Gaussian 09 GINC-KIMIK2133 CBGUSER 000064124 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.19759999999985 0 1 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21521.inp" -scrdir="/scratch/" chk=000064124.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064124 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 16 10 12 8 11 13 9 12 14 10 12 15 9 11 9 10 18 19 20 21 22 23 24 25 26 17 27 28 29 30 31 1.7302 1.8155 1.228 1.2362 1.3654 1.3711 1.4466 1.3881 1.4175 1.4576 1.4203 1.4417 1.4592 1.3691 1.317 1.3682 1.427 1.0897 1.0934 1.0931 1.0929 1.0944 1.0944 1.0947 1.0948 1.0922 1.517 1.095 1.0948 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 8 8 11 9 9 12 10 10 12 9 4 4 9 5 5 7 2 2 6 1 1 4 3 3 5 4 4 4 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 1 17 17 27 16 16 16 29 29 30 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 13 13 12 14 14 12 15 15 11 9 10 10 7 8 8 6 8 8 4 7 7 5 6 6 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 101.2236 106.9489 125.9323 127.1188 119.5142 119.8859 120.5999 126.7484 116.626 116.6255 104.2548 105.0583 130.3773 124.5644 126.4042 121.9089 111.687 124.8469 123.6803 111.4728 122.5332 125.4158 112.051 122.372 121.8367 115.7913 111.8821 108.4149 108.0204 108.2734 109.7896 110.4584 111.5559 108.9565 108.9587 108.828 108.8296 109.6949 108.6048 108.5738 112.8794 108.1528 109.2604 109.2595 110.562 109.4225 109.4268 109.5235 109.5293 108.3402 111.5298 111.5343 109.906 108.5536 107.5783 107.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 11 11 13 13 8 8 13 13 8 8 8 11 11 11 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 15 15 10 10 15 15 10 10 10 12 12 12 11 11 9 9 4 4 10 10 4 4 9 9 1 1 1 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 11 11 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 9 9 11 11 9 9 9 9 10 10 10 10 17 17 17 17 17 17 17 17 17 4 7 17 27 28 9 10 9 10 1 7 1 7 18 19 20 18 19 20 7 8 7 8 3 6 3 6 21 22 23 21 22 23 2 8 2 8 3 5 3 5 24 25 26 24 25 26 5 8 1 4 5 7 5 7 2 6 2 6 29 30 31 29 30 31 29 30 31 -179.9909 0.0042 -179.9979 -59.2849 59.2793 0.0077 179.942 -179.9851 -0.0508 -179.9998 0.0045 -0.0071 179.9972 -169.329 -49.998 69.7183 10.6797 130.0106 -110.273 -179.9994 0.0338 -0.0141 -179.9809 179.9988 -0.0675 0.0136 179.9473 179.9872 59.8161 -59.8383 -0.0277 -120.1987 120.1468 179.9029 -0.019 -0.0951 179.9831 179.9973 0.0632 -0.0048 -179.9389 -121.5413 121.0774 -0.2206 58.4606 -58.9208 179.7813 -179.9499 0.0197 179.9899 -0.0145 179.954 -0.0172 0.0147 -179.9565 0.1323 -179.9448 -179.9447 -0.0218 -60.7835 60.7772 179.9974 178.5637 -59.8755 59.3446 59.8782 -178.561 -59.3409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8050 LenP2D= 25929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.24D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00231 0.00529 0.00612 0.00921 0.00930 0.01137 0.01171 0.01280 0.01397 0.01626 0.01841 0.02063 0.02108 0.02238 0.03202 0.03729 0.04625 0.05037 0.05233 0.05507 0.05823 0.07564 0.07595 0.07638 0.07795 0.07812 0.07875 0.10532 0.13540 0.15319 0.15776 0.15987 0.15994 0.16001 0.16002 0.16007 0.16038 0.16257 0.16480 0.16845 0.17541 0.18769 0.21871 0.23469 0.24634 0.24999 0.25000 0.25003 0.25016 0.25033 0.25059 0.25214 0.25597 0.25729 0.28331 0.30892 0.32021 0.34203 0.34214 0.34236 0.34254 0.34272 0.34279 0.34295 0.34311 0.34399 0.34462 0.34513 0.34728 0.34886 0.35174 0.37187 0.37212 0.37562 0.39642 0.40632 0.40863 0.43031 0.44422 0.46954 0.48313 0.52468 0.54033 0.60474 0.83616 0.89549 RFO step: Lambda=-9.34642375D-07. 1 2 3 0.00186368 0.00000438 0.00000000 0.00000368 0.00000284 0.00000284 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 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.39697 3.60573 2.40664 2.39018 2.66560 2.62074 2.78221 2.61956 2.67688 2.78766 2.72518 2.68961 2.79934 2.62135 2.57812 2.65244 2.71447 2.08642 2.08013 2.08647 2.07788 2.08428 2.08426 2.08265 2.08296 2.07811 2.89583 2.07946 2.07942 2.08670 2.08669 2.08875 1.72227 1.85163 2.21112 2.22042 2.08967 2.10497 2.08854 2.21753 2.05344 2.01221 1.81033 1.83687 2.29012 2.15619 2.20339 2.12600 1.95380 2.12595 2.21468 1.94256 2.12266 2.18836 1.97216 2.13094 2.11783 2.03442 1.92414 1.88408 1.92464 1.91258 1.90459 1.91372 1.87646 1.92100 1.92108 1.92408 1.92416 1.89720 1.92027 1.92116 1.87200 1.88941 1.93143 1.92987 1.89239 1.86204 1.86219 1.97088 1.97075 1.89928 1.95000 1.95010 1.90517 1.89300 1.88151 1.88158 3.13760 -0.00297 -3.14020 -1.01262 1.01547 -0.00088 -3.13766 -3.13653 0.00987 -3.14018 0.00051 -0.00457 3.13611 -2.09858 -0.00994 2.08037 1.05019 3.13882 -1.05405 -3.13888 0.00171 0.00214 -3.14045 -3.14144 -0.00092 0.00071 3.14124 3.14150 1.04537 -1.04542 -0.00067 -2.09679 2.09560 3.13951 -0.00145 -0.00133 3.14090 3.14144 0.00091 -0.00090 -3.14143 -2.11265 2.08977 -0.01076 1.02961 -1.05115 3.13151 3.13998 -0.00070 3.14075 0.00010 -3.13971 0.00101 -0.00246 3.13826 -0.00274 3.13818 -3.13876 0.00216 -1.06212 1.06234 -3.14141 -3.12164 -0.99719 1.08225 0.99751 3.12197 -1.08178 -0.00022 0.00007 -0.00023 -0.00025 -0.00001 0.00029 0.00003 0.00004 0.00007 -0.00010 0.00008 0.00011 -0.00008 -0.00004 0.00012 0.00015 0.00015 0.00005 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00000 0.00010 -0.00010 0.00002 -0.00002 -0.00001 0.00006 0.00000 -0.00006 0.00007 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00003 0.00013 -0.00009 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00003 0.00006 0.00005 0.00000 -0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00002 0.00005 -0.00002 0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00068 0.00008 -0.00019 -0.00024 0.00000 0.00005 0.00006 0.00004 0.00016 -0.00019 0.00007 0.00015 -0.00015 -0.00009 0.00013 0.00028 0.00024 0.00013 0.00018 0.00023 0.00006 0.00004 0.00004 0.00008 0.00008 0.00000 -0.00005 0.00003 0.00005 0.00005 0.00005 0.00008 0.00006 0.00001 0.00063 -0.00065 0.00005 -0.00007 0.00002 0.00020 0.00002 -0.00022 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00010 0.00004 -0.00016 -0.00052 0.00052 0.00000 0.00006 0.00006 -0.00012 -0.00022 -0.00040 0.00043 0.00080 -0.00050 -0.00010 0.00011 0.00018 0.00016 -0.00019 -0.00024 -0.00002 0.00026 0.00015 0.00016 -0.00024 -0.00025 -0.00008 0.00015 -0.00007 -0.00007 -0.00002 -0.00004 0.00005 0.00010 0.00017 -0.00001 -0.00011 -0.00006 -0.00010 -0.00057 -0.00098 -0.00098 -0.00096 -0.00096 0.00044 -0.00147 -0.00186 -0.00377 -0.00107 -0.00070 0.00128 0.00164 0.00333 0.00392 0.00381 0.00053 0.00113 0.00102 -0.00145 -0.00028 -0.00113 0.00004 0.00060 -0.00010 0.00028 -0.00042 -0.00014 -0.00009 -0.00028 0.00018 0.00023 0.00004 0.00017 0.00014 0.00008 0.00006 -0.00053 0.00016 -0.00044 0.00025 0.00067 0.00071 0.00062 0.00059 0.00063 0.00054 0.00073 -0.00034 0.00102 0.00064 -0.00108 -0.00007 0.00065 0.00166 0.00165 0.00168 -0.00057 -0.00054 0.00037 0.00041 0.00038 0.00037 0.00041 0.00038 0.00035 0.00039 0.00037 -0.00041 0.00061 -0.00025 -0.00018 -0.00015 0.00032 -0.00003 0.00001 0.00018 -0.00018 0.00018 0.00004 -0.00016 -0.00008 0.00006 -0.00002 0.00000 -0.00001 -0.00016 -0.00008 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 -0.00018 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00017 -0.00006 -0.00010 0.00003 0.00000 -0.00003 0.00005 -0.00008 0.00003 0.00019 -0.00003 -0.00012 0.00016 0.00006 -0.00006 0.00000 0.00001 0.00011 -0.00012 0.00021 0.00013 -0.00034 -0.00001 0.00008 -0.00006 0.00031 0.00044 -0.00066 0.00009 0.00000 -0.00018 0.00009 0.00009 0.00011 -0.00012 -0.00014 -0.00003 0.00013 0.00010 0.00005 -0.00007 -0.00018 -0.00002 0.00020 -0.00023 -0.00028 0.00006 0.00016 0.00005 0.00004 0.00009 0.00004 -0.00003 -0.00006 -0.00008 0.00223 0.00140 0.00026 0.00031 0.00012 0.00008 -0.00184 -0.00180 -0.00372 -0.00004 0.00069 0.00185 0.00259 0.00311 0.00367 0.00334 0.00084 0.00140 0.00107 -0.00043 -0.00080 -0.00047 -0.00084 -0.00090 0.00051 -0.00087 0.00054 0.00002 0.00006 -0.00003 -0.00001 0.00002 -0.00007 0.00033 0.00100 0.00023 0.00090 0.00072 -0.00068 0.00081 -0.00058 0.00142 0.00137 0.00131 0.00134 0.00128 0.00122 0.00086 0.00120 -0.00039 -0.00116 -0.00049 -0.00082 0.00124 0.00092 0.00170 0.00099 -0.00053 -0.00123 0.00009 0.00014 0.00012 0.00021 0.00026 0.00024 -0.00003 0.00002 0.00000 -0.00109 0.00069 -0.00044 -0.00042 -0.00015 0.00037 0.00003 0.00004 0.00034 -0.00037 0.00025 0.00019 -0.00032 -0.00017 0.00020 0.00026 0.00024 0.00012 0.00002 0.00015 0.00007 0.00005 0.00006 0.00012 0.00008 0.00001 -0.00023 0.00002 0.00002 0.00004 0.00006 0.00009 0.00007 0.00018 0.00058 -0.00075 0.00008 -0.00007 -0.00001 0.00026 -0.00006 -0.00020 0.00022 -0.00004 -0.00012 0.00017 0.00009 -0.00007 -0.00002 0.00011 0.00015 -0.00027 -0.00031 0.00065 -0.00034 0.00005 0.00014 -0.00018 0.00009 0.00004 -0.00023 0.00089 -0.00050 -0.00027 0.00020 0.00027 0.00027 -0.00030 -0.00038 -0.00004 0.00039 0.00025 0.00020 -0.00031 -0.00043 -0.00010 0.00034 -0.00030 -0.00035 0.00004 0.00011 0.00010 0.00014 0.00026 0.00003 -0.00015 -0.00012 -0.00019 0.00166 0.00042 -0.00071 -0.00065 -0.00084 0.00052 -0.00331 -0.00367 -0.00750 -0.00110 -0.00001 0.00312 0.00421 0.00643 0.00759 0.00715 0.00137 0.00254 0.00209 -0.00188 -0.00109 -0.00159 -0.00080 -0.00030 0.00041 -0.00059 0.00013 -0.00012 -0.00003 -0.00031 0.00017 0.00026 -0.00003 0.00050 0.00114 0.00032 0.00095 0.00019 -0.00052 0.00037 -0.00034 0.00210 0.00207 0.00193 0.00193 0.00191 0.00176 0.00159 0.00087 0.00063 -0.00052 -0.00157 -0.00089 0.00189 0.00257 0.00334 0.00267 -0.00110 -0.00177 0.00046 0.00055 0.00050 0.00058 0.00067 0.00062 0.00032 0.00042 0.00037 3.39589 3.60643 2.40620 2.38976 2.66545 2.62111 2.78224 2.61960 2.67722 2.78729 2.72543 2.68981 2.79903 2.62118 2.57831 2.65270 2.71470 2.08654 2.08015 2.08662 2.07795 2.08433 2.08432 2.08278 2.08304 2.07812 2.89560 2.07948 2.07945 2.08675 2.08675 2.08885 1.72234 1.85181 2.21170 2.21968 2.08976 2.10490 2.08853 2.21779 2.05338 2.01202 1.81055 1.83683 2.28999 2.15637 2.20348 2.12593 1.95377 2.12606 2.21483 1.94229 2.12235 2.18901 1.97182 2.13098 2.11796 2.03424 1.92423 1.88413 1.92441 1.91347 1.90408 1.91344 1.87665 1.92127 1.92134 1.92377 1.92378 1.89716 1.92066 1.92142 1.87220 1.88910 1.93100 1.92977 1.89273 1.86175 1.86184 1.97091 1.97086 1.89938 1.95014 1.95036 1.90521 1.89286 1.88139 1.88139 3.13926 -0.00254 -3.14092 -1.01327 1.01463 -0.00036 -3.14097 -3.14019 0.00237 -3.14128 0.00050 -0.00145 3.14033 -2.09215 -0.00235 2.08751 1.05156 3.14136 -1.05196 -3.14076 0.00062 0.00055 -3.14126 3.14144 -0.00051 0.00013 3.14136 3.14138 1.04535 -1.04573 -0.00050 -2.09653 2.09558 3.14001 -0.00031 -0.00101 -3.14133 -3.14156 0.00039 -0.00053 3.14142 -2.11056 2.09184 -0.00883 1.03154 -1.04924 3.13327 3.14157 0.00017 3.14137 -0.00041 -3.14129 0.00012 -0.00058 3.14083 0.00061 3.14085 -3.13986 0.00039 -1.06166 1.06289 -3.14091 -3.12106 -0.99651 1.08287 0.99783 3.12238 -1.08142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000057 0.008793 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422192e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 16 10 12 8 11 13 9 12 14 10 12 15 9 11 9 10 18 19 20 21 22 23 24 25 26 17 27 28 29 30 31 1.7976 1.9081 1.2735 1.2648 1.4106 1.3868 1.4723 1.3862 1.4165 1.4752 1.4421 1.4233 1.4813 1.3872 1.3643 1.4036 1.4364 1.1041 1.1008 1.1041 1.0996 1.103 1.1029 1.1021 1.1023 1.0997 1.5324 1.1004 1.1004 1.1042 1.1042 1.1053 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 8 8 11 9 9 12 10 10 12 9 4 4 9 5 5 7 2 2 6 1 1 4 3 3 5 4 4 4 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 1 17 17 27 16 16 16 29 29 30 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 13 13 12 14 14 12 15 15 11 9 10 10 7 8 8 6 8 8 4 7 7 5 6 6 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 98.6785 106.0904 126.6878 127.2208 119.7295 120.6058 119.6647 127.0549 117.6537 115.2914 103.724 105.2448 131.2139 123.5407 126.245 121.8107 111.9442 121.8079 126.8918 111.3003 121.6197 125.3838 112.9965 122.0937 121.3426 116.5637 110.2453 107.95 110.274 109.5829 109.1247 109.6481 107.513 110.0652 110.0696 110.2415 110.2465 108.7017 110.0232 110.0746 107.2575 108.2553 110.6626 110.5733 108.426 106.6873 106.6956 112.9229 112.9155 108.8205 111.727 111.7327 109.1584 108.4612 107.8026 107.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 11 11 13 13 8 8 13 13 8 8 8 11 11 11 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 15 15 10 10 15 15 10 10 10 12 12 12 11 11 9 9 4 4 10 10 4 4 9 9 1 1 1 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 11 11 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 9 9 11 11 9 9 9 9 10 10 10 10 17 17 17 17 17 17 17 17 4 7 17 27 28 9 10 9 10 1 7 1 7 18 19 20 18 19 20 7 8 7 8 3 6 3 6 21 22 23 21 22 23 2 8 2 8 3 5 3 5 24 25 26 24 25 26 5 8 1 4 5 7 5 7 2 6 2 6 29 30 31 29 30 31 29 30 179.7713 -0.17 -179.9204 -58.0189 58.1821 -0.0504 -179.7748 -179.7098 0.5658 -179.919 0.029 -0.262 179.686 -120.2396 -0.5697 119.1962 60.1713 179.8413 -60.3929 -179.8446 0.0979 0.1227 -179.9348 180.0085 -0.0528 0.0409 179.9796 179.9945 59.8955 -59.898 -0.0382 -120.1372 120.0693 179.8805 -0.0832 -0.0759 -180.0396 -180.0089 0.0519 -0.0516 180.0092 -121.046 119.735 -0.6163 58.9924 -60.2266 179.4222 179.9075 -0.0398 179.9515 0.0058 -179.8924 0.0576 -0.1411 179.8089 -0.1568 179.8046 -179.8377 0.1237 -60.8549 60.8675 -179.9895 -178.8571 -57.1346 62.0083 57.1531 178.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701442 0.000000 7.377512 4.691318 0.000000 2.724900 2.992556 5.377203 0.000000 5.115999 4.139446 2.326736 3.502837 0.000000 6.185757 2.349130 2.342450 3.687194 2.422018 0.000000 2.714632 4.604054 4.778365 2.229380 2.461137 4.088497 0.000000 3.864206 2.342596 4.046505 1.365400 2.409740 2.353152 2.265162 0.000000 3.814430 3.596548 3.564697 2.169585 1.388145 2.730102 1.369098 1.368235 0.000000 5.212964 1.228001 3.667873 2.534749 2.911533 1.420308 3.632024 1.426969 2.474603 0.000000 1.730232 4.283061 5.680775 1.371068 3.473640 4.474835 1.316996 2.199005 2.120584 3.603694 0.000000 6.227524 3.685966 1.236184 4.142926 1.417463 1.441747 3.722678 2.810574 2.423804 2.558559 4.510645 0.000000 3.189195 3.008381 6.512259 1.446620 4.855713 4.515376 3.624374 2.505046 3.580063 3.139867 2.523172 5.284149 0.000000 5.613572 5.596177 2.829168 4.614650 1.457623 3.779229 2.931442 3.732851 2.463335 4.368512 4.198720 2.497469 6.040532 0.000000 7.561524 2.791734 2.759518 4.957168 3.743971 1.459191 5.547113 3.697542 4.189130 2.450338 5.875027 2.468506 5.544367 4.965098 0.000000 1.815546 7.023914 7.638530 4.072128 5.314893 6.977625 2.933414 4.869524 4.295138 6.295690 2.740940 6.641905 4.878876 5.324905 8.426968 0.000000 2.744450 8.354582 9.149705 5.364171 6.828377 8.466292 4.447134 6.297709 5.803958 7.714780 4.114413 8.158842 5.929364 6.769217 9.908410 1.516968 0.000000 2.705556 4.079062 7.432646 2.110727 5.605801 5.536210 3.963745 3.389065 4.254056 4.189355 2.688532 6.197307 1.089695 6.655745 6.610102 4.507744 5.336579 0.000000 4.017953 2.623757 6.515484 2.070648 5.102080 4.392506 4.216968 2.747562 3.952797 3.008605 3.254417 5.326427 1.093407 6.373891 5.251047 5.666803 6.727006 1.769224 0.000000 3.801775 2.942608 6.678886 2.065437 5.181918 4.612138 4.155707 2.862472 3.993826 3.247740 3.144338 5.482311 1.093127 6.409193 5.516703 5.460518 6.484455 1.785762 1.796107 0.000000 6.702175 6.111159 2.403872 5.550714 2.118916 4.018247 4.008377 4.527467 3.381635 4.899122 5.252043 2.588741 6.943916 1.092936 4.959430 6.393502 7.817380 7.628989 7.200435 7.263687 0.000000 5.415396 6.026299 3.573329 4.745785 2.087796 4.381080 2.893106 4.040897 2.746158 4.824374 4.159232 3.202355 6.170531 1.094432 5.603438 4.960769 6.348879 6.715218 6.674280 6.438175 1.778861 0.000000 5.416504 6.026452 3.572882 4.746487 2.087767 4.381348 2.893585 4.041182 2.746310 4.824797 4.160072 3.202014 6.171403 1.094356 5.603910 4.961698 6.349920 6.666166 6.458495 6.704555 1.778818 1.789600 0.000000 8.116404 3.549446 2.699923 5.584228 4.036992 2.084904 5.998604 4.308721 4.649336 3.169311 6.422842 2.713582 6.225175 5.109892 1.094690 8.889405 10.379352 7.299049 6.063028 6.061616 4.964627 5.628432 5.903280 0.000000 8.114923 3.543735 2.705773 5.581643 4.039331 2.084562 5.998651 4.306592 4.649381 3.166153 6.421546 2.716508 6.221275 5.113806 1.094759 8.889243 10.379066 7.249720 5.821417 6.336204 4.970039 5.907071 5.631788 1.773016 0.000000 7.740066 2.354125 3.841960 5.035712 4.555651 2.135714 6.033561 3.943873 4.732904 2.534084 6.135417 3.415853 5.335121 5.876845 1.092162 8.805312 10.241530 6.410671 4.920541 5.219093 5.973164 6.471012 6.472743 1.783232 1.783279 0.000000 2.411903 7.072467 7.294420 4.238293 5.013634 6.815166 2.812867 4.856055 4.131528 6.259521 2.913547 6.363897 5.184686 4.894934 8.263036 1.094965 2.147173 4.971954 6.054846 5.601224 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74100 1.22741 0.97696 1.00766 1.08122 0.80700 1.79026 1.79698 1.81093 0.21153 0.21048 0.20873 0.60505 0.69070 0.86278 0.28526 0.48509 0.90700 1.13243 0.85926 0.96682 0.85067 1.30682 1.05581 1.05012 0.43110 0.21470 0.38518 1.13246 0.85923 0.97055 0.84560 1.15445 1.18227 1.06679 0.30107 0.33663 0.39385 1.15909 0.83101 0.82806 0.68203 0.97948 0.99930 1.14853 0.04253 0.04930 0.39391 1.15911 0.83110 0.82059 0.70113 0.96075 0.97572 1.17585 0.03457 0.08176 0.41870 1.15922 0.83100 0.82575 0.71198 0.97644 0.95178 1.15198 0.10665 0.05317 0.44458 1.15960 0.83040 0.87299 0.73049 0.94763 1.09624 0.93489 -0.05252 0.16071 0.31172 1.17403 0.81396 0.74765 0.28827 0.87349 0.90077 0.93120 -0.02956 -0.00683 0.23512 1.17418 0.81398 0.76420 0.27716 0.86408 0.90813 0.86358 -0.04958 0.08619 0.20750 1.17438 0.81391 0.78691 0.17384 0.90141 0.86795 0.78320 0.13295 0.05343 0.15979 1.17420 0.81413 0.77279 0.45786 0.89843 0.86274 0.87415 -0.03014 0.18531 0.23198 1.17441 0.81439 0.78487 0.15396 0.85890 0.84895 0.80670 0.08745 0.11513 0.16082 1.17417 0.81437 0.73752 0.70091 0.98281 0.76027 0.98283 0.16604 0.07366 0.22685 1.17419 0.81435 0.73611 0.69993 0.97833 0.76743 0.96973 0.18433 0.09551 0.21147 1.17418 0.81435 0.73502 0.69573 0.76825 0.97968 0.96907 0.07666 0.19210 0.21852 1.17425 0.81423 0.72563 0.73828 0.89325 0.81361 0.97767 0.06084 0.10439 0.29295 1.17418 0.81436 0.72263 0.68302 0.85656 0.93682 0.93964 0.10595 0.22762 0.21146 0.51381 0.24918 0.51014 0.22192 0.51262 0.23166 0.50665 0.22162 0.51321 0.24152 0.51324 0.24144 0.51224 0.23811 0.51226 0.23825 0.50662 0.22153 0.51135 0.20621 0.51143 0.20631 0.51252 0.25643 0.51252 0.25626 0.51174 0.25608 4.3525 -0.3866 -0.0170 4.3697 -103.1596 -108.7204 -106.4747 -5.9085 -0.0408 -0.1278 2.9586 -2.6021 -0.3564 -5.9085 -0.0408 -0.1278 -24.0207 -28.1989 0.4026 12.0549 5.2841 -0.3646 -36.9577 -4.1672 -0.5527 -0.1384 -4872.5554 -1604.9587 -139.0177 -318.5968 -1.6106 26.7928 -2.2674 0.5143 1.3129 -1237.0695 -886.6657 -290.0966 -1.4263 -0.3826 -11.5709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905542 0.000000 7.510702 4.718742 0.000000 2.787241 3.130626 5.466480 0.000000 5.225060 4.200381 2.347392 3.566824 0.000000 6.305152 2.374360 2.344844 3.759365 2.415687 0.000000 2.816522 4.737251 4.814066 2.294103 2.473777 4.119596 0.000000 3.965975 2.425198 4.093278 1.410576 2.437811 2.376546 2.312911 0.000000 3.923002 3.694415 3.589295 2.236304 1.386211 2.741333 1.387158 1.403611 0.000000 5.328043 1.273539 3.698850 2.592890 2.928039 1.442105 3.680308 1.436434 2.502294 0.000000 1.797601 4.419851 5.748398 1.386835 3.517485 4.525595 1.364280 2.235485 2.164123 3.652122 0.000000 6.335158 3.707689 1.264828 4.203610 1.416544 1.423283 3.738752 2.828795 2.423991 2.564960 4.551526 0.000000 3.239731 3.187373 6.635479 1.472282 4.948638 4.630419 3.714117 2.576603 3.673842 3.238190 2.561458 5.378443 0.000000 5.747415 5.675546 2.826481 4.704295 1.475166 3.777974 2.961253 3.787012 2.485945 4.403102 4.271074 2.500226 6.156775 0.000000 7.713617 2.810302 2.726393 5.062043 3.745288 1.481349 5.600944 3.748991 4.221597 2.501410 5.956224 2.453899 5.700501 4.954081 0.000000 1.908071 7.231001 7.708778 4.161523 5.367259 7.060273 2.977833 4.963508 4.358720 6.399907 2.811975 6.699455 4.991884 5.380878 8.537079 0.000000 2.799537 8.577437 9.235615 5.454696 6.896946 8.564109 4.505887 6.401646 5.881647 7.832015 4.187320 8.231762 6.038335 6.843483 10.035750 1.532409 0.000000 3.179134 3.898790 7.299732 2.124057 5.553920 5.345459 4.124310 3.287408 4.259162 3.983760 2.899660 6.050002 1.104087 6.687763 6.405963 4.983565 5.881744 0.000000 4.319629 2.350310 6.430707 2.092415 5.087280 4.226447 4.368357 2.655627 3.983933 2.784512 3.413754 5.220838 1.100759 6.435117 5.072506 6.016111 7.118734 1.801491 0.000000 3.186487 3.895263 7.292679 2.124434 5.547926 5.339022 4.122443 3.282117 4.254327 3.978367 2.901445 6.043452 1.104110 6.681937 6.399464 4.985169 5.884660 1.799122 1.802232 0.000000 6.832138 6.096351 2.307357 5.601051 2.088392 3.929741 4.029582 4.526202 3.366661 4.857859 5.305625 2.513749 7.016796 1.099567 4.842092 6.468941 7.917144 7.580972 7.173670 7.574483 0.000000 5.568068 6.142694 3.582994 4.860932 2.123453 4.405881 2.943153 4.122804 2.794107 4.887968 4.255847 3.224152 6.311303 1.102951 5.618721 5.023293 6.428264 6.908582 6.689818 6.665694 1.806857 0.000000 5.566450 6.142210 3.582703 4.860411 2.123503 4.405845 2.941780 4.123476 2.794189 4.887998 4.254499 3.223790 6.312620 1.102945 5.618517 5.023481 6.428771 6.673223 6.690236 6.905410 1.806906 1.792514 0.000000 8.283844 3.575685 2.682935 5.704421 4.059645 2.127675 6.067559 4.377557 4.699313 3.234052 6.520429 2.727682 6.391731 5.112781 1.102093 9.009742 10.516486 7.197858 5.790525 6.965778 4.860253 5.653950 5.928315 0.000000 8.277882 3.561774 2.700984 5.697055 4.066901 2.128445 6.067422 4.373533 4.700497 3.226645 6.515824 2.737604 6.382157 5.123741 1.102256 9.008920 10.515169 6.961868 5.778121 7.183844 4.875060 5.940111 5.662101 1.786238 0.000000 7.810626 2.258689 3.804375 5.049740 4.504735 2.090518 6.020095 3.905131 4.696564 2.487337 6.135542 3.361096 5.403558 5.830230 1.099689 8.852748 10.305908 6.095452 4.608934 6.086327 5.835567 6.449400 6.452310 1.810868 1.810025 0.000000 2.461185 7.193927 7.305265 4.256449 5.007763 6.822665 2.792580 4.874906 4.126834 6.284989 2.917395 6.357995 5.227193 4.909302 8.293504 1.100400 2.207426 5.441318 6.187967 5.137022 5.972103 4.361252 4.715287 8.640834 8.824554 8.677043 0.000000 2.461293 7.197455 7.306218 4.259951 5.008983 6.825281 2.793042 4.878850 4.129073 6.288441 2.919071 6.359463 5.233429 4.908925 8.296087 1.100384 2.207323 5.144504 6.193045 5.448537 5.971623 4.713829 4.360910 8.824939 8.642643 8.682448 1.789689 0.000000 2.998979 8.795847 9.734872 5.690891 7.401725 8.943218 4.992430 6.727734 6.328223 8.131936 4.521839 8.696772 6.118131 7.433292 10.396027 2.195546 1.104236 5.762423 7.203474 6.039772 8.509830 7.151329 6.923323 10.971323 10.821917 10.606657 3.126361 2.562589 0.000000 2.999180 8.793279 9.734333 5.688574 7.401072 8.941473 4.992357 6.725148 6.326973 8.129554 4.521019 8.695900 6.113144 7.433642 10.394228 2.195613 1.104231 6.029564 7.199459 5.760332 8.510261 6.923794 7.152189 10.823858 10.968171 10.602520 2.562684 3.126332 1.791897 0.000000 3.793232 9.393219 9.575871 6.308172 7.282134 9.154450 5.036249 7.119553 6.421617 8.555674 4.973393 8.667963 7.021612 7.004637 10.635582 2.163737 1.105321 6.898932 8.083380 6.900193 8.031678 6.523947 6.525279 11.069496 11.070395 10.995848 2.554181 2.553893 1.785330 1.785370 0.000000 0.8057437 0.2505489 0.1922964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8012 LenP2D= 25688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1155.55344484679 -1155.22412477478 0.329320072008 -1155.83434258241 -0.610217807630 -1155.91718016827 -0.082837585857 -1155.95531196882 -0.038131800548 -1155.96313013251 -0.007818163687 -1155.96405071423 -0.000920581725 -1155.96412988751 -0.000079173285 -1155.96414445185 -0.000014564336 -1155.96415684621 -0.000012394356 -1155.96415428748 0.000002558731 -1155.96415761037 -0.000003322898 -1155.96415752995 0.000000080418 -1155.96415763632 -0.000000106364 -1155.96415764050 -0.000000004185 -1155.96415764063 -0.000000000130 -1155.96415764067 -0.000000000037 -1155.96415764072 -0.000000000048 -1155.96415764 18 1.152666859696e+03 -5.454168886289e+03 1.775754082899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71240308e+00 -1.52112477e-01 -6.68155445e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025724791 0.034119452 0.000339463 -0.023416424 0.059416875 -0.000040718 -0.027523897 -0.020900650 -0.000048277 0.024879261 0.021289093 -0.003090294 -0.008785866 0.007914336 -0.000078338 0.005205050 -0.003389025 0.000151254 -0.005192563 -0.045156922 0.000152370 -0.021899419 0.002362016 0.000247583 -0.012045403 -0.031735733 0.000155476 0.021777811 -0.043432017 -0.000231229 0.000320984 0.016356508 0.000021471 0.025010251 0.024683240 0.000161190 -0.005041581 0.007958985 -0.000133471 0.002704308 -0.004613535 0.000033200 -0.012882115 -0.010721900 -0.000106445 0.005614027 -0.027885114 -0.000177186 0.005648839 0.005468263 -0.000026896 0.008436317 -0.002000278 -0.000041956 -0.003917080 0.006159676 -0.000020135 -0.001724338 0.008887750 0.002799733 -0.006862800 0.002725854 -0.000001309 0.005196055 -0.003174713 0.003212881 0.005220788 -0.003196854 -0.003255381 -0.005704532 -0.001678715 0.003623663 -0.005776961 -0.001585369 -0.003620755 0.008335816 0.004476478 -0.000000013 -0.005386414 -0.001378657 0.002565387 -0.005349758 -0.001508272 -0.002620955 0.003143029 0.003276628 -0.004434061 0.003137239 0.003296135 0.004464014 0.001154583 -0.006033537 -0.000000265 0.059416875 0.013890690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.98472679764 -1155.98473861967 -0.000011822033 -1155.98473786202 0.000000757659 -1155.98473879543 -0.000000933413 -1155.98473882904 -0.000000033610 -1155.98473884233 -0.000000013290 -1155.98473884317 -0.000000000844 -1155.98473884324 -0.000000000067 -1155.98473884324 -0.000000000005 -1155.98473884 9 1.151492517888e+03 -5.408947026286e+03 1.753900653197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115620 -18.744976 -18.742539 -14.082756 -14.066893 -14.057553 -14.013107 -10.039351 -10.019412 -10.003221 -9.986686 -9.954114 -9.945412 -9.945249 -9.933009 -9.921015 -9.910187 -7.716959 -5.740374 -5.734806 -5.726311 -0.985340 -0.965954 -0.950014 -0.894988 -0.857264 -0.835141 -0.763547 -0.725645 -0.686391 -0.673209 -0.657582 -0.646000 -0.597193 -0.584983 -0.562182 -0.531545 -0.522769 -0.486509 -0.461047 -0.455586 -0.432473 -0.430780 -0.423322 -0.416248 -0.405168 -0.404787 -0.381868 -0.376944 -0.375674 -0.366089 -0.363341 -0.353420 -0.347957 -0.347506 -0.343893 -0.341258 -0.332228 -0.305862 -0.291038 -0.262750 -0.252556 -0.236900 -0.231285 -0.226327 -0.213424 -0.188377 -0.069026 -0.026778 -0.026537 -0.010535 0.011263 0.063739 0.074831 0.076997 0.085591 0.092117 0.100355 0.101227 0.107488 0.108827 0.130317 0.143763 0.146964 0.152202 0.156804 0.159046 0.166946 0.170159 0.172648 0.176235 0.180109 0.180791 0.193917 0.198197 0.202308 0.205196 0.217693 0.226739 0.239777 0.243114 0.253641 0.255938 0.260115 0.261683 0.269442 0.269847 0.279884 0.284980 0.291852 0.302384 0.305298 0.324729 0.327918 0.332628 0.336732 0.350439 0.359736 0.381984 0.385403 0.404641 0.415110 0.420945 0.424111 0.432927 0.443473 0.472234 0.477347 0.478499 0.490331 0.515038 0.529278 0.540253 0.572591 0.581397 0.600166 0.614452 0.623779 0.628377 0.650403 0.668510 0.688728 0.707952 0.727161 0.770569 0.775109 0.783234 0.793934 0.818682 0.831736 0.851837 0.874808 0.879543 0.887431 0.900093 0.902379 0.921906 0.934928 0.951244 0.998349 1.020398 1.041475 1.051866 1.052333 1.055252 1.064909 1.067348 1.086489 1.091805 1.097055 1.109392 1.126860 1.158410 1.169851 1.180587 1.235693 1.254293 1.271979 1.273017 1.425135 1.443001 1.449761 1.539836 1.678755 1.714163 5.107455 5.135242 5.253159 7.444034 22.335906 22.393441 22.465736 22.505809 22.532459 22.553294 22.563501 22.599857 22.612488 22.702766 31.468454 31.488180 31.500259 31.569579 41.552689 41.564081 191.706845 121.096009 29.117678 29.117566 22.045208 22.044925 22.045735 22.046318 15.958991 15.956593 15.955201 15.952666 15.951459 15.957846 15.956932 15.957101 15.956996 15.957073 18.392358 17.451787 17.460646 17.472744 2.076258 2.004862 2.494860 2.195162 2.200937 2.048650 1.832235 1.663578 1.644419 1.586362 1.842432 1.761882 1.740759 1.744044 1.585425 1.588679 1.724663 1.767369 1.572343 1.101473 1.531100 1.109286 0.961597 1.506525 1.788518 1.120702 1.531836 1.648662 1.110090 1.909056 1.290502 1.426327 1.662252 1.235647 1.481541 1.697132 1.117209 1.734166 1.536371 1.675982 1.982790 2.344916 2.078238 1.869446 2.452128 1.916015 2.054151 2.220896 1.876721 2.107262 2.595022 1.871644 1.752832 2.240410 1.479058 1.495484 1.248485 1.260431 1.266650 1.501536 1.723130 1.669278 1.932059 1.125429 1.252424 0.925292 2.056919 0.903909 0.957089 1.439761 1.410937 0.947192 1.464010 1.475994 1.538250 1.737074 1.370193 1.493199 1.309952 1.615573 1.649603 1.370239 1.756272 1.761998 1.815497 1.155665 1.760469 2.063959 1.876483 1.303779 1.653721 2.550905 2.082256 1.377905 2.506176 2.432584 2.179344 1.343472 2.221116 1.775063 1.447433 2.250571 2.256010 2.437597 2.895147 1.561335 2.745346 2.719859 2.238007 2.402866 2.693166 3.370889 2.429514 2.637074 2.425162 2.331880 2.300467 2.242195 2.229331 2.571704 2.328112 2.281249 2.508389 2.746834 2.616080 2.664577 2.877170 2.519074 2.819346 2.893952 2.934330 3.057698 2.995207 2.780420 3.000270 2.742373 2.991101 2.865337 2.780898 2.647105 2.779760 2.874661 2.535831 2.564887 2.541463 2.643606 2.543013 2.768472 2.605897 2.710230 2.667110 2.925531 2.813339 2.800178 2.985123 2.723949 2.772596 2.883134 3.854603 4.160603 4.036900 4.389754 5.194899 5.210872 13.839149 13.880687 13.876717 29.795908 57.400044 57.403489 57.400026 57.406701 57.393010 57.392946 57.395182 57.400891 57.380470 57.396533 80.072984 80.072573 80.072167 80.069213 105.844558 105.843003 495.287699 1.151492517888D+03 PT3482.800S 2017-05-31T21:59:53.000+02:00 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 31 S O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.293953 -0.252902 -0.242907 -0.113250 -0.159267 -0.212561 0.007847 0.071897 0.090589 0.152226 -0.241465 0.194423 -0.619419 -0.631392 -0.623565 -0.595099 -0.672239 0.237010 0.267942 0.255725 0.271732 0.245274 0.245318 0.249648 0.249494 0.271847 0.282436 0.282264 0.231050 0.231215 0.232175 0.00000 -14.05755 -14.01311 -10.03935 -10.01941 -10.00322 -9.98669 -9.95411 -9.94541 -9.94525 -9.93301 -9.92102 -9.91019 -7.71696 -5.74037 -5.73481 -5.72631 -0.98534 -0.96595 -0.95001 -0.89499 -0.85726 -0.83514 -0.76355 -0.72564 -0.68639 -0.67321 -0.65758 -0.64600 -0.59719 -0.58498 -0.56218 -0.53154 -0.52277 -0.48651 -0.46105 -0.45559 -0.43247 -0.43078 -0.42332 -0.41625 -0.40517 -0.40479 -0.38187 -0.37694 -0.37567 -0.36609 -0.36334 -0.35342 -0.34796 -0.34751 -0.34389 -0.34126 -0.33223 -0.30586 -0.29104 -0.26275 -0.25256 -0.23690 -0.23128 -0.22633 -0.21342 -0.18838 -0.06903 -0.02678 -0.02654 -0.01053 0.01126 0.06374 0.07483 0.07700 0.08559 0.09212 0.10036 0.10123 0.10749 0.10883 0.13032 0.14376 0.14696 0.15220 0.15680 0.15905 0.16695 0.17016 0.17265 0.17623 0.18011 0.18079 0.19392 0.19820 0.20231 0.20520 0.21769 0.22674 0.23978 0.24311 0.25364 0.25594 0.26011 0.26168 0.26944 0.26985 0.27988 0.28498 0.29185 0.30238 0.30530 0.32473 0.32792 0.33263 0.33673 0.35044 0.35974 0.38198 0.38540 0.40464 0.41511 0.42095 0.42411 0.43293 0.44347 0.47223 0.47735 0.47850 0.49033 0.51504 0.52928 0.54025 0.57259 0.58140 0.60017 0.61445 0.62378 0.62838 0.65040 0.66851 0.68873 0.70795 0.72716 0.77057 0.77511 0.78323 0.79393 0.81868 0.83174 0.85184 0.87481 0.87954 0.88743 0.90009 0.90238 0.92191 0.93493 0.95124 0.99835 1.02040 1.04147 1.05187 1.05233 1.05525 1.06491 1.06735 1.08649 1.09180 1.09706 1.10939 1.12686 1.15841 1.16985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22733 0.97810 1.00719 1.08573 0.84499 1.78878 1.79564 1.81080 0.21206 0.21108 0.20921 0.58060 0.66706 0.85464 0.31491 0.50919 0.93073 1.13252 0.85919 0.97037 0.87014 1.28542 1.03448 1.05631 0.43820 0.24202 0.40045 1.13251 0.85919 0.97171 0.85988 1.14150 1.17245 1.06883 0.31372 0.34641 0.40462 1.15918 0.83101 0.82635 0.71739 0.96129 0.98468 1.13806 0.06521 0.06612 0.40174 1.15913 0.83109 0.82141 0.70752 0.96038 0.97442 1.16879 0.03402 0.09139 0.41553 1.15926 0.83099 0.82702 0.71944 0.97076 0.95027 1.14456 0.12353 0.05331 0.44048 1.15974 0.83030 0.87904 0.77373 0.93069 1.06758 0.92935 -0.02744 0.17819 0.32353 1.17412 0.81406 0.74500 0.31890 0.85368 0.87742 0.92845 -0.05285 -0.02402 0.24539 1.17424 0.81404 0.76512 0.29701 0.85980 0.89806 0.84842 -0.04949 0.08381 0.20986 1.17447 0.81396 0.78435 0.21667 0.88705 0.84698 0.77413 0.12536 0.05246 0.16997 1.17436 0.81417 0.76963 0.48653 0.87016 0.84127 0.84945 -0.03635 0.16176 0.23871 1.17443 0.81439 0.78560 0.16025 0.85204 0.85060 0.80302 0.08050 0.10745 0.16624 1.17421 0.81438 0.73363 0.73285 0.99536 0.74341 0.96382 0.21179 0.07864 0.19785 1.17423 0.81436 0.73566 0.70861 0.98300 0.74829 0.96399 0.18481 0.08983 0.21299 1.17424 0.81434 0.73562 0.70213 0.74983 0.97830 0.96427 0.07129 0.18991 0.22103 1.17438 0.81421 0.72807 0.75017 0.88568 0.76432 0.97263 0.06495 0.11838 0.28150 1.17421 0.81438 0.72173 0.69603 0.84989 0.93091 0.93525 0.10772 0.22705 0.20871 0.50857 0.24543 0.50062 0.19848 0.50855 0.24527 0.50304 0.22399 0.50946 0.24632 0.50946 0.24623 0.50859 0.24167 0.50865 0.24198 0.50394 0.22741 0.50877 0.20822 0.50877 0.20814 0.50846 0.26017 0.50847 0.26017 0.50723 0.26243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.230885 -0.289094 -0.270815 -0.151025 -0.163665 -0.219621 -0.044699 0.119841 0.099141 0.154602 -0.169686 0.205494 -0.645940 -0.615788 -0.600970 -0.554291 -0.665875 0.245998 0.300895 0.246178 0.272969 0.244216 0.244311 0.249738 0.249370 0.268654 0.283009 0.283092 0.231364 0.231368 0.230344 0.00000 1.94254652e+00 -1.95838247e-01 2.21277434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9375 -0.4978 0.0562 4.9628 -102.7859 -108.8155 -107.3472 -5.2570 0.0541 -0.0157 3.5303 -2.4993 -1.0310 -5.2570 0.0541 -0.0157 -14.1374 -28.8587 0.8504 17.5619 0.1100 1.0895 -36.1276 -6.2095 0.8404 -0.1018 -4969.3710 -1656.2163 -141.3579 -324.8685 -16.0062 21.6008 2.9924 -19.3501 2.5287 -1287.8964 -912.7554 -302.7862 -1.1903 -8.0343 -9.7170 0 -1155.9847388 5.536E-9 1.272E-4 2.6246777,-1.85816,-0.7665177,-3.9084196,0.0401976,-0.0117088 C01 [X(C10H14N4O2S1)] 1.9425465 -0.1958382 0.0221277 @ -0.000271703 0.000054857 0.000017539 0.000035461 -0.000233385 0.000049842 0.000182554 0.000170423 -0.000065954 -0.000346838 0.000202224 0.000162968 0.000047832 -0.000110075 -0.000036537 -0.000057737 0.000084371 -0.000008531 -0.000184883 -0.000033485 -0.000066014 0.000130159 -0.000019128 -0.000139793 0.000101741 -0.000159690 0.000029575 -0.000135027 0.000431979 -0.000055935 0.000612295 -0.000099979 0.000070891 -0.000297571 -0.000302333 0.000163269 -0.000009314 -0.000005281 -0.000174412 -0.000001237 0.000220549 -0.000009071 0.000202089 -0.000091954 -0.000011107 0.000078680 -0.000002255 -0.000011400 -0.000070775 -0.000005323 -0.000008392 0.000072831 0.000004967 -0.000005078 -0.000026555 0.000011391 0.000059396 0.000014582 0.000012281 0.000022804 -0.000012150 -0.000038581 -0.000000225 0.000009051 -0.000040446 0.000017311 0.000011479 -0.000044569 -0.000019474 -0.000059495 0.000005830 0.000026602 -0.000056303 -0.000012479 -0.000007558 -0.000018825 0.000015180 -0.000005624 -0.000011625 -0.000015353 0.000015763 -0.000015830 -0.000012376 -0.000019895 0.000027073 0.000021248 -0.000010581 0.000033228 0.000015547 0.000016359 0.000016811 -0.000024157 0.000003260 240.19759999999985 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000064124 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5423.inp" -scrdir="/scratch/" chk=000064124-Freq.chk nprocshared=8 mem=31GB #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 000064124 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000607 0.000126 0.019660 0.005013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.462161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.5690649166 206 476 206 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905542 0.000000 7.510702 4.718742 0.000000 2.787241 3.130626 5.466480 0.000000 5.225060 4.200382 2.347393 3.566825 0.000000 6.305151 2.374361 2.344845 3.759365 2.415686 0.000000 2.816521 4.737251 4.814067 2.294103 2.473777 4.119596 0.000000 3.965975 2.425198 4.093279 1.410576 2.437811 2.376545 2.312911 0.000000 3.923001 3.694415 3.589296 2.236303 1.386212 2.741332 1.387158 1.403611 0.000000 5.328043 1.273538 3.698851 2.592890 2.928040 1.442105 3.680309 1.436434 2.502295 0.000000 1.797601 4.419850 5.748398 1.386836 3.517485 4.525594 1.364279 2.235485 2.164122 3.652122 0.000000 6.335158 3.707689 1.264829 4.203610 1.416544 1.423282 3.738753 2.828794 2.423991 2.564960 4.551525 0.000000 3.239731 3.187372 6.635479 1.472282 4.948638 4.630419 3.714117 2.576604 3.673842 3.238190 2.561458 5.378443 0.000000 5.747416 5.675547 2.826481 4.704295 1.475166 3.777973 2.961253 3.787012 2.485945 4.403103 4.271074 2.500227 6.156776 0.000000 7.713618 2.810303 2.726393 5.062043 3.745289 1.481350 5.600945 3.748991 4.221598 2.501410 5.956224 2.453899 5.700502 4.954081 0.000000 1.908072 7.231001 7.708778 4.161523 5.367259 7.060273 2.977833 4.963508 4.358719 6.399908 2.811975 6.699455 4.991885 5.380878 8.537079 0.000000 2.799538 8.577437 9.235615 5.454696 6.896946 8.564109 4.505887 6.401647 5.881647 7.832016 4.187321 8.231762 6.038336 6.843483 10.035750 1.532409 0.000000 3.179135 3.898790 7.299732 2.124057 5.553921 5.345459 4.124310 3.287408 4.259162 3.983760 2.899660 6.050002 1.104087 6.687763 6.405963 4.983566 5.881745 0.000000 4.319629 2.350310 6.430708 2.092415 5.087281 4.226447 4.368357 2.655628 3.983933 2.784512 3.413754 5.220838 1.100759 6.435117 5.072507 6.016111 7.118735 1.801491 0.000000 3.186487 3.895262 7.292679 2.124434 5.547927 5.339022 4.122442 3.282117 4.254327 3.978367 2.901445 6.043452 1.104111 6.681937 6.399465 4.985169 5.884660 1.799123 1.802232 0.000000 6.832138 6.096351 2.307357 5.601051 2.088391 3.929740 4.029583 4.526202 3.366661 4.857860 5.305625 2.513750 7.016796 1.099566 4.842092 6.468940 7.917144 7.580972 7.173670 7.574483 0.000000 5.568068 6.142695 3.582995 4.860932 2.123453 4.405881 2.943154 4.122805 2.794108 4.887970 4.255847 3.224152 6.311304 1.102952 5.618722 5.023292 6.428264 6.908583 6.689819 6.665694 1.806857 0.000000 5.566450 6.142210 3.582703 4.860412 2.123503 4.405844 2.941781 4.123476 2.794189 4.887999 4.254499 3.223790 6.312620 1.102945 5.618517 5.023481 6.428772 6.673223 6.690236 6.905410 1.806906 1.792514 0.000000 8.283843 3.575685 2.682935 5.704420 4.059645 2.127675 6.067559 4.377556 4.699313 3.234051 6.520428 2.727681 6.391731 5.112781 1.102093 9.009741 10.516486 7.197858 5.790525 6.965778 4.860253 5.653950 5.928314 0.000000 8.277881 3.561774 2.700984 5.697055 4.066900 2.128445 6.067422 4.373533 4.700497 3.226644 6.515823 2.737604 6.382156 5.123741 1.102255 9.008920 10.515169 6.961868 5.778121 7.183844 4.875060 5.940112 5.662101 1.786238 0.000000 7.810626 2.258689 3.804375 5.049740 4.504735 2.090518 6.020095 3.905131 4.696564 2.487337 6.135541 3.361096 5.403558 5.830230 1.099690 8.852748 10.305908 6.095451 4.608934 6.086327 5.835567 6.449401 6.452310 1.810868 1.810025 0.000000 2.461186 7.193927 7.305266 4.256450 5.007763 6.822664 2.792580 4.874907 4.126833 6.284990 2.917395 6.357995 5.227194 4.909302 8.293505 1.100400 2.207426 5.441319 6.187967 5.137022 5.972103 4.361252 4.715287 8.640834 8.824553 8.677043 0.000000 2.461293 7.197455 7.306219 4.259952 5.008983 6.825280 2.793042 4.878850 4.129073 6.288442 2.919072 6.359463 5.233429 4.908925 8.296088 1.100384 2.207322 5.144504 6.193046 5.448538 5.971623 4.713829 4.360910 8.824938 8.642643 8.682448 1.789688 0.000000 2.998979 8.795846 9.734873 5.690891 7.401725 8.943217 4.992429 6.727734 6.328222 8.131936 4.521839 8.696772 6.118131 7.433292 10.396027 2.195546 1.104236 5.762423 7.203474 6.039772 8.509830 7.151329 6.923324 10.971322 10.821917 10.606656 3.126361 2.562589 0.000000 2.999180 8.793278 9.734333 5.688574 7.401072 8.941472 4.992356 6.725148 6.326972 8.129554 4.521019 8.695899 6.113144 7.433642 10.394228 2.195613 1.104231 6.029564 7.199459 5.760332 8.510261 6.923794 7.152189 10.823858 10.968170 10.602519 2.562684 3.126332 1.791897 0.000000 3.793232 9.393219 9.575871 6.308172 7.282133 9.154449 5.036248 7.119553 6.421616 8.555675 4.973393 8.667963 7.021613 7.004637 10.635582 2.163737 1.105321 6.898933 8.083381 6.900193 8.031677 6.523947 6.525278 11.069495 11.070394 10.995847 2.554180 2.553892 1.785330 1.785371 0.000000 C10H14N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:17,13,14,15,16,8,9,10,11,12,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:31SO1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s1s4s7;s3s5s6;s4;s5;s6;s1;s16;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8057436 0.2505489 0.1922964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8012 LenP2D= 25688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1155.57546428795 -1154.52584796338 1.049616324573 -1155.32672052556 -0.800872562181 -1155.92249028231 -0.595769756751 -1155.93095335359 -0.008463071273 -1155.98095085579 -0.049997502208 -1155.98389352236 -0.002942666564 -1155.98459971892 -0.000706196558 -1155.98467759424 -0.000077875326 -1155.98469354523 -0.000015950993 -1155.98472461882 -0.000031073583 -1155.98472126174 0.000003357078 -1155.98472530071 -0.000004038967 -1155.98472533477 -0.000000034065 -1155.98472540170 -0.000000066930 -1155.98472541395 -0.000000012253 -1155.98472541458 -0.000000000625 -1155.98472541463 -0.000000000047 -1155.98472541463 -0.000000000006 -1155.98472541 19 1.151492600353e+03 -5.408947141201e+03 1.753900750517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 4160749568 MDV= 3933297244 LenX= 3933297244 LenY= 3933254367 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 4.64D+02 1.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 2.13D+02 3.18D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 7.67D-01 1.26D-01. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 4.22D-04 2.33D-03. 69 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 8.39D-08 3.31D-05. 17 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 8.98D-12 4.35D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 1.37D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.987 -5.280 175.304 0.021 -0.023 84.164 410.534 -15.270 377.354 -0.052 -0.104 134.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.600S 2017-05-31T22:03:00.000+02:00 -88.11562 -18.74497 -18.74254 -14.08276 -14.06689 -14.05755 -14.01310 -10.03935 -10.01941 -10.00322 -9.98668 -9.95411 -9.94541 -9.94525 -9.93301 -9.92101 -9.91019 -7.71696 -5.74037 -5.73480 -5.72631 -0.98534 -0.96595 -0.95001 -0.89499 -0.85726 -0.83514 -0.76355 -0.72564 -0.68639 -0.67321 -0.65758 -0.64600 -0.59719 -0.58498 -0.56218 -0.53154 -0.52277 -0.48651 -0.46105 -0.45558 -0.43247 -0.43078 -0.42332 -0.41625 -0.40517 -0.40479 -0.38187 -0.37694 -0.37567 -0.36609 -0.36334 -0.35342 -0.34796 -0.34750 -0.34389 -0.34126 -0.33223 -0.30586 -0.29104 -0.26275 -0.25255 -0.23690 -0.23128 -0.22633 -0.21342 -0.18838 -0.06902 -0.02678 -0.02654 -0.01053 0.01127 0.06375 0.07483 0.07700 0.08559 0.09212 0.10036 0.10123 0.10749 0.10883 0.13032 0.14377 0.14697 0.15220 0.15681 0.15906 0.16695 0.17016 0.17265 0.17624 0.18011 0.18079 0.19392 0.19820 0.20231 0.20520 0.21770 0.22674 0.23978 0.24312 0.25364 0.25594 0.26012 0.26168 0.26945 0.26985 0.27989 0.28498 0.29186 0.30239 0.30531 0.32473 0.32792 0.33263 0.33673 0.35044 0.35974 0.38198 0.38541 0.40465 0.41511 0.42095 0.42411 0.43293 0.44347 0.47224 0.47735 0.47850 0.49034 0.51504 0.52929 0.54026 0.57259 0.58140 0.60017 0.61446 0.62378 0.62838 0.65041 0.66851 0.68873 0.70795 0.72717 0.77058 0.77512 0.78324 0.79394 0.81869 0.83174 0.85185 0.87481 0.87955 0.88743 0.90009 0.90238 0.92191 0.93494 0.95124 0.99835 1.02041 1.04149 1.05187 1.05233 1.05525 1.06491 1.06735 1.08649 1.09181 1.09705 1.10940 1.12686 1.15841 1.16986 1.18059 1.23569 1.25429 1.27198 1.27301 1.42514 1.44300 1.44977 1.53984 1.67876 1.71416 5.10745 5.13525 5.25316 7.44403 22.33591 22.39344 22.46574 22.50581 22.53246 22.55329 22.56350 22.59986 22.61249 22.70277 31.46846 31.48818 31.50026 31.56958 41.55269 41.56408 191.70685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.230898 -0.289102 -0.270826 -0.151037 -0.163677 -0.219603 -0.044693 0.119900 0.099150 0.154559 -0.169719 0.205500 -0.645931 -0.615808 -0.600970 -0.554262 -0.665877 0.246000 0.300885 0.246179 0.272979 0.244216 0.244312 0.249737 0.249370 0.268654 0.283003 0.283084 0.231364 0.231367 0.230344 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 S O O N N N N C C C C C C C C C C 0.230898 -0.289102 -0.270826 -0.151037 -0.163677 -0.219603 -0.044693 0.119900 0.099150 0.154559 -0.169719 0.205500 0.147134 0.145700 0.166790 0.011825 0.027199 0.00000 1.93930087e+00 -2.27307756e-01 6.30077660e-03 2.46986586e+02 -5.28004618e+00 1.75304431e+02 2.10651894e-02 -2.32257621e-02 8.41636795e+01 -6.8448 -5.5209 0.0010 0.0014 0.0023 4.5213 27.8246 46.7927 70.2038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7868 46.7692 70.2037 75.4431 80.6359 84.0492 109.5991 120.6010 126.9137 136.0105 190.9312 214.3147 229.7784 234.1940 236.5151 254.5653 298.9606 306.0211 348.9162 368.2970 386.1734 394.5369 421.6098 475.5658 500.8866 578.8478 616.8702 629.6153 669.9511 672.7744 702.9373 729.4223 738.3867 778.8890 779.8002 927.4775 958.3963 994.0909 1022.4560 1045.9517 1049.3823 1070.1035 1114.1010 1128.9695 1130.0958 1131.8199 1189.9460 1209.2846 1228.5426 1231.9570 1264.1326 1276.2992 1298.6954 1327.8453 1346.3522 1387.6166 1399.3769 1413.6916 1427.2721 1451.1334 1455.1640 1471.5028 1472.3946 1475.3260 1478.2629 1478.6194 1482.8626 1482.9386 1486.5749 1500.1817 1571.0251 1613.5406 1646.9605 2989.4104 2992.0756 3006.3036 3012.1641 3052.9449 3083.1775 3084.4297 3087.8707 3095.2692 3104.0743 3117.3056 3134.7437 3138.3644 3138.4622 3.6966 1.8257 2.2769 1.3599 3.8246 2.6334 2.0583 2.8949 1.1313 2.2064 5.4442 6.8811 3.2209 1.6342 2.0937 3.7199 2.9031 6.1324 3.7067 8.2126 9.7342 6.9459 6.9277 7.1460 8.6350 5.2303 5.4703 10.2616 9.0826 11.6049 11.2517 5.4968 11.3381 1.1117 5.6606 3.4245 5.5663 1.7815 3.1018 1.2103 3.1488 2.2482 2.0598 1.3005 1.2993 1.3014 3.1928 5.8854 2.6866 1.2320 6.0158 1.3117 6.6313 8.6759 4.5201 2.8685 1.2078 1.3061 1.2640 1.1247 1.7260 1.3418 1.0387 1.0474 1.0434 1.0790 1.0505 1.1004 1.0421 2.1931 7.9025 10.6282 9.8375 1.0357 1.0335 1.0335 1.0328 1.0597 1.1026 1.0969 1.1014 1.1025 1.1022 1.1025 1.1088 1.1022 1.1012 0.0017 0.0024 0.0066 0.0046 0.0147 0.0110 0.0146 0.0248 0.0107 0.0240 0.1169 0.1862 0.1002 0.0528 0.0690 0.1420 0.1529 0.3384 0.2659 0.6563 0.8553 0.6370 0.7255 0.9522 1.2764 1.0325 1.2264 2.3967 2.4019 3.0948 3.2757 1.7231 3.6421 0.3974 2.0281 1.7356 3.0124 1.0373 1.9105 0.7802 2.0430 1.5168 1.5064 0.9766 0.9777 0.9822 2.6637 5.0709 2.3891 1.1017 5.6640 1.2589 6.5897 9.0128 4.8275 3.2542 1.3935 1.5379 1.5171 1.3954 2.1533 1.7118 1.3267 1.3431 1.3434 1.3899 1.3609 1.4258 1.3569 2.9080 11.4916 16.3031 15.7218 5.4532 5.4511 5.5034 5.5210 5.8195 6.1752 6.1483 6.1874 6.2235 6.2570 6.3123 6.4195 6.3963 6.3906 0.2319 0.8867 0.0001 0.0770 0.3506 3.0880 1.5538 2.5529 0.3335 13.4619 7.9139 1.0127 4.7524 0.2564 0.6157 0.7451 2.1841 0.3279 13.1084 0.2374 10.5200 20.4606 10.2875 17.2965 9.5599 2.0949 13.7067 2.5993 2.5213 0.2874 6.3622 8.4060 14.8263 9.2175 0.3868 7.0262 36.6213 32.3484 72.7260 0.3839 10.0398 0.6103 55.8314 0.5221 0.2197 0.0535 43.4499 23.8169 2.5927 0.4589 45.8144 55.0345 29.1864 166.8702 140.2316 34.4680 24.2117 26.0579 41.7993 53.9577 116.3598 88.9054 16.1052 17.4774 17.4611 1.0324 11.0148 45.4432 21.5402 144.9019 6.3136 574.2084 503.3477 29.0741 37.1240 34.6019 31.1567 3.5234 15.9858 20.8357 14.8205 19.3741 18.0019 1.7797 18.5475 0.8243 0.4505 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.34 0.09 -0.03 0.08 0.00 0.00 -0.07 -0.09 0.03 0.08 0.00 0.00 0.10 -0.02 0.03 0.12 0.02 -0.03 0.12 -0.05 0.01 -0.16 0.05 -0.01 -0.16 0.00 0.00 -0.15 0.17 -0.03 0.01 -0.17 0.03 0.01 -0.17 0.01 -0.41 0.17 -0.01 -0.41 0.00 0.00 -0.42 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 -0.07 -0.12 0.02 -0.08 0.00 0.00 0.12 0.12 -0.02 -0.08 0.00 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