.6382 -171.3625 172.3045 -6.6962 55.1683 174.8216 -66.6616 -64.199 55.4543 173.9711 178.5963 -61.7504 56.7664 -45.618 136.0904 73.9136 -104.3779 -167.8824 13.8261 15.3999 -160.878 -166.4836 17.2385 1.0244 -177.6066 -177.0469 4.3221 4.9246 -176.0808 -178.5687 0.4259 176.2681 -2.0867 -0.0505 -178.4052 178.4263 -1.1291 -0.5882 179.8564 -0.1744 -179.5759 178.1964 -1.2051 0.3622 -179.7185 179.9125 -0.1681 0.0205 -179.8985 179.4196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.878440 0.000000 5.941184 4.312424 0.000000 2.483875 3.625358 4.973659 0.000000 1.481440 4.763528 5.810874 1.535035 0.000000 2.849471 3.509978 3.548879 1.510240 2.488488 0.000000 2.450101 4.927804 3.815016 2.483191 2.896674 1.456717 0.000000 1.386703 5.931901 5.099109 2.832016 2.502759 2.485320 1.428144 0.000000 3.714195 5.628381 3.434002 3.761422 4.306914 2.520662 1.411701 2.434494 0.000000 2.417151 7.283491 5.846486 4.230776 3.793766 3.793398 2.471830 1.422398 2.808749 0.000000 4.129915 2.587592 2.585258 2.500755 3.583688 1.366423 2.512222 3.725130 3.087887 4.939548 0.000000 4.192069 7.007783 4.456757 4.871816 5.141039 3.788644 2.440212 2.806180 1.386651 2.427449 4.451664 0.000000 3.679291 7.728348 5.567762 5.056313 4.927554 4.281275 2.825084 2.425127 2.419867 1.384119 5.215160 1.408115 0.000000 5.007398 1.156936 3.408161 2.899496 4.078004 2.447648 3.820008 4.899250 4.485971 6.211522 1.430657 5.861598 6.597562 0.000000 5.041702 3.417930 1.157039 3.845728 4.767097 2.472358 3.024354 4.340556 3.006858 5.294605 1.428414 4.250396 5.244748 2.390879 0.000000 2.817879 4.218292 5.566899 1.114567 2.192280 2.144909 2.796387 3.073460 3.907916 4.326047 3.173441 4.922417 5.092962 3.561797 4.463934 0.000000 3.437215 2.868629 5.231596 1.109605 2.172206 2.201059 3.457871 3.907593 4.660078 5.319229 2.653744 5.862641 6.132349 2.458150 4.077553 1.764685 0.000000 2.123599 5.306273 6.861960 2.184737 1.113519 3.456761 3.890591 3.351956 5.281459 4.504670 4.517751 6.053799 5.725236 4.799484 5.785384 2.492330 2.529468 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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 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 -14.04133 -14.01963 -14.01730 -9.97810 -9.97496 -9.96822 -9.96777 -9.95561 -9.95349 -9.93585 -9.93203 -9.92223 -9.91915 -9.91808 -9.90747 -0.89259 -0.86770 -0.85787 -0.80411 -0.78668 -0.72709 -0.70793 -0.69004 -0.61936 -0.60272 -0.58222 -0.53925 -0.53108 -0.50538 -0.47538 -0.46904 -0.44704 -0.42052 -0.40657 -0.40453 -0.39116 -0.38290 -0.36797 -0.36127 -0.34578 -0.33483 -0.32455 -0.32194 -0.31752 -0.31260 -0.30515 -0.29980 -0.28454 -0.27269 -0.23230 -0.19093 -0.11303 -0.04373 -0.03229 -0.02713 0.00344 0.01826 0.03619 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-0.45533 0.78018 0.33612 -0.42283 0.41158 0.35973 -0.59202 0.61801 -0.32810 0.48137 0.16997 -0.10241 -0.68084 -0.08019 0.03716 0.79003 -0.51338 -0.42113 -1.15955 0.20059 -0.43461 0.37379 -1.89438 0.29148 -2.03892 -0.77840 1.23151 1.71428 1.44724 1.08422 -0.69848 -0.30613 2.45881 -1.00381 -0.06596 -0.07707 -0.00371 -0.06958 0.05886 0.01670 -0.01561 0.00145 0.00306 0.06099 -0.07038 -0.00986 -0.00591 -0.05656 0.01821 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15905 0.83128 0.81035 0.73624 0.95863 0.97193 1.19906 0.15554 0.14779 0.46031 1.16035 0.82965 0.94683 0.74590 1.05189 0.84924 0.84084 0.14915 0.19187 0.21525 1.16036 0.82964 0.94714 0.74821 0.81392 1.06598 0.86106 0.19413 0.15224 0.20720 1.17419 0.81417 0.71838 0.69376 0.93437 0.85933 0.90558 0.20991 0.07422 0.17455 1.17433 0.81429 0.73150 0.63609 0.77451 0.91679 0.93369 0.07170 0.16933 0.17978 1.17442 0.81369 0.76215 0.42099 0.93147 0.91120 0.72473 -0.12652 -0.07981 0.16790 1.17419 0.81386 0.74273 0.43051 0.88740 0.91963 0.85650 -0.12572 -0.11624 0.20750 1.17439 0.81385 0.76548 0.34642 0.95354 0.83442 0.78653 -0.11510 -0.01355 0.16449 1.17436 0.81393 0.75570 0.55286 0.95088 0.90827 0.76419 0.12183 0.08369 0.21825 1.17427 0.81410 0.74511 0.53031 0.90235 0.92913 0.82337 0.10612 0.14830 0.25674 1.17414 0.81405 0.74082 0.40243 0.89759 0.88081 0.90905 -0.08866 -0.04681 0.19617 1.17432 0.81415 0.74916 0.52264 0.91297 0.92925 0.79881 -0.00151 0.15658 0.23553 1.17441 0.81409 0.75947 0.52279 0.94611 0.91433 0.74975 0.12427 -0.01370 0.20599 1.17452 0.81351 0.77832 0.32621 0.94190 0.82203 0.80902 0.17092 0.24085 0.20771 1.17451 0.81351 0.77842 0.31597 0.80595 0.94568 0.82406 0.24740 0.16206 0.19844 0.50459 0.24443 0.50734 0.23347 0.51046 0.25602 0.50976 0.25407 0.49965 0.19469 0.51523 0.22893 0.51866 0.25159 0.51788 0.24081 0.51747 0.24869 6.2131 5.2915 -0.6642 8.1880 -98.5451 -81.9095 -88.3356 0.0217 2.9653 7.2071 -8.9484 7.6872 1.2611 0.0217 2.9653 7.2071 138.2995 57.9485 -6.6102 36.3555 -8.1750 5.9517 -9.4214 3.7601 -13.1862 2.4852 -2890.4339 -1359.4975 -195.6752 69.6626 35.7390 -55.0485 73.6275 30.4991 -2.6153 -634.9562 -485.7930 -269.2955 34.2341 39.1999 -3.2945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.945779 0.000000 6.255749 4.364005 0.000000 2.449815 3.590484 5.065024 0.000000 1.468327 4.844956 6.040709 1.537907 0.000000 2.873325 3.566667 3.658833 1.526855 2.522109 0.000000 2.470381 5.000162 3.986975 2.526582 2.903478 1.464395 0.000000 1.386697 6.012194 5.398372 2.836668 2.488918 2.507274 1.449935 0.000000 3.746113 5.730719 3.503523 3.860157 4.330284 2.553106 1.431660 2.463941 0.000000 2.426078 7.370636 6.174364 4.245895 3.782803 3.814052 2.488334 1.426940 2.819964 0.000000 4.245203 2.638136 2.634044 2.510839 3.690071 1.402001 2.562685 3.828281 3.117097 5.040874 0.000000 4.234085 7.126289 4.609886 4.974102 5.168617 3.834510 2.478201 2.847947 1.400210 2.448724 4.514017 0.000000 3.711119 7.845338 5.852788 5.124540 4.941339 4.325039 2.862787 2.457800 2.438822 1.400645 5.314413 1.422314 0.000000 5.069994 1.198100 3.443184 2.853016 4.150052 2.468714 3.858202 4.962301 4.539781 6.279289 1.440074 5.936517 6.683808 0.000000 5.253605 3.465260 1.197902 3.883165 4.925434 2.529216 3.123370 4.537520 3.028818 5.502296 1.437161 4.337802 5.423976 2.405395 0.000000 2.722819 4.054993 5.598745 1.108881 2.167657 2.154445 2.892209 3.076350 4.112893 4.351000 3.118693 5.125078 5.217794 3.409702 4.439715 0.000000 3.403262 2.798359 5.230730 1.101679 2.170587 2.186263 3.462856 3.893981 4.716937 5.315502 2.611484 5.927832 6.172634 2.369334 4.040102 1.781871 0.000000 2.107334 5.291945 7.040282 2.175580 1.103946 3.476716 3.922439 3.360131 5.348296 4.526504 4.573764 6.132623 5.783695 4.795744 5.892364 2.469592 2.516662 0.000000 2.134955 4.838671 5.936532 2.183260 1.112058 2.826586 3.260656 2.980977 4.607533 4.212838 3.762607 5.468971 5.300467 4.176190 4.884406 3.090947 2.490342 1.791496 0.000000 1.019949 6.885389 7.207443 3.373617 2.153736 3.890775 3.378011 2.073031 4.533166 2.588858 5.255604 4.784103 3.982252 6.052567 6.237289 3.556713 4.251310 2.409033 2.672998 0.000000 4.645038 5.389218 2.580115 4.255883 4.993631 2.793163 2.185887 3.458723 1.091776 3.911242 2.839088 2.146650 3.420423 4.218817 2.325056 4.526360 4.940127 6.018829 5.207442 5.504749 0.000000 2.647150 8.183410 7.243489 4.851082 4.107202 4.686212 3.477990 2.181784 3.916845 1.096882 5.983683 3.444572 2.170352 7.144004 6.540157 4.899715 5.905664 4.649638 4.547292 2.367801 5.008094 0.000000 5.327852 7.790937 4.746887 5.954124 6.237508 4.715879 3.464195 3.941725 2.165642 3.439739 5.184256 1.093793 2.189663 6.604369 4.737517 6.083083 6.863588 7.212714 6.504497 5.860312 2.467515 4.348679 0.000000 4.587150 8.937235 6.754451 6.180885 5.905033 5.420433 3.958412 3.447270 3.431909 2.162994 6.393483 2.187474 1.095625 7.772463 6.425339 6.227195 7.240803 6.685663 6.254055 4.679084 4.322893 2.493652 2.525092 0.000000 0.9469580 0.4983842 0.3348120 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5482 LenP2D= 19133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.01D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.844510139149 -625.902977549851 -0.058467410702 -625.935709087293 -0.032731537442 -625.636838394784 0.298870692509 -626.016347353668 -0.379508958884 -626.037949993837 -0.021602640169 -626.038325479431 -0.000375485594 -626.038358372856 -0.000032893425 -626.038363836300 -0.000005463444 -626.038414948316 -0.000051112016 -626.038412031405 0.000002916910 -626.038415475653 -0.000003444248 -626.038415493274 -0.000000017621 -626.038415545790 -0.000000052516 -626.038415555337 -0.000000009548 -626.038415556623 -0.000000001285 -626.038415556673 -0.000000000051 -626.038415556698 -0.000000000025 -626.038415557 18 6.234367930589e+02 -3.196747434473e+03 1.076282677561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44441138e+00 2.08182553e+00 -2.61325648e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016682703 0.000164349 -0.004261849 -0.083651403 0.032170810 -0.005895100 0.000406408 -0.083952736 0.028002158 -0.007792292 0.008731095 -0.009197282 0.006068371 0.006704630 0.006634855 0.014486198 0.013304929 -0.003897810 -0.004051044 -0.000718936 0.002131273 0.008550119 0.015861721 0.000830311 -0.008080697 -0.008160726 -0.001087344 -0.005360579 0.005001056 0.000620514 -0.015609634 -0.011470304 0.001993596 0.004609318 -0.010936017 -0.002757010 0.010981271 -0.007543976 0.000109380 0.076307971 -0.026666090 0.004418509 0.000752999 0.073643849 -0.024822758 0.002752918 0.000027798 0.004450050 0.003394793 -0.003117080 0.003354381 -0.000160092 -0.005281897 0.000819420 -0.000256276 0.000363112 -0.003923455 0.006358370 0.001097358 0.002180232 -0.000243710 -0.000313221 0.000132881 0.003909805 0.005378658 0.001630016 0.000555068 -0.004031124 -0.001689610 0.002754821 -0.000257260 0.000224645 0.083952736 0.020750846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.049342032698 -626.049770112631 -0.000428079933 -626.049769033921 0.000001078711 -626.049768216189 0.000000817732 -626.049777355907 -0.000009139718 -626.049806773315 -0.000029417408 -626.049806837381 -0.000000064067 -626.049806825527 0.000000011854 -626.049806924642 -0.000000099115 -626.049806935953 -0.000000011310 -626.049806937103 -0.000000001150 -626.049806937199 -0.000000000096 -626.049806937203 -0.000000000004 -626.049806937218 -0.000000000015 -626.049806937 14 6.227883560687e+02 -3.175545797568e+03 1.066031384475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 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 -14.047729 -14.023860 -14.023322 -9.980968 -9.980137 -9.972980 -9.967602 -9.960874 -9.960176 -9.941063 -9.934884 -9.930667 -9.925438 -9.924069 -9.915687 -0.897861 -0.852008 -0.840678 -0.797648 -0.782626 -0.724890 -0.707372 -0.689802 -0.620067 -0.603020 -0.582496 -0.537739 -0.528153 -0.505321 -0.475463 -0.473500 -0.450025 -0.420469 -0.407083 -0.405465 -0.389512 -0.382601 -0.366298 -0.358588 -0.348510 -0.335389 -0.328771 -0.317415 -0.310190 -0.309424 -0.303582 -0.293367 -0.287381 -0.274833 -0.229493 -0.195681 -0.120128 -0.049412 -0.044994 -0.032021 -0.009504 0.004176 0.031072 0.065081 0.072871 0.080188 0.087005 0.098375 0.104282 0.111236 0.119013 0.128441 0.131924 0.140088 0.147816 0.158039 0.175859 0.194721 0.200212 0.209737 0.215994 0.220195 0.224262 0.236312 0.243029 0.259446 0.267186 0.277578 0.280854 0.285411 0.297218 0.314263 0.318964 0.322496 0.336885 0.339281 0.342101 0.357778 0.364132 0.368776 0.378372 0.382362 0.392974 0.394470 0.402254 0.416880 0.421224 0.428626 0.434958 0.447074 0.459044 0.465133 0.489563 0.514794 0.526963 0.534264 0.547424 0.560982 0.581589 0.588153 0.602990 0.611945 0.618209 0.630008 0.641909 0.663707 0.676214 0.686657 0.707203 0.764517 0.800989 0.808757 0.821807 0.838940 0.853631 0.877280 0.906224 0.932858 0.956947 0.974028 0.999697 1.032823 1.066067 1.067249 1.077411 1.096820 1.120325 1.139201 1.176026 1.181792 1.217289 1.230272 1.292271 1.321209 1.325235 1.381255 1.431015 1.489819 22.265535 22.461265 22.513457 22.560418 22.562273 22.605065 22.619904 22.635317 22.661767 22.682354 22.742456 22.766587 31.473639 31.495527 31.498249 22.046013 22.047836 22.048025 15.955207 15.955315 15.955179 15.958742 15.947226 15.947586 15.953646 15.955430 15.955815 15.954317 15.953814 15.955301 1.793310 2.111455 2.252815 1.643843 1.550094 1.608765 1.639804 1.631435 1.595955 1.541276 1.401511 1.531079 1.525564 1.346710 1.408146 1.326005 1.095216 1.342951 1.361119 1.308249 1.155980 1.304025 1.124186 1.307450 1.220676 1.364675 1.494109 1.835493 1.854100 1.467605 1.664958 1.610221 1.258481 1.244098 1.349475 1.533892 1.550607 1.669401 1.667005 1.561120 1.856116 2.008816 1.265403 1.366823 1.586517 1.724207 1.342582 1.283822 1.628044 1.519405 1.440009 1.262948 1.226050 1.446048 1.322594 1.386201 1.615551 1.609658 1.300997 1.238438 1.518785 1.191297 1.351801 1.401357 1.340354 1.504690 1.492306 1.456776 1.700751 1.419236 1.546307 1.551885 1.396761 2.359019 1.834359 1.653241 1.603666 1.937597 1.591801 1.483327 1.805842 2.055572 2.220379 1.750117 1.932032 1.998805 1.709779 1.722779 1.681405 1.748500 1.807548 1.954647 2.526805 1.905736 1.788568 2.184392 1.794897 1.821265 2.178526 2.077265 2.131731 2.802643 2.306130 2.302923 1.832870 1.973200 2.294030 2.691330 2.008606 2.440344 2.528951 2.852357 2.788587 3.693073 3.731451 3.024113 2.861597 3.005980 2.980225 2.962824 3.028634 3.056958 2.807676 2.730566 3.349520 2.677006 2.757976 2.824245 2.856647 2.850010 2.798388 2.966853 2.954964 2.954671 3.667662 3.911587 3.109737 3.638437 57.415117 57.409446 57.408098 57.401693 57.411972 57.396968 57.407690 57.397093 57.397295 57.398051 57.395871 57.380926 80.061197 80.058379 80.070711 6.227883560687D+02 PT1736.500S 2018-02-21T17:39:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.430160 0.019016 0.020141 -0.558457 -0.402008 0.299776 0.209641 0.289524 -0.343955 -0.429811 0.120421 -0.291912 -0.197515 -0.284991 -0.265982 0.250975 0.259193 0.233523 0.236177 0.305661 0.255841 0.229749 0.241310 0.233842 0.00000 -9.97298 -9.96760 -9.96087 -9.96018 -9.94106 -9.93488 -9.93067 -9.92544 -9.92407 -9.91569 -0.89786 -0.85201 -0.84068 -0.79765 -0.78263 -0.72489 -0.70737 -0.68980 -0.62007 -0.60302 -0.58250 -0.53774 -0.52815 -0.50532 -0.47546 -0.47350 -0.45002 -0.42047 -0.40708 -0.40546 -0.38951 -0.38260 -0.36630 -0.35859 -0.34851 -0.33539 -0.32877 -0.31741 -0.31019 -0.30942 -0.30358 -0.29337 -0.28738 -0.27483 -0.22949 -0.19568 -0.12013 -0.04941 -0.04499 -0.03202 -0.00950 0.00418 0.03107 0.06508 0.07287 0.08019 0.08700 0.09837 0.10428 0.11124 0.11901 0.12844 0.13192 0.14009 0.14782 0.15804 0.17586 0.19472 0.20021 0.20974 0.21599 0.22020 0.22426 0.23631 0.24303 0.25945 0.26719 0.27758 0.28085 0.28541 0.29722 0.31426 0.31896 0.32250 0.33688 0.33928 0.34210 0.35778 0.36413 0.36878 0.37837 0.38236 0.39297 0.39447 0.40225 0.41688 0.42122 0.42863 0.43496 0.44707 0.45904 0.46513 0.48956 0.51479 0.52696 0.53426 0.54742 0.56098 0.58159 0.58815 0.60299 0.61195 0.61821 0.63001 0.64191 0.66371 0.67621 0.68666 0.70720 0.76452 0.80099 0.80876 0.82181 0.83894 0.85363 0.87728 0.90622 0.93286 0.95695 0.97403 0.99970 1.03282 1.06607 1.06725 1.07741 1.09682 1.12032 1.13920 1.17603 1.18179 1.21729 1.23027 1.29227 1.32121 1.32523 1.38126 1.43102 1.48982 22.26554 22.46126 22.51346 22.56042 22.56227 22.60506 22.61990 22.63532 22.66177 22.68235 22.74246 22.76659 31.47364 31.49553 31.49825 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 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 -14.04773 -14.02386 -14.02332 -9.98097 -9.98014 -9.97298 -9.96760 -9.96087 -9.96018 -9.94106 -9.93488 -9.93067 -9.92544 -9.92407 -9.91569 -0.89786 -0.85201 -0.84068 -0.79765 -0.78263 -0.72489 -0.70737 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15907 0.83125 0.81329 0.73842 0.96002 0.97148 1.19318 0.14231 0.14106 0.45842 1.16045 0.82961 0.95359 0.76860 1.01458 0.84378 0.84168 0.16114 0.20431 0.23426 1.16045 0.82960 0.95316 0.77415 0.80695 1.05141 0.84161 0.20904 0.15822 0.22852 1.17420 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0.24901 0.51136 0.25306 0.49673 0.19719 0.51388 0.23681 0.51440 0.26401 0.51461 0.24567 0.51521 0.25145 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 N N N C C C C C C C C C C C C H H H H H H H H H -0.408480 -0.012010 -0.013114 -0.543690 -0.414404 0.299287 0.206950 0.278296 -0.312284 -0.419474 0.138330 -0.297895 -0.202532 -0.273980 -0.260672 0.253399 0.259530 0.237112 0.235583 0.306082 0.249311 0.221596 0.239720 0.233338 0.00000 2.75775849e+00 2.11237534e+00 2.89758990e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0095 5.3691 0.0736 8.8299 -99.4107 -82.5739 -89.0456 -0.6396 0.8326 5.5179 -9.0673 7.7695 1.2978 -0.6396 0.8326 5.5179 153.6205 64.2232 5.7914 46.7757 -4.7787 10.3092 -9.2198 2.1052 -2.2865 1.2872 -3008.2777 -1451.1917 -149.3334 53.7590 -30.3364 -98.9495 43.1474 0.3365 -15.2424 -681.6848 -507.0079 -273.7414 28.0070 21.3129 -7.2148 0 -626.0498069 4.329E-9 6.589E-5 -6.7413112,5.7764369,0.9648743,-0.4755393,0.6190324,4.102458 C01 [X(C12H9N3)] 2.7577585 2.1123753 0.0289759 @ -0.000080314 -0.000082360 0.000049860 -0.000229211 0.000057165 0.000019307 -0.000004526 -0.000196489 0.000070870 -0.000049566 0.000088337 0.000002298 0.000034063 0.000035165 0.000011894 -0.000082938 0.000006890 -0.000064422 0.000106637 -0.000066530 0.000010971 -0.000016493 0.000149945 -0.000001229 -0.000019878 -0.000020875 0.000008040 0.000000588 -0.000060183 -0.000013807 0.000041286 -0.000108895 -0.000037459 0.000008630 0.000001457 0.000019569 -0.000008132 0.000025987 -0.000001038 0.000218558 -0.000047231 0.000000810 -0.000020563 0.000227695 -0.000055277 0.000033819 -0.000025038 0.000024323 0.000020438 -0.000021991 0.000010307 -0.000008871 0.000009020 -0.000008578 0.000011145 0.000006015 -0.000035435 0.000023140 -0.000014835 -0.000034158 0.000005102 0.000013229 0.000022441 0.000008391 0.000014853 0.000001023 0.000009328 0.000004212 -0.000010758 -0.000000633 0.000004454 0.000010445 186.14849999999996 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000258893 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19315.inp" -scrdir="/scratch/" chk=000258893-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000230 0.000075 0.006372 0.001757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.022018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.6762873864 168 396 168 51 51 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 24 24 24 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 0 186.14849999999996 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.945779 0.000000 6.255749 4.364005 0.000000 2.449815 3.590484 5.065024 0.000000 1.468326 4.844957 6.040709 1.537907 0.000000 2.873325 3.566668 3.658833 1.526855 2.522109 0.000000 2.470381 5.000162 3.986975 2.526582 2.903478 1.464395 0.000000 1.386697 6.012195 5.398371 2.836668 2.488917 2.507274 1.449936 0.000000 3.746112 5.730719 3.503524 3.860156 4.330283 2.553106 1.431660 2.463941 0.000000 2.426078 7.370636 6.174363 4.245895 3.782802 3.814052 2.488335 1.426941 2.819963 0.000000 4.245202 2.638137 2.634044 2.510838 3.690071 1.402000 2.562684 3.828280 3.117097 5.040874 0.000000 4.234084 7.126289 4.609886 4.974101 5.168616 3.834509 2.478200 2.847947 1.400210 2.448723 4.514015 0.000000 3.711119 7.845338 5.852788 5.124540 4.941339 4.325039 2.862787 2.457801 2.438821 1.400645 5.314412 1.422313 0.000000 5.069994 1.198100 3.443185 2.853016 4.150052 2.468714 3.858202 4.962301 4.539782 6.279289 1.440074 5.936517 6.683808 0.000000 5.253605 3.465260 1.197902 3.883165 4.925434 2.529216 3.123369 4.537520 3.028819 5.502296 1.437161 4.337801 5.423975 2.405395 0.000000 2.722819 4.054994 5.598745 1.108882 2.167658 2.154445 2.892210 3.076350 4.112893 4.351000 3.118693 5.125078 5.217794 3.409702 4.439715 0.000000 3.403262 2.798359 5.230729 1.101679 2.170587 2.186262 3.462856 3.893980 4.716936 5.315501 2.611484 5.927831 6.172633 2.369334 4.040101 1.781871 0.000000 2.107335 5.291946 7.040282 2.175580 1.103946 3.476717 3.922440 3.360131 5.348297 4.526504 4.573764 6.132623 5.783696 4.795744 5.892363 2.469593 2.516662 0.000000 2.134955 4.838671 5.936532 2.183259 1.112058 2.826586 3.260656 2.980976 4.607533 4.212837 3.762607 5.468970 5.300466 4.176190 4.884405 3.090947 2.490342 1.791496 0.000000 1.019950 6.885390 7.207443 3.373617 2.153736 3.890775 3.378012 2.073030 4.533166 2.588858 5.255604 4.784102 3.982252 6.052567 6.237289 3.556713 4.251310 2.409034 2.672998 0.000000 4.645038 5.389219 2.580115 4.255883 4.993631 2.793163 2.185887 3.458723 1.091777 3.911242 2.839088 2.146649 3.420423 4.218817 2.325057 4.526360 4.940127 6.018829 5.207441 5.504749 0.000000 2.647150 8.183410 7.243489 4.851082 4.107201 4.686212 3.477990 2.181784 3.916844 1.096882 5.983683 3.444572 2.170352 7.144004 6.540157 4.899715 5.905663 4.649639 4.547292 2.367800 5.008094 0.000000 5.327851 7.790937 4.746886 5.954123 6.237508 4.715878 3.464195 3.941725 2.165642 3.439739 5.184255 1.093793 2.189663 6.604369 4.737517 6.083082 6.863587 7.212714 6.504497 5.860312 2.467514 4.348679 0.000000 4.587150 8.937236 6.754451 6.180885 5.905033 5.420433 3.958413 3.447270 3.431909 2.162994 6.393483 2.187475 1.095625 7.772464 6.425340 6.227195 7.240803 6.685664 6.254055 4.679083 4.322893 2.493652 2.525093 0.000000 C12H9N3 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 0 186.14849999999996 AuxInfo=1/0/N:12,13,9,10,4,5,14,15,11,6,7,8,2,3,1/E:(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:24NN1N1CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s7;s8;s6;s9;s10s12;s2s11;s3s11;s4;s4;s5;s5;s1;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9469582 0.4983842 0.3348121 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= 5886 NPrTT= 30723 LenC2= 5482 LenP2D= 19133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.01D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.869261636943 -625.919538190313 -0.050276553370 -625.931909195207 -0.012371004895 -625.696446127908 0.235463067299 -626.035480974432 -0.339034846524 -626.049244002936 -0.013763028504 -626.049748218650 -0.000504215713 -626.049793677720 -0.000045459071 -626.049802744369 -0.000009066649 -626.049794652667 0.000008091702 -626.049789638245 0.000005014422 -626.049795040839 -0.000005402594 -626.049795172207 -0.000000131368 -626.049795207309 -0.000000035102 -626.049795221093 -0.000000013784 -626.049795222296 -0.000000001203 -626.049795222356 -0.000000000060 -626.049795222361 -0.000000000005 -626.049795222 18 6.227883852968e+02 -3.175545804527e+03 1.066031336621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.96D-15 1.33D-09 XBig12= 1.14D+03 2.56D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.96D-15 1.33D-09 XBig12= 2.79D+02 3.53D+00. 72 vectors produced by pass 2 Test12= 7.96D-15 1.33D-09 XBig12= 2.67D+00 1.77D-01. 72 vectors produced by pass 3 Test12= 7.96D-15 1.33D-09 XBig12= 1.72D-03 5.25D-03. 55 vectors produced by pass 4 Test12= 7.96D-15 1.33D-09 XBig12= 4.68D-07 8.63D-05. 10 vectors produced by pass 5 Test12= 7.96D-15 1.33D-09 XBig12= 5.50D-11 7.62D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.33D-09 XBig12= 4.85D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.967 1.488 174.075 0.225 0.205 69.135 560.731 36.640 391.700 1.848 5.324 111.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1188S 2018-02-21T17:44:42.000+01:00 -14.04773 -14.02386 -14.02333 -9.98097 -9.98014 -9.97298 -9.96760 -9.96088 -9.96018 -9.94107 -9.93489 -9.93067 -9.92544 -9.92407 -9.91568 -0.89786 -0.85201 -0.84068 -0.79765 -0.78262 -0.72489 -0.70737 -0.68980 -0.62007 -0.60302 -0.58249 -0.53774 -0.52815 -0.50532 -0.47547 -0.47350 -0.45002 -0.42047 -0.40708 -0.40546 -0.38951 -0.38260 -0.36630 -0.35859 -0.34851 -0.33539 -0.32877 -0.31742 -0.31019 -0.30943 -0.30358 -0.29337 -0.28738 -0.27483 -0.22949 -0.19568 -0.12013 -0.04941 -0.04499 -0.03202 -0.00950 0.00417 0.03107 0.06508 0.07287 0.08019 0.08700 0.09837 0.10428 0.11123 0.11901 0.12844 0.13192 0.14009 0.14781 0.15805 0.17586 0.19472 0.20020 0.20973 0.21597 0.22018 0.22425 0.23631 0.24302 0.25944 0.26717 0.27755 0.28084 0.28540 0.29720 0.31426 0.31897 0.32249 0.33688 0.33929 0.34209 0.35777 0.36413 0.36878 0.37837 0.38236 0.39297 0.39446 0.40226 0.41688 0.42122 0.42862 0.43495 0.44707 0.45906 0.46511 0.48956 0.51479 0.52696 0.53426 0.54745 0.56098 0.58158 0.58816 0.60298 0.61194 0.61822 0.63002 0.64190 0.66371 0.67622 0.68666 0.70718 0.76453 0.80098 0.80875 0.82181 0.83894 0.85363 0.87728 0.90623 0.93285 0.95694 0.97401 0.99969 1.03283 1.06607 1.06724 1.07740 1.09681 1.12031 1.13916 1.17603 1.18180 1.21728 1.23026 1.29227 1.32121 1.32524 1.38125 1.43101 1.48980 22.26553 22.46127 22.51345 22.56042 22.56227 22.60506 22.61990 22.63531 22.66177 22.68235 22.74246 22.76659 31.47364 31.49552 31.49825 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 N N N C C C C C C C C C C C C H H H H H H H H H -0.408394 -0.011982 -0.013119 -0.543693 -0.414440 0.299197 0.206896 0.278233 -0.312134 -0.419413 0.138336 -0.297919 -0.202516 -0.274023 -0.260665 0.253402 0.259520 0.237128 0.235584 0.306080 0.249302 0.221559 0.239730 0.233331 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 N N N C C C C C C C C C C C C -0.102314 -0.011982 -0.013119 -0.030771 0.058272 0.299197 0.206896 0.278233 -0.062832 -0.197853 0.138336 -0.058189 0.030815 -0.274023 -0.260665 0.00000 -2.86355780e+00 -1.96648792e+00 -3.00288397e-02 2.41967110e+02 1.48763501e+00 1.74075258e+02 2.25072005e-01 2.04545997e-01 6.91345913e+01 -11.9116 -1.7517 -0.0009 -0.0009 -0.0006 6.6912 40.7927 63.8840 119.8566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7872 63.8722 119.8529 141.5921 156.0173 162.2585 234.5710 244.1222 275.5814 357.1203 404.1304 410.7914 432.6406 452.9657 469.9560 498.8956 512.1045 547.5200 564.6170 604.1661 629.1186 649.1170 698.4556 745.6806 763.1517 786.7820 845.8551 851.1197 935.5759 946.7181 952.1163 981.6884 1039.1148 1058.0885 1062.6900 1124.1825 1136.2850 1178.6049 1182.7150 1203.2359 1230.2264 1263.4367 1290.8591 1322.8034 1334.2259 1363.6507 1402.4790 1429.6959 1455.9504 1470.4529 1486.5881 1517.5370 1537.4424 1567.7399 1623.9587 2151.1133 2164.5864 2942.0036 2986.2961 3057.9296 3085.0732 3121.6233 3146.4886 3166.5611 3193.0942 3564.0891 6.0517 5.5520 5.9202 9.8569 3.6194 4.5752 5.7308 6.2992 2.8429 5.0180 4.3835 3.6754 3.9308 3.2200 1.7939 4.3265 3.8556 5.0914 4.7208 11.5585 3.5806 5.6791 4.0490 2.9411 1.4828 5.8119 2.6813 1.5801 2.9243 3.0238 1.4018 1.3375 2.5032 3.2773 2.1484 2.5313 1.7923 1.6258 2.1655 1.1977 1.2829 1.8251 2.1509 1.7109 1.5393 1.5722 5.2389 1.8707 1.0899 1.2681 2.0167 2.3657 8.4754 5.1364 5.9791 12.6305 12.6303 1.0700 1.0658 1.0937 1.0950 1.0876 1.0916 1.0948 1.0950 1.0774 0.0059 0.0133 0.0501 0.1164 0.0519 0.0710 0.1858 0.2212 0.1272 0.3771 0.4218 0.3654 0.4335 0.3893 0.2334 0.6345 0.5957 0.8993 0.8867 2.4858 0.8350 1.4098 1.1638 0.9635 0.5088 2.1197 1.1303 0.6744 1.5081 1.5968 0.7487 0.7594 1.5925 2.1618 1.4295 1.8848 1.3634 1.3306 1.7847 1.0217 1.1440 1.7165 2.1117 1.7638 1.6144 1.7225 6.0713 2.2529 1.3612 1.6156 2.6259 3.2099 11.8034 7.4380 9.2904 34.4347 34.8669 5.4566 5.5998 6.0255 6.1403 6.2441 6.3674 6.4680 6.5779 8.0635 0.7279 1.6518 1.1844 5.3432 1.6511 2.2870 11.5904 0.3544 1.2000 1.9678 4.5052 3.2799 26.8542 35.1751 49.8963 1.7948 5.4938 4.2454 1.7056 0.7823 1.6038 3.6963 4.1310 21.3665 82.5360 1.8403 2.8704 5.0250 0.6016 4.2092 0.9954 0.5000 3.0156 2.2990 2.4610 5.6912 8.7279 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