Gaussian 09 GINC-KIMIK2034 CBGUSER 000235198 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1685999999999 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,17,11,10,9,12,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s13;s14;s3s4;s15s16;s7;s7;s11;s13;s14;s15;s16;s17;s5;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20556.inp" -scrdir="/scratch/" chk=000235198.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 000235198 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 18 7 8 11 9 11 8 17 12 17 6 12 27 29 30 10 19 20 9 12 13 14 21 15 22 16 23 18 24 18 25 26 28 1.4746 1.3951 1.4319 1.4023 1.3396 1.3779 1.3553 1.3796 1.3754 1.4146 1.3747 1.0248 1.0325 1.0325 1.5107 1.1145 1.1219 1.4411 1.4286 1.4025 1.4011 1.0809 1.3969 1.0928 1.3983 1.0879 1.3992 1.0893 1.3983 1.0889 1.1038 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 9 8 12 6 6 12 5 5 29 1 1 1 10 10 19 1 1 3 2 2 8 7 7 13 1 1 2 4 4 5 10 10 15 10 10 16 13 13 18 14 14 18 3 3 4 15 15 16 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 11 17 17 12 27 27 29 30 30 10 19 20 19 20 20 3 9 9 8 12 12 13 14 14 2 21 21 5 9 9 15 22 22 16 23 23 18 24 24 18 25 25 4 26 26 16 28 28 126.2066 127.2198 106.3679 105.7362 113.5026 118.5636 124.3552 114.1384 121.4997 109.9362 109.8371 105.229 111.0329 108.9329 108.5499 111.7194 110.0007 106.4518 129.9858 105.5913 124.4163 110.1669 133.103 116.7301 119.5831 120.317 120.0993 112.1101 121.7278 126.1603 119.2127 119.1558 121.6313 119.8291 119.9045 120.2657 119.7892 120.4933 119.7174 120.1429 119.8389 120.0182 120.1702 119.8433 119.9864 127.6313 117.0138 115.3549 119.9688 120.0022 120.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 17 17 8 8 17 17 12 12 12 12 27 27 6 6 27 27 1 1 19 19 20 20 1 1 3 3 2 2 8 8 7 7 14 14 7 7 13 13 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 8 8 17 17 12 12 17 17 6 6 6 6 12 12 12 12 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 10 19 20 10 19 20 3 9 3 9 2 21 2 21 8 12 1 21 1 9 4 26 5 9 3 26 29 30 29 30 4 9 4 9 13 14 13 14 13 14 2 12 2 12 4 5 4 5 15 22 15 22 16 23 16 23 18 24 18 24 18 25 18 25 16 28 16 28 15 28 15 28 -92.9705 143.5903 28.0643 81.0967 -42.3425 -157.8684 -4.2717 176.6456 -179.3505 1.5668 -176.6997 3.7625 -1.6864 178.7758 0.0224 -179.9886 1.0146 -179.4723 -178.7305 0.1984 -0.1514 179.965 179.7924 -0.0436 0.0805 179.9658 57.1402 -58.1941 -121.9311 122.7347 0.3741 -179.7942 179.38 -0.7882 72.9929 -107.3039 -165.1801 14.5231 -47.1842 132.519 -1.0378 178.9712 179.8142 -0.1767 -179.8997 0.2684 0.0887 -179.7432 179.5807 -0.7293 -0.1231 179.5669 -179.433 0.4987 0.2687 -179.7996 -0.0723 179.8884 -179.7612 0.1995 -0.2196 179.8898 179.8482 -0.0424 0.1216 -179.9471 -179.839 0.0923 0.025 -179.9063 179.9155 -0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7800 LenP2D= 25822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.62D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00621 0.00693 0.01094 0.01102 0.01485 0.01569 0.01599 0.01676 0.01721 0.01850 0.01925 0.01943 0.02026 0.02074 0.02090 0.02093 0.02104 0.02105 0.02110 0.02111 0.02117 0.02124 0.02163 0.04848 0.04972 0.05014 0.06376 0.10195 0.13320 0.14506 0.15824 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16200 0.21619 0.21932 0.22002 0.22024 0.22470 0.23375 0.23519 0.24783 0.24869 0.24996 0.25000 0.25009 0.26507 0.31394 0.31941 0.32139 0.33275 0.34449 0.34487 0.34884 0.34923 0.34944 0.34999 0.35090 0.35899 0.37240 0.40139 0.41362 0.41683 0.41876 0.42399 0.42593 0.43106 0.43634 0.44976 0.45437 0.45846 0.45892 0.46698 0.47453 0.48773 0.49928 0.51475 0.52664 0.54124 RFO step: Lambda=-3.00933828D-06. 1 2 3 0.00216444 0.00000381 0.00000000 0.00000234 0.00000162 0.00000162 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 D67 D68 D69 D70 D71 D72 2.79976 2.64262 2.64935 2.66045 2.54750 2.58341 2.58035 2.59817 2.59216 2.68317 2.59995 1.92839 1.94747 1.94742 2.88227 2.08655 2.08703 2.68452 2.69810 2.68148 2.67561 2.05635 2.66754 2.07285 2.67233 2.07461 2.67515 2.07060 2.67093 2.07059 2.06759 2.07075 2.18819 2.23934 1.85512 1.81098 1.94862 2.06490 2.16539 2.03564 2.08215 1.92286 1.92270 1.91699 1.97940 1.88256 1.84650 1.93206 1.92790 1.89146 2.23531 1.83912 2.20875 1.93964 2.31526 2.02828 2.09363 2.10708 2.08246 1.97984 2.12671 2.17663 2.08294 2.07850 2.12175 2.09822 2.08091 2.10406 2.10308 2.08999 2.09010 2.09831 2.09123 2.09364 2.09358 2.09376 2.09585 2.23731 2.02875 2.01713 2.09070 2.09654 2.09594 -1.63296 2.50399 0.48278 1.46877 -0.67747 -2.69868 -0.02416 3.11825 -3.13316 0.00924 -3.11915 0.02468 -0.01142 3.13241 -0.00188 -3.13993 0.00817 -3.13572 -3.13397 0.00665 -0.00273 3.13914 3.14123 0.00062 -0.00066 3.14066 1.05386 -1.06377 -2.08264 2.08291 0.00179 -3.14081 3.13817 -0.00443 1.25195 -1.89492 -2.91251 0.22380 -0.81741 2.31891 -0.00479 3.13390 3.13760 -0.00690 3.14061 0.00003 0.00271 -3.13787 -3.14007 0.00217 0.00673 -3.13422 -3.14144 -0.00446 -0.00509 3.13189 -0.00381 -3.14119 3.13713 -0.00025 0.00051 3.14019 -3.13647 0.00321 -0.00082 -3.13992 3.13655 -0.00255 0.00247 3.14157 -3.13721 0.00189 -0.00005 0.00000 0.00019 -0.00019 -0.00013 -0.00002 -0.00019 -0.00020 -0.00019 -0.00082 -0.00002 0.00002 0.00003 0.00004 0.00018 0.00006 0.00006 0.00017 -0.00001 -0.00007 0.00005 -0.00004 0.00004 -0.00004 0.00006 -0.00011 -0.00003 -0.00004 -0.00004 -0.00003 0.00005 -0.00004 -0.00008 0.00002 0.00006 0.00021 0.00009 0.00002 0.00009 -0.00014 0.00005 0.00009 0.00009 -0.00011 -0.00007 0.00000 -0.00001 0.00011 0.00009 -0.00012 0.00024 -0.00007 -0.00017 -0.00004 0.00006 -0.00001 -0.00001 -0.00002 0.00003 -0.00016 0.00018 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00008 0.00006 0.00003 -0.00006 0.00008 -0.00002 0.00004 -0.00004 0.00003 0.00005 -0.00003 0.00006 -0.00002 0.00014 0.00006 -0.00013 -0.00004 0.00009 0.00001 -0.00005 0.00005 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00011 -0.00004 -0.00005 0.00002 0.00006 0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00025 0.00022 -0.00008 -0.00022 0.00002 -0.00012 0.00012 0.00012 0.00015 0.00002 -0.00008 0.00013 0.00012 0.00001 -0.00006 -0.00012 -0.00010 -0.00006 0.00011 0.00011 0.00008 0.00014 0.00004 0.00012 0.00009 0.00014 0.00006 0.00016 0.00007 -0.00004 0.00006 0.00020 -0.00035 0.00010 0.00025 0.00015 -0.00005 -0.00008 -0.00010 0.00018 -0.00043 -0.00046 -0.00021 0.00013 0.00007 -0.00009 -0.00002 -0.00002 -0.00008 0.00005 0.00004 -0.00010 -0.00013 0.00007 0.00007 -0.00006 0.00004 0.00002 -0.00030 -0.00021 0.00048 -0.00005 0.00001 0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00008 0.00012 -0.00005 0.00001 0.00000 -0.00001 0.00021 0.00009 0.00019 -0.00091 -0.00102 -0.00092 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-0.00246 0.00011 -0.00023 -0.00011 -0.00045 -0.00012 0.00038 0.00010 0.00060 -0.00002 -0.00005 0.00032 0.00030 0.00005 0.00000 -0.00045 -0.00050 0.00017 0.00029 0.00020 0.00031 -0.00019 -0.00030 -0.00014 -0.00025 2.79963 2.64257 2.65005 2.65989 2.54723 2.58338 2.57989 2.59763 2.59173 2.68137 2.59984 1.92847 1.94758 1.94757 2.88289 2.08682 2.08735 2.68524 2.69810 2.68123 2.67565 2.05615 2.66754 2.07268 2.67240 2.07420 2.67496 2.07045 2.67071 2.07045 2.06778 2.07058 2.18788 2.23948 1.85529 1.81160 1.94894 2.06479 2.16583 2.03476 2.08258 1.92367 1.92348 1.91601 1.97916 1.88266 1.84633 1.93322 1.92860 1.88976 2.23620 1.83894 2.20804 1.93948 2.31536 2.02835 2.09361 2.10700 2.08256 1.97938 2.12757 2.17623 2.08285 2.07865 2.12168 2.09813 2.08104 2.10401 2.10293 2.09027 2.08998 2.09842 2.09127 2.09349 2.09367 2.09384 2.09568 2.23758 2.02847 2.01713 2.09065 2.09654 2.09599 -1.63160 2.50396 0.48475 1.47002 -0.67761 -2.69682 -0.02477 3.12157 -3.13369 0.01265 -3.11909 0.02287 -0.01146 3.13050 0.00367 -3.13791 0.00483 -3.13715 -3.12914 0.00676 -0.00444 3.14068 -3.14085 0.00012 0.00130 3.13938 1.05441 -1.06303 -2.08285 2.08289 0.00073 -3.14022 3.13789 -0.00306 1.25121 -1.89543 -2.91244 0.22410 -0.81826 2.31828 -0.01047 3.13111 3.13577 -0.00584 -3.13972 0.00124 0.00190 -3.14033 -3.13996 0.00194 0.00661 -3.13467 -3.14156 -0.00408 -0.00498 3.13249 -0.00383 -3.14124 3.13745 0.00004 0.00056 3.14019 -3.13692 0.00272 -0.00065 -3.13963 3.13675 -0.00223 0.00228 3.14127 -3.13735 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000818 0.000096 0.008615 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.363932e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 18 7 8 11 9 11 8 17 12 17 6 12 27 29 30 10 19 20 9 12 13 14 21 15 22 16 23 18 24 18 25 26 28 1.4816 1.3984 1.402 1.4078 1.3481 1.3671 1.3655 1.3749 1.3717 1.4199 1.3758 1.0205 1.0306 1.0305 1.5252 1.1042 1.1044 1.4206 1.4278 1.419 1.4159 1.0882 1.4116 1.0969 1.4141 1.0978 1.4156 1.0957 1.4134 1.0957 1.0941 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 8 9 8 12 6 6 12 5 5 29 1 1 1 10 10 19 1 1 3 2 2 8 7 7 13 1 1 2 4 4 5 10 10 15 10 10 16 13 13 18 14 14 18 3 3 4 15 15 16 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 11 17 17 12 27 27 29 30 30 10 19 20 19 20 20 3 9 9 8 12 12 13 14 14 2 21 21 5 9 9 15 22 22 16 23 23 18 24 24 18 25 25 4 26 26 16 28 28 125.3741 128.3048 106.2908 103.7616 111.6475 118.3101 124.0676 116.6337 119.2981 110.172 110.1625 109.8356 113.4111 107.863 105.7968 110.6988 110.4608 108.3728 128.0739 105.3741 126.5519 111.133 132.6549 116.2118 119.9562 120.727 119.3161 113.4367 121.8517 124.7114 119.3437 119.0892 121.5671 120.2189 119.2273 120.5537 120.4978 119.7476 119.754 120.2245 119.8185 119.9565 119.9533 119.9635 120.0832 128.1884 116.2388 115.5728 119.7884 120.1229 120.0885 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 17 17 8 8 17 17 12 12 12 12 27 27 6 6 27 27 1 1 19 19 20 20 1 1 3 3 2 2 8 8 7 7 14 14 7 7 13 13 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 8 8 17 17 12 12 17 17 6 6 6 6 12 12 12 12 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 10 19 20 10 19 20 3 9 3 9 2 21 2 21 8 12 1 21 1 9 4 26 5 9 3 26 29 30 29 30 4 9 4 9 13 14 13 14 13 14 2 12 2 12 4 5 4 5 15 22 15 22 16 23 16 23 18 24 18 24 18 25 18 25 16 28 16 28 15 28 15 -93.5617 143.4678 27.6611 84.1542 -38.8163 -154.623 -1.3842 178.6625 -179.517 0.5297 -178.7139 1.4138 -0.6541 179.4736 -0.1078 -179.9045 0.4683 -179.6637 -179.563 0.3809 -0.1567 179.8594 -180.0207 0.0357 -0.0377 179.9463 60.3819 -60.9495 -119.3267 119.3418 0.1028 -179.955 179.8042 -0.2537 71.7314 -108.5709 -166.8747 12.823 -46.8341 132.8635 -0.2742 179.5591 179.7715 -0.3952 -180.0561 0.0016 0.1553 -179.787 -179.9127 0.1244 0.3853 -179.5775 -179.991 -0.2555 -0.2915 179.444 -0.2182 -179.9769 179.7442 -0.0145 0.0292 179.9196 -179.7062 0.1841 -0.047 -179.9042 179.7113 -0.1458 0.1413 179.9985 -179.7489 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 0 228.1685999999999 AuxInfo=1/0/N:18,15,16,13,14,7,17,11,10,9,12,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s13;s14;s3s4;s15s16;s7;s7;s11;s13;s14;s15;s16;s17;s5;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299770 0.000000 2.513126 3.650421 0.000000 4.121824 3.784650 2.450418 0.000000 4.706059 3.111237 4.239916 2.375775 0.000000 6.017992 4.525788 5.147589 2.846549 1.414560 0.000000 1.474631 3.718520 3.155614 5.265375 6.141930 7.415707 0.000000 1.395127 2.331625 1.377950 2.750072 3.723825 4.909630 2.559571 0.000000 2.259142 1.402312 2.493995 2.421626 2.447591 3.771409 3.698780 1.441051 0.000000 2.460871 4.416309 3.867836 5.932679 6.805043 8.054978 1.510714 3.389827 4.447286 0.000000 1.431905 1.339628 3.620432 4.544413 4.364589 5.770390 2.603710 2.263327 2.186334 3.331997 0.000000 3.592616 2.597126 2.865810 1.379554 1.374743 2.466927 4.958289 2.443227 1.428573 5.655289 3.599693 0.000000 3.141003 4.944713 3.644056 5.651809 6.810211 7.919954 2.518215 3.553817 4.657487 1.402528 4.137686 5.617297 0.000000 3.448891 5.089191 5.222458 7.167617 7.761619 9.068509 2.526317 4.578212 5.437321 1.401106 3.895305 6.730421 2.429232 0.000000 4.414041 5.980691 4.888528 6.698371 7.770666 8.828053 3.802920 4.818421 5.777206 2.422275 5.213164 6.666111 1.396885 2.800015 0.000000 4.639213 6.102863 6.153628 8.017096 8.616863 9.871143 3.809028 5.616285 6.422958 2.421776 5.025786 7.627321 2.799168 1.398297 2.422353 0.000000 3.642445 4.111491 1.355251 1.375370 3.623765 4.221651 4.482191 2.285806 2.733433 5.135990 4.478013 2.368382 4.760985 6.473114 5.871486 7.326239 0.000000 5.032614 6.495291 6.016738 7.813301 8.622177 9.762916 4.307823 5.717320 6.570847 2.797154 5.591662 7.600441 2.423224 2.424025 1.399201 1.398332 7.070186 0.000000 2.117341 4.069804 4.087267 6.090218 6.749767 8.071894 1.114501 3.371374 4.325840 2.184149 2.817328 5.657714 3.441290 2.651296 4.595958 4.040870 5.386284 4.835300 0.000000 2.117967 4.392878 2.814964 5.158303 6.413967 7.581627 1.121889 2.708843 4.057074 2.168013 3.457695 5.127529 2.746451 3.326646 4.088210 4.497672 4.157691 4.802629 1.791359 0.000000 2.201488 2.161414 4.610971 5.620986 5.272507 6.687034 2.904310 3.290369 3.240060 3.473745 1.080895 4.630349 4.510551 3.641332 5.456663 4.767779 5.540348 5.566951 2.767227 3.907984 0.000000 3.087915 4.863016 2.812495 4.850773 6.299224 7.304134 2.718040 3.076473 4.272859 2.165570 4.260028 5.035718 1.092839 3.418488 2.164348 3.891995 3.845301 3.415158 3.784476 2.614018 4.859583 0.000000 3.635515 5.131565 5.734169 7.629352 8.029921 9.392136 2.740400 4.936178 5.688965 2.166481 3.843301 7.065799 3.418086 1.087923 3.887918 2.155699 7.006544 3.407367 2.412391 3.626701 3.330649 4.320624 0.000000 5.164067 6.620207 5.178668 6.823533 8.040513 8.970451 4.673768 5.322140 6.251493 3.409387 6.005965 6.951335 2.156889 3.889339 1.089327 3.409681 5.984648 2.160885 5.553888 4.811828 6.358045 2.489698 4.977239 0.000000 5.504102 6.816160 7.188122 9.004811 9.451374 10.732125 4.682386 6.567914 7.287073 3.408461 5.715140 8.530446 3.888098 2.157878 3.409236 1.088931 8.364920 2.159436 4.723826 5.422502 5.281976 4.980924 2.479490 4.309118 0.000000 4.582695 5.214763 2.100980 2.100081 4.474577 4.813324 5.219906 3.292213 3.836591 5.801402 5.531694 3.341969 5.257479 7.181092 6.287991 7.963323 1.103835 7.578374 6.147464 4.712380 6.579081 4.231800 7.781812 6.252467 9.031415 0.000000 4.831082 2.849501 4.873556 3.315418 1.024816 2.058370 6.303322 4.101109 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8.116352 8.788277 10.042044 3.857933 5.726518 6.568273 2.456981 5.185919 7.769178 2.828392 1.414135 2.447387 0.000000 3.617603 4.104860 1.365462 1.371711 3.616836 4.216458 4.439314 2.260671 2.719850 5.127014 4.438822 2.358118 4.767462 6.491866 5.909532 7.374861 0.000000 5.134427 6.692077 6.049511 7.920876 8.801524 9.941062 4.363615 5.835245 6.723940 2.838399 5.748537 7.750776 2.451217 2.448134 1.415627 1.413393 7.126785 0.000000 2.101857 4.051080 4.029459 6.045458 6.712482 8.036146 1.104156 3.353555 4.289083 2.176236 2.783030 5.618281 3.455040 2.657188 4.622541 4.064669 5.336060 4.868058 0.000000 2.075002 4.336691 2.710648 5.060260 6.321739 7.487332 1.104407 2.645810 3.971732 2.173412 3.388413 5.033680 2.775820 3.347716 4.135653 4.542756 4.060501 4.858607 1.790979 0.000000 2.181703 2.161508 4.574807 5.601354 5.265755 6.685515 2.904477 3.278271 3.227766 3.552732 1.088171 4.618948 4.597587 3.782173 5.584163 4.938779 5.508669 5.731233 2.736710 3.860599 0.000000 3.134979 4.943381 2.801922 4.867779 6.347467 7.345428 2.740488 3.132144 4.326015 2.176393 4.307119 5.076837 1.096904 3.437277 2.184046 3.925263 3.839070 3.448397 3.794988 2.635055 4.912871 0.000000 3.705812 5.275230 5.726059 7.685413 8.144924 9.506345 2.763198 5.008668 5.786309 2.180013 3.971014 7.157389 3.442206 1.097835 3.920567 2.178520 7.021656 3.441341 2.410331 3.636651 3.476601 4.343927 0.000000 5.250400 6.783759 5.212440 6.913968 8.188032 9.114197 4.723683 5.426318 6.381353 3.445392 6.126016 7.077678 2.175185 3.918455 1.095714 3.440449 6.033352 2.180292 5.586067 4.864978 6.483562 2.514066 5.016271 0.000000 5.607573 7.026686 7.217474 9.118953 9.646872 10.929545 4.734505 6.685713 7.447153 3.447857 5.891613 8.690314 3.924091 2.179017 3.441656 1.095707 8.423402 2.179636 4.751348 5.470394 5.472471 5.020950 2.506219 4.347601 0.000000 4.545424 5.198200 2.093469 2.091500 4.464057 4.806565 5.158502 3.257400 3.813547 5.758765 5.479553 3.325458 5.224052 7.161157 6.280997 7.968184 1.094123 7.588784 6.082927 4.606224 6.533911 4.188402 7.760773 6.255763 9.045160 0.000000 4.774361 2.800695 4.844364 3.295254 1.020462 2.087210 6.253428 4.041683 2.642895 6.988253 4.141279 2.075659 7.161429 7.857493 8.148996 8.770894 4.430427 8.903458 6.721073 6.601401 4.908031 6.755195 8.020190 8.516311 9.548890 5.357754 0.000000 6.197648 7.649507 7.023929 8.807652 9.667467 10.763366 5.459408 6.850392 7.689455 3.934195 6.755490 8.660380 3.443818 3.441840 2.182147 2.179767 8.034643 1.095796 5.944009 5.933469 6.705774 4.354448 4.346804 2.512698 2.511988 8.445265 9.763554 0.000000 6.263584 4.974685 5.187347 2.830950 2.021700 1.030558 7.600187 5.078009 4.104204 8.160712 6.146761 2.761672 7.866843 9.260369 8.725953 10.004056 4.145683 9.761059 8.343794 7.662406 7.101286 7.169140 9.690056 8.758863 10.918170 4.606478 2.759926 10.519116 0.000000 6.262787 4.975220 5.192378 2.836537 2.021566 1.030531 7.605187 5.080382 4.106627 8.450615 6.147513 2.764966 8.350225 9.591538 9.400756 10.522465 4.151562 10.436653 8.218578 7.563683 7.102593 7.623423 9.889911 9.553306 11.442025 4.613217 2.759878 11.300747 1.686647 0.000000 1.0062607 0.2118017 0.1983944 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= 196 196 196 197 197 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7765 LenP2D= 25690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.04D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.721484944435 -791.743205626735 -0.021720682299 -791.875991707085 -0.132786080351 -791.886891868680 -0.010900161594 -791.920927026235 -0.034035157556 -791.923891171376 -0.002964145140 -791.924360239452 -0.000469068076 -791.924394267199 -0.000034027747 -791.924397983973 -0.000003716775 -791.924290516742 0.000107467231 -791.924290552017 -0.000000035275 -791.924290818088 -0.000000266071 -791.924290935111 -0.000000117023 -791.924290945172 -0.000000010061 -791.924290945888 -0.000000000716 -791.924290946084 -0.000000000196 -791.924290946094 -0.000000000010 -791.924290946 17 7.883706329154e+02 -4.270980532921e+03 1.476820779416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07334313e+00 2.48427676e-01 1.87946472e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006674018 0.009173000 -0.003010833 0.005333640 0.006286798 -0.005580638 -0.013449796 0.007553897 0.003848290 0.001191582 0.002295602 -0.001198742 0.000153195 0.007179894 -0.002894131 0.005433007 -0.011429090 0.001416040 0.000518622 -0.002932109 0.013600277 0.017836397 -0.002721510 -0.005267459 -0.014025505 -0.004650646 0.007845373 0.002914823 0.003660065 0.009392734 0.001650677 -0.023156454 0.009273150 -0.002959499 -0.001944805 0.002232189 0.006218513 -0.006990998 0.000691319 -0.001000146 0.003482015 0.001532964 0.001512914 -0.009109087 -0.004782740 -0.008365397 0.007162015 -0.003114364 0.006550894 0.000424385 -0.003532364 -0.007731332 -0.002243412 -0.007094913 0.002337907 -0.003265893 -0.005177182 0.003332700 0.007574922 -0.007845397 -0.002515119 0.003992664 0.000003223 0.001961057 -0.001195229 0.001527394 0.000159127 0.005090509 0.003681137 0.000046241 -0.003836293 -0.001955611 -0.003643466 0.002796902 -0.001133875 -0.001704894 0.006046778 -0.001197162 -0.004483572 -0.003893780 0.003600258 -0.003422614 -0.001117070 -0.003093220 -0.002297916 0.001490377 -0.005011094 0.001773944 0.004276556 0.003245378 0.023156454 0.006029814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.929039093647 -791.929197266421 -0.000158172774 -791.929188400564 0.000008865857 -791.929200517450 -0.000012116886 -791.929131917200 0.000068600250 -791.929131264334 0.000000652865 -791.929132262249 -0.000000997915 -791.929132285894 -0.000000023645 -791.929132326464 -0.000000040570 -791.929132327463 -0.000000000999 -791.929132327602 -0.000000000139 -791.929132327639 -0.000000000037 -791.929132328 12 7.882185915460e+02 -4.260590870661e+03 1.471721099865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.071172 -14.052819 -14.020258 -14.007709 -14.005726 -13.999406 -9.992674 -9.976333 -9.972757 -9.963996 -9.959926 -9.939809 -9.927080 -9.917474 -9.915971 -9.915061 -9.914082 -9.911188 -0.960063 -0.926539 -0.889710 -0.839977 -0.808795 -0.784381 -0.747555 -0.714301 -0.691618 -0.683034 -0.647690 -0.609755 -0.592528 -0.559146 -0.552897 -0.542057 -0.506742 -0.495928 -0.472578 -0.464586 -0.461653 -0.456792 -0.433151 -0.420595 -0.415090 -0.409901 -0.405778 -0.385482 -0.382859 -0.381247 -0.360863 -0.349492 -0.330338 -0.318177 -0.314381 -0.307254 -0.264316 -0.251969 -0.242785 -0.237471 -0.235091 -0.230110 -0.212924 -0.206160 -0.197822 -0.065125 -0.051938 -0.046885 -0.037619 -0.012435 0.051301 0.073959 0.076819 0.084801 0.086728 0.095127 0.100055 0.108999 0.117443 0.124559 0.126961 0.133027 0.141242 0.143915 0.147032 0.149899 0.157107 0.170702 0.184432 0.193475 0.207023 0.217293 0.229441 0.230867 0.245206 0.250882 0.260691 0.263905 0.267565 0.273373 0.274327 0.281668 0.292957 0.294067 0.301538 0.315486 0.321758 0.328064 0.333210 0.340126 0.341480 0.342461 0.353757 0.361200 0.369932 0.384018 0.386697 0.391651 0.395260 0.401333 0.408724 0.419457 0.425922 0.429155 0.436098 0.446393 0.461197 0.474234 0.479962 0.486817 0.490534 0.496103 0.512931 0.520808 0.534074 0.546721 0.569871 0.576814 0.590520 0.603859 0.605397 0.615479 0.619053 0.636130 0.652221 0.660270 0.664114 0.675013 0.682481 0.691362 0.701750 0.719527 0.740841 0.760822 0.810539 0.834932 0.839686 0.855762 0.880185 0.893142 0.904196 0.923230 0.931264 0.936200 0.951107 0.973400 0.994149 0.995122 1.019561 1.028164 1.034092 1.096463 1.107304 1.131236 1.158968 1.163716 1.177208 1.209817 1.256912 1.288120 1.303664 1.338896 1.389400 1.439193 1.443699 1.491172 1.505809 1.559343 22.290741 22.355403 22.454524 22.496040 22.520535 22.546735 22.578585 22.603873 22.644374 22.665073 22.720862 22.768167 31.405431 31.468859 31.479000 31.523529 31.546582 31.563577 22.044600 22.046945 22.050485 22.047343 22.046174 22.046466 15.955367 15.952840 15.955271 15.956688 15.957225 15.951017 15.955646 15.955089 15.955996 15.956236 15.955879 15.954629 1.783364 1.923386 1.896381 1.974296 2.070466 1.567106 1.955534 1.665043 1.858931 1.607402 1.687177 1.727478 1.728791 1.540539 1.520337 1.515180 1.438448 1.654067 1.161591 1.552927 1.310805 1.587189 1.293843 1.383030 1.542062 1.271592 1.578396 1.403983 1.266212 1.216415 1.346365 1.333002 0.993245 1.383867 1.428824 1.366057 1.927477 1.641400 1.528256 1.811562 1.157187 1.329547 1.813935 1.921667 1.701040 1.750622 1.486325 1.388009 1.873780 1.934341 1.743286 1.629816 1.434724 1.220043 1.437976 1.864146 1.607426 1.706465 1.786546 1.135271 1.810681 1.244597 1.178234 1.407936 1.417366 1.613368 1.564291 1.347503 1.685860 1.537558 1.078940 1.295486 1.927142 1.588506 1.930417 1.337098 1.641779 1.433524 1.621176 1.660419 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PT1145.300S 2017-12-17T19:56:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.147532 -0.074358 -0.042564 -0.082129 -0.374242 -0.495033 -0.594425 0.149840 -0.093721 0.508968 -0.207456 0.155288 -0.363594 -0.429161 -0.232909 -0.224019 -0.368390 -0.237183 0.227637 0.258473 0.267542 0.273461 0.235293 0.233975 0.231647 0.238372 0.350735 0.235499 0.299973 0.300014 0.00000 -13.99941 -9.99267 -9.97633 -9.97276 -9.96400 -9.95993 -9.93981 -9.92708 -9.91747 -9.91597 -9.91506 -9.91408 -9.91119 -0.96006 -0.92654 -0.88971 -0.83998 -0.80880 -0.78438 -0.74756 -0.71430 -0.69162 -0.68303 -0.64769 -0.60976 -0.59253 -0.55915 -0.55290 -0.54206 -0.50674 -0.49593 -0.47258 -0.46459 -0.46165 -0.45679 -0.43315 -0.42059 -0.41509 -0.40990 -0.40578 -0.38548 -0.38286 -0.38125 -0.36086 -0.34949 -0.33034 -0.31818 -0.31438 -0.30725 -0.26432 -0.25197 -0.24278 -0.23747 -0.23509 -0.23011 -0.21292 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-0.417115 -0.228493 -0.221743 -0.373805 -0.233604 0.226586 0.260639 0.264836 0.270417 0.227190 0.229795 0.228250 0.242031 0.348295 0.231547 0.303635 0.303510 0.00000 -1.01906782e+00 2.18186731e-01 1.85601402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5902 0.5546 0.4718 2.6906 -97.7714 -101.6359 -103.5979 -7.9833 2.9094 7.2466 3.2304 -0.6342 -2.5962 -7.9833 2.9094 7.2466 -41.4269 -21.6866 20.7227 -22.4503 -13.0596 -7.3440 -10.2685 -9.7141 6.8213 -5.4858 -5697.0729 -944.5419 -568.5325 -198.0252 326.4614 -22.9260 -4.7487 32.0272 1.2556 -1095.7412 -1064.6723 -251.9378 81.2271 16.3258 -2.1874 0 -791.9291323 9.058E-9 1.915E-4 2.4017103,-0.4715071,-1.9302032,-5.9353826,2.1630696,5.3876911 C01 [X(C12H12N6)] -1.0190678 0.2181867 0.1856014 @ 0.000091940 -0.000106870 -0.000042846 -0.000289714 -0.000427055 -0.000143365 0.000313011 -0.000093760 -0.000199549 -0.000196120 0.000079127 -0.000041092 0.000544549 -0.000468082 -0.000193132 -0.000784482 0.000590445 0.000169590 0.000035642 0.000024680 -0.000173685 -0.000511725 -0.000235899 0.000019444 0.000335428 0.000364873 0.000069193 -0.000092125 -0.000184870 -0.000218118 0.000059007 0.000408176 0.000149145 0.000050836 -0.000188247 0.000176038 0.000087931 0.000024224 0.000092229 0.000026774 0.000174584 0.000154702 -0.000036191 0.000001387 -0.000019659 -0.000033691 -0.000041196 -0.000048551 0.000072451 0.000267254 0.000104379 -0.000027968 0.000010066 -0.000032624 0.000062289 -0.000017349 0.000172553 0.000045781 0.000064893 0.000157179 0.000088015 0.000018245 -0.000048338 -0.000031914 0.000024948 -0.000023493 -0.000007248 -0.000083698 -0.000079851 -0.000011812 0.000033135 0.000014494 0.000014225 -0.000029174 -0.000000227 -0.000032169 -0.000061946 -0.000019764 0.000095780 0.000016572 -0.000037433 0.000024606 0.000000116 0.000042638 0.000060891 -0.000072545 0.000014353 0.000046002 -0.000092033 -0.000014209 228.1685999999999 AuxInfo=1/0/N:18,15,16,13,14,7,17,11,10,9,12,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s13;s14;s3s4;s15s16;s7;s7;s11;s13;s14;s15;s16;s17;s5;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000235198 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,17,11,10,9,12,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s13;s14;s3s4;s15s16;s7;s7;s11;s13;s14;s15;s16;s17;s5;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21006.inp" -scrdir="/scratch/" chk=000235198-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 000235198 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000806 0.000199 0.072772 0.028567 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.751843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.7220251891 204 480 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:18,15,16,13,14,7,17,11,10,9,12,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s13;s14;s3s4;s15s16;s7;s7;s11;s13;s14;s15;s16;s17;s5;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299190 0.000000 2.486429 3.651718 0.000000 4.101517 3.782446 2.462126 0.000000 4.688558 3.104965 4.246645 2.374284 0.000000 6.003319 4.524839 5.157805 2.845057 1.419874 0.000000 1.481572 3.730470 3.102089 5.233806 6.126121 7.399206 0.000000 1.398412 2.332856 1.367082 2.724644 3.699981 4.887043 2.559189 0.000000 2.242093 1.407848 2.490014 2.416112 2.447069 3.774048 3.684497 1.420587 0.000000 2.513383 4.514222 3.840997 5.955002 6.869467 8.115916 1.525232 3.442527 4.507866 0.000000 1.401976 1.348079 3.578714 4.517760 4.354157 5.763785 2.595299 2.240760 2.168480 3.405467 0.000000 3.574793 2.597028 2.871221 1.374892 1.375836 2.469325 4.937830 2.418333 1.427771 5.706025 3.582617 0.000000 3.205972 5.060041 3.637748 5.691116 6.893465 7.997313 2.549753 3.626560 4.738844 1.418978 4.219996 5.687576 0.000000 3.526238 5.239955 5.218494 7.228382 7.881637 9.186350 2.556921 4.659164 5.542310 1.415872 4.024006 6.828018 2.446549 0.000000 4.499415 6.142377 4.909504 6.779108 7.909877 8.963063 3.849172 4.918531 5.901590 2.454057 5.335271 6.784339 1.411602 2.822746 0.000000 4.737155 6.295572 6.176264 8.116352 8.788276 10.042044 3.857932 5.726517 6.568273 2.456981 5.185919 7.769177 2.828392 1.414134 2.447388 0.000000 3.617602 4.104859 1.365462 1.371711 3.616836 4.216458 4.439314 2.260670 2.719850 5.127014 4.438822 2.358118 4.767462 6.491866 5.909532 7.374861 0.000000 5.134427 6.692076 6.049511 7.920876 8.801524 9.941062 4.363614 5.835245 6.723940 2.838398 5.748536 7.750775 2.451217 2.448134 1.415627 1.413393 7.126784 0.000000 2.101858 4.051080 4.029459 6.045459 6.712482 8.036146 1.104157 3.353556 4.289083 2.176236 2.783030 5.618281 3.455040 2.657188 4.622541 4.064669 5.336060 4.868058 0.000000 2.075002 4.336691 2.710649 5.060261 6.321739 7.487333 1.104408 2.645810 3.971732 2.173412 3.388414 5.033680 2.775821 3.347717 4.135654 4.542756 4.060501 4.858607 1.790980 0.000000 2.181703 2.161507 4.574807 5.601355 5.265755 6.685515 2.904478 3.278271 3.227766 3.552733 1.088171 4.618948 4.597588 3.782173 5.584164 4.938780 5.508669 5.731233 2.736710 3.860599 0.000000 3.134978 4.943380 2.801923 4.867780 6.347468 7.345429 2.740488 3.132144 4.326015 2.176392 4.307119 5.076837 1.096904 3.437277 2.184046 3.925262 3.839070 3.448397 3.794988 2.635055 4.912871 0.000000 3.705812 5.275230 5.726059 7.685414 8.144924 9.506345 2.763198 5.008668 5.786309 2.180013 3.971014 7.157388 3.442205 1.097836 3.920567 2.178520 7.021656 3.441341 2.410330 3.636651 3.476601 4.343926 0.000000 5.250400 6.783759 5.212440 6.913968 8.188032 9.114198 4.723683 5.426319 6.381353 3.445391 6.126017 7.077678 2.175185 3.918455 1.095714 3.440449 6.033353 2.180292 5.586067 4.864979 6.483563 2.514066 5.016271 0.000000 5.607574 7.026685 7.217474 9.118953 9.646871 10.929545 4.734504 6.685713 7.447153 3.447857 5.891612 8.690313 3.924091 2.179017 3.441656 1.095707 8.423402 2.179636 4.751349 5.470395 5.472472 5.020949 2.506219 4.347600 0.000000 4.545424 5.198201 2.093468 2.091501 4.464058 4.806566 5.158503 3.257400 3.813547 5.758766 5.479554 3.325458 5.224052 7.161157 6.280997 7.968184 1.094123 7.588784 6.082927 4.606224 6.533911 4.188402 7.760773 6.255763 9.045160 0.000000 4.774361 2.800696 4.844363 3.295253 1.020461 2.087209 6.253428 4.041683 2.642894 6.988253 4.141280 2.075659 7.161429 7.857493 8.148996 8.770894 4.430426 8.903457 6.721073 6.601401 4.908031 6.755195 8.020190 8.516312 9.548890 5.357754 0.000000 6.197648 7.649506 7.023929 8.807653 9.667467 10.763366 5.459407 6.850392 7.689455 3.934194 6.755489 8.660380 3.443818 3.441839 2.182148 2.179767 8.034643 1.095796 5.944009 5.933470 6.705775 4.354448 4.346804 2.512698 2.511988 8.445266 9.763554 0.000000 6.263584 4.974685 5.187346 2.830950 2.021700 1.030558 7.600187 5.078008 4.104203 8.160712 6.146761 2.761673 7.866843 9.260369 8.725953 10.004055 4.145682 9.761058 8.343794 7.662406 7.101285 7.169140 9.690056 8.758863 10.918170 4.606478 2.759925 10.519116 0.000000 6.262787 4.975220 5.192377 2.836536 2.021567 1.030531 7.605187 5.080381 4.106627 8.450615 6.147513 2.764966 8.350225 9.591538 9.400756 10.522465 4.151562 10.436653 8.218578 7.563683 7.102593 7.623424 9.889911 9.553307 11.442025 4.613217 2.759878 11.300747 1.686648 0.000000 C12H12N6 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 0 228.1685999999999 AuxInfo=1/0/N:18,15,16,13,14,7,17,11,10,9,12,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s13;s14;s3s4;s15s16;s7;s7;s11;s13;s14;s15;s16;s17;s5;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0062607 0.2118017 0.1983944 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= 8778 NPrTT= 45564 LenC2= 7765 LenP2D= 25690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.04D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.735967907746 -791.757887156966 -0.021919249220 -791.884359002494 -0.126471845528 -791.894420715433 -0.010061712939 -791.925768412673 -0.031347697240 -791.928712290200 -0.002943877527 -791.929157451982 -0.000445161782 -791.929186554239 -0.000029102257 -791.929190527758 -0.000003973519 -791.929144170899 0.000046356859 -791.929144282345 -0.000000111446 -791.929144485449 -0.000000203104 -791.929144618321 -0.000000132872 -791.929144631929 -0.000000013608 -791.929144632780 -0.000000000850 -791.929144632915 -0.000000000135 -791.929144632929 -0.000000000014 -791.929144633 17 7.882185446373e+02 -4.260590878055e+03 1.471721163595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 4.52D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.65D+02 1.94D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 7.39D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 4.09D-04 1.71D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.12D-07 2.75D-05. 12 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 6.76D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.27D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.022 -19.981 163.136 -1.177 -1.860 110.770 398.812 -48.696 353.633 -19.827 -15.927 212.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.400S 2017-12-17T20:04:21.000+01:00 -14.07117 -14.05282 -14.02025 -14.00770 -14.00573 -13.99941 -9.99267 -9.97633 -9.97276 -9.96399 -9.95992 -9.93980 -9.92708 -9.91748 -9.91598 -9.91506 -9.91409 -9.91119 -0.96006 -0.92654 -0.88971 -0.83998 -0.80880 -0.78440 -0.74755 -0.71430 -0.69162 -0.68303 -0.64769 -0.60975 -0.59253 -0.55915 -0.55290 -0.54206 -0.50674 -0.49593 -0.47259 -0.46459 -0.46165 -0.45679 -0.43315 -0.42059 -0.41509 -0.40990 -0.40578 -0.38548 -0.38286 -0.38124 -0.36086 -0.34949 -0.33033 -0.31818 -0.31438 -0.30726 -0.26431 -0.25197 -0.24278 -0.23747 -0.23509 -0.23011 -0.21292 -0.20616 -0.19782 -0.06513 -0.05194 -0.04689 -0.03762 -0.01243 0.05130 0.07396 0.07682 0.08479 0.08673 0.09514 0.10006 0.10899 0.11745 0.12456 0.12696 0.13303 0.14126 0.14393 0.14703 0.14991 0.15711 0.17071 0.18444 0.19351 0.20702 0.21734 0.22946 0.23090 0.24522 0.25100 0.26073 0.26393 0.26759 0.27339 0.27436 0.28170 0.29296 0.29409 0.30151 0.31548 0.32174 0.32808 0.33322 0.34012 0.34147 0.34247 0.35377 0.36120 0.36992 0.38402 0.38670 0.39167 0.39524 0.40136 0.40871 0.41942 0.42594 0.42917 0.43613 0.44641 0.46119 0.47424 0.47998 0.48684 0.49053 0.49613 0.51294 0.52081 0.53409 0.54673 0.56987 0.57679 0.59053 0.60385 0.60539 0.61549 0.61904 0.63615 0.65222 0.66024 0.66412 0.67501 0.68248 0.69136 0.70177 0.71955 0.74085 0.76083 0.81053 0.83494 0.83970 0.85582 0.88020 0.89314 0.90420 0.92323 0.93127 0.93620 0.95111 0.97341 0.99415 0.99514 1.01960 1.02820 1.03410 1.09647 1.10734 1.13126 1.15905 1.16378 1.17723 1.20983 1.25692 1.28813 1.30367 1.33890 1.38941 1.43927 1.44372 1.49117 1.50590 1.55933 22.29074 22.35541 22.45453 22.49604 22.52053 22.54673 22.57859 22.60387 22.64437 22.66507 22.72087 22.76816 31.40544 31.46886 31.47900 31.52353 31.54658 31.56358 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.141798 -0.083854 -0.049463 -0.069214 -0.372690 -0.500800 -0.578645 0.156475 -0.096256 0.499394 -0.218025 0.151760 -0.359058 -0.417180 -0.228525 -0.221720 -0.373608 -0.233598 0.226530 0.260623 0.264924 0.270416 0.227235 0.229823 0.228256 0.242033 0.348288 0.231550 0.303621 0.303504 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 N N N C C C C C C C C C C C C -0.141798 -0.083854 -0.049463 -0.069214 -0.024402 0.106325 -0.091491 0.156475 -0.096256 0.499394 0.046899 0.151760 -0.088642 -0.189944 0.001298 0.006535 -0.131575 -0.002048 0.00000 -1.02552895e+00 2.23374734e-01 1.37615425e-01 2.28022027e+02 -1.99807172e+01 1.63135667e+02 -1.17695652e+00 -1.85983939e+00 1.10769562e+02 -2.3692 -0.0009 -0.0007 -0.0004 6.3590 8.3909 19.1171 35.2441 37.2533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5614 35.2243 37.2258 85.0833 137.7917 142.6039 164.5717 183.5428 205.7082 227.8814 275.4796 321.7571 324.6568 367.3394 404.4495 459.2008 498.3624 531.6445 551.2614 581.0007 596.5089 617.0089 642.8926 651.9698 668.6291 703.4407 719.1077 732.2115 781.1852 790.7684 804.7280 811.6857 826.1862 859.0060 860.0404 925.8527 926.9856 951.6713 976.6069 983.6072 989.9422 1002.4568 1027.1562 1079.9023 1104.7500 1130.3618 1172.8585 1174.6582 1191.0429 1203.3933 1216.2463 1237.3367 1289.2228 1298.2423 1311.8001 1315.5730 1338.4601 1361.5080 1368.9138 1373.4736 1386.1666 1417.1661 1435.3772 1444.3873 1458.7929 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