Gaussian 09 GINC-KIMIK2069 CBGUSER 000254553 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.19769999999983 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000254553.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254553 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 2 3 6 7 8 28 11 29 9 19 8 10 12 14 15 11 20 13 13 21 22 16 23 17 24 18 25 18 26 27 1.4418 1.4481 1.7193 1.7348 1.3703 0.9908 1.3772 0.9902 1.418 1.0305 1.3933 1.4033 1.4145 1.4085 1.4136 1.3946 1.096 1.4163 1.3842 1.0875 1.0919 1.3946 1.0938 1.3942 1.0857 1.3989 1.0904 1.3985 1.0898 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 11 1 1 9 1 1 8 4 4 7 6 6 14 7 7 11 5 5 10 8 8 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 6 7 6 7 7 28 29 9 19 19 8 10 10 7 12 12 14 15 15 11 20 20 10 13 13 13 21 21 12 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 119.7786 104.2892 110.9422 109.585 107.0068 104.1685 112.8237 111.8227 126.9125 117.6303 115.3878 122.5695 118.6081 118.8122 115.5534 121.9871 122.4532 121.7713 118.2008 120.0275 118.8936 119.9495 121.1566 123.4825 114.3194 122.198 118.7169 120.5603 120.7227 118.9185 119.0991 121.9823 119.3155 121.1914 119.4505 119.5057 120.5497 119.9442 120.9635 119.2748 119.7606 120.6803 119.4971 119.8226 119.5011 120.2426 120.2546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 28 28 29 29 1 1 19 19 1 1 10 10 1 1 8 8 4 4 7 7 6 6 15 15 6 6 14 14 7 7 20 20 5 5 10 10 8 8 21 21 9 9 23 23 9 9 24 24 14 14 25 25 15 15 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 9 19 9 19 8 10 8 10 8 10 7 12 10 13 14 15 14 15 4 12 4 12 11 20 11 20 13 21 13 21 16 23 16 23 17 24 17 24 5 13 5 13 12 22 12 22 11 22 11 22 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 -164.5693 18.6151 -35.1792 148.0052 79.026 -97.7896 -57.5146 121.3029 170.1746 -11.0079 54.1506 -127.0319 174.7418 -6.1441 0.0777 -179.9664 12.1487 -167.6186 -170.9741 9.2586 -3.133 177.7575 178.0518 -1.0576 -178.1321 2.0637 0.7305 -179.0737 -178.4142 1.4298 0.6386 -179.5175 -179.0051 3.3835 0.7581 -176.8534 179.1737 -1.0365 -0.5978 179.192 179.9292 -0.0234 -0.269 179.7784 179.6479 -0.2203 -0.3955 179.7363 0.0937 179.9579 -179.75 0.1142 -0.2077 -179.8304 177.4459 -2.1768 -0.1189 179.9079 -179.9099 0.1169 -0.5025 179.9642 179.1184 -0.4149 0.6667 -179.8001 -179.3603 0.1729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 46163 LenC2= 8137 LenP2D= 26343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.61D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00920 0.01218 0.01406 0.01815 0.01924 0.01961 0.01992 0.01998 0.02013 0.02066 0.02074 0.02086 0.02099 0.02102 0.02106 0.02111 0.02131 0.02141 0.02143 0.02157 0.02163 0.02512 0.02821 0.09382 0.10078 0.10771 0.13606 0.15282 0.15845 0.15978 0.15989 0.15999 0.16001 0.16006 0.16027 0.16123 0.16166 0.16356 0.19179 0.20448 0.21927 0.22081 0.22447 0.22724 0.23366 0.23997 0.24493 0.24963 0.25164 0.26226 0.26373 0.28788 0.34126 0.34525 0.34610 0.34785 0.34875 0.35127 0.35306 0.35643 0.40719 0.40820 0.41338 0.41811 0.43408 0.44060 0.44625 0.45417 0.45589 0.45768 0.46121 0.46717 0.47163 0.48947 0.49371 0.49457 0.50799 0.51627 0.56627 0.97415 RFO step: Lambda=-6.23874363D-07. 1 2 3 0.00135199 0.00000172 0.00000000 0.00000170 0.00000056 0.00000056 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 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 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 3.05774 3.07252 3.69394 3.59985 2.66084 1.86683 2.64840 1.86917 2.69104 1.96445 2.65902 2.65048 2.67561 2.69030 2.69247 2.67319 2.07396 2.67509 2.66104 2.07229 2.06620 2.66240 2.06651 2.66483 2.07336 2.67755 2.07009 2.67454 2.07050 2.07003 2.10937 1.84487 1.92578 1.88275 1.82982 1.85777 1.95268 1.94446 2.00241 1.76243 1.98252 2.09551 2.04279 2.14418 2.05680 2.16207 2.06290 2.07294 2.11894 2.09050 2.06354 2.07327 2.14638 2.14931 2.03704 2.09682 2.09766 2.09628 2.08921 2.10085 2.07153 2.11069 2.08827 2.07700 2.11786 2.09424 2.08508 2.10378 2.10426 2.08555 2.09324 2.09707 2.09071 2.09530 2.09119 2.09648 2.09552 3.07694 0.93788 -0.92722 -3.06629 1.02880 -1.11026 -1.02787 2.07428 2.95820 -0.22284 0.96577 -2.21527 2.79499 -0.40490 0.00185 3.13801 1.25584 -1.92909 -3.01213 0.08614 -0.12029 3.07622 3.06313 -0.02355 -3.07829 0.06258 0.02266 -3.11965 -3.08192 0.05028 0.00118 3.13339 3.08841 -0.04235 -0.01057 -3.14133 -3.05764 0.06980 0.04019 -3.11555 3.13651 0.00052 -0.00433 -3.14032 3.12483 -0.00045 -0.02201 3.13589 0.02110 -3.13717 -3.11114 0.01377 -0.01733 -3.14159 3.11317 -0.01109 -0.04196 3.11511 3.11394 -0.01218 0.01574 -3.12415 3.13993 0.00004 0.01411 -3.12918 3.14019 -0.00310 -0.00007 0.00014 -0.00006 -0.00030 0.00013 0.00000 0.00003 -0.00001 0.00009 -0.00007 0.00005 0.00007 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00002 0.00007 0.00002 0.00002 0.00002 0.00003 0.00001 0.00003 0.00004 0.00003 -0.00009 -0.00013 0.00002 0.00016 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00006 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00019 0.00036 -0.00125 -0.00064 0.00002 -0.00005 0.00001 -0.00002 0.00058 0.00004 0.00007 0.00016 0.00008 -0.00010 -0.00016 -0.00009 0.00000 0.00011 -0.00006 0.00002 0.00002 0.00008 0.00001 0.00011 0.00006 0.00012 0.00002 0.00002 0.00001 0.00003 0.00004 -0.00029 -0.00005 -0.00026 -0.00013 0.00084 -0.00009 0.00011 0.00059 0.00105 -0.00008 0.00014 0.00009 -0.00023 0.00017 -0.00022 0.00006 -0.00022 -0.00002 0.00023 0.00020 -0.00009 -0.00011 0.00007 -0.00001 -0.00006 0.00007 -0.00019 0.00012 -0.00004 -0.00019 0.00022 -0.00016 0.00016 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00007 0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00099 -0.00192 -0.00131 -0.00225 -0.00119 -0.00212 -0.00044 -0.00027 -0.00036 -0.00018 -0.00036 -0.00018 -0.00008 0.00002 -0.00008 -0.00003 -0.00073 -0.00115 0.00102 0.00059 0.00053 0.00045 0.00033 0.00025 -0.00013 0.00006 0.00006 0.00025 -0.00040 -0.00042 -0.00030 -0.00032 -0.00048 -0.00065 -0.00006 -0.00023 0.00052 0.00076 0.00008 0.00032 -0.00029 -0.00034 -0.00048 -0.00053 0.00024 0.00035 0.00029 0.00040 0.00004 -0.00008 0.00006 -0.00006 -0.00010 0.00002 0.00007 0.00019 0.00007 -0.00016 -0.00017 -0.00040 0.00024 0.00020 0.00013 0.00008 -0.00023 -0.00018 0.00000 0.00005 -0.00006 0.00023 0.00132 -0.00096 0.00020 0.00004 -0.00003 0.00000 0.00008 0.00002 -0.00003 0.00007 0.00001 0.00004 -0.00008 -0.00009 0.00003 0.00007 -0.00011 0.00002 0.00001 0.00003 -0.00005 0.00005 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00010 0.00014 -0.00040 -0.00058 0.00019 0.00062 -0.00011 -0.00015 -0.00073 -0.00082 -0.00062 0.00000 0.00017 -0.00018 0.00002 -0.00012 0.00010 -0.00006 0.00001 0.00008 0.00009 -0.00016 0.00007 -0.00003 -0.00001 0.00003 0.00005 -0.00017 0.00012 -0.00009 -0.00001 0.00010 0.00000 -0.00010 0.00010 -0.00010 0.00006 0.00004 -0.00007 0.00012 -0.00004 0.00002 -0.00002 -0.00001 0.00006 -0.00008 0.00002 0.00063 0.00232 0.00048 0.00217 0.00072 0.00241 0.00014 -0.00013 0.00014 -0.00013 0.00045 0.00018 -0.00462 -0.00456 0.00003 -0.00005 0.00111 0.00184 -0.00092 -0.00020 -0.00009 -0.00014 0.00019 0.00014 0.00018 0.00036 -0.00009 0.00008 -0.00018 -0.00016 -0.00012 -0.00010 0.00047 0.00070 -0.00025 -0.00002 -0.00056 -0.00036 0.00017 0.00037 -0.00006 0.00002 -0.00024 -0.00016 0.00007 -0.00005 -0.00001 -0.00012 0.00006 0.00017 0.00004 0.00016 0.00024 0.00006 0.00000 -0.00018 -0.00009 0.00021 -0.00029 0.00000 -0.00015 -0.00010 0.00003 0.00008 0.00008 0.00003 -0.00022 -0.00027 0.00013 0.00059 0.00007 -0.00160 0.00022 -0.00002 -0.00002 -0.00002 0.00066 0.00006 0.00004 0.00024 0.00009 -0.00006 -0.00024 -0.00018 0.00003 0.00017 -0.00017 0.00004 0.00002 0.00010 -0.00004 0.00016 0.00005 0.00007 0.00003 0.00003 0.00001 0.00005 0.00014 -0.00015 -0.00044 -0.00084 0.00005 0.00146 -0.00020 -0.00004 -0.00014 0.00023 -0.00069 0.00014 0.00027 -0.00041 0.00019 -0.00034 0.00015 -0.00028 -0.00002 0.00031 0.00030 -0.00025 -0.00004 0.00004 -0.00001 -0.00002 0.00011 -0.00035 0.00024 -0.00013 -0.00020 0.00033 -0.00015 0.00005 0.00010 -0.00014 0.00008 0.00007 -0.00006 0.00013 -0.00007 -0.00005 0.00001 0.00004 0.00009 -0.00010 0.00002 -0.00036 0.00040 -0.00083 -0.00008 -0.00047 0.00029 -0.00031 -0.00040 -0.00021 -0.00031 0.00009 0.00000 -0.00470 -0.00453 -0.00006 -0.00008 0.00038 0.00069 0.00009 0.00040 0.00044 0.00031 0.00052 0.00039 0.00006 0.00042 -0.00003 0.00034 -0.00058 -0.00058 -0.00041 -0.00042 -0.00002 0.00005 -0.00031 -0.00025 -0.00004 0.00040 0.00025 0.00070 -0.00034 -0.00031 -0.00072 -0.00069 0.00031 0.00030 0.00028 0.00028 0.00009 0.00009 0.00010 0.00010 0.00014 0.00008 0.00007 0.00001 -0.00002 0.00005 -0.00046 -0.00040 0.00009 0.00010 0.00016 0.00016 -0.00015 -0.00016 -0.00022 -0.00022 3.05787 3.07311 3.69402 3.59825 2.66106 1.86681 2.64838 1.86915 2.69170 1.96451 2.65907 2.65071 2.67570 2.69024 2.69223 2.67301 2.07399 2.67527 2.66088 2.07233 2.06623 2.66250 2.06647 2.66499 2.07341 2.67763 2.07012 2.67458 2.07050 2.07008 2.10951 1.84472 1.92534 1.88191 1.82987 1.85923 1.95248 1.94442 2.00227 1.76266 1.98183 2.09564 2.04305 2.14377 2.05699 2.16173 2.06306 2.07266 2.11892 2.09081 2.06383 2.07302 2.14634 2.14935 2.03703 2.09680 2.09778 2.09592 2.08945 2.10072 2.07133 2.11102 2.08811 2.07706 2.11796 2.09409 2.08516 2.10385 2.10420 2.08568 2.09318 2.09702 2.09072 2.09534 2.09127 2.09638 2.09553 3.07658 0.93827 -0.92806 -3.06636 1.02833 -1.10997 -1.02818 2.07388 2.95799 -0.22314 0.96586 -2.21527 2.79029 -0.40944 0.00179 3.13793 1.25622 -1.92840 -3.01204 0.08653 -0.11985 3.07652 3.06365 -0.02317 -3.07824 0.06300 0.02264 -3.11931 -3.08250 0.04970 0.00077 3.13297 3.08839 -0.04230 -0.01089 -3.14158 -3.05768 0.07020 0.04045 -3.11485 3.13617 0.00021 -0.00505 -3.14101 3.12514 -0.00015 -0.02174 3.13616 0.02120 -3.13708 -3.11104 0.01388 -0.01719 -3.14151 3.11325 -0.01108 -0.04198 3.11516 3.11347 -0.01258 0.01583 -3.12405 3.14009 0.00020 0.01396 -3.12933 3.13997 -0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000044 0.007248 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.276441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 2 3 6 7 8 28 11 29 9 19 8 10 12 14 15 11 20 13 13 21 22 16 23 17 24 18 25 18 26 27 1.6181 1.6259 1.9548 1.905 1.4081 0.9879 1.4015 0.9891 1.424 1.0395 1.4071 1.4026 1.4159 1.4236 1.4248 1.4146 1.0975 1.4156 1.4082 1.0966 1.0934 1.4089 1.0936 1.4102 1.0972 1.4169 1.0954 1.4153 1.0957 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 8 11 1 1 9 1 1 8 4 4 7 6 6 14 7 7 11 5 5 10 8 8 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 6 7 6 7 7 28 29 9 19 19 8 10 10 7 12 12 14 15 15 11 20 20 10 13 13 13 21 21 12 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 120.858 105.7034 110.3393 107.8739 104.8409 106.4421 111.8803 111.4095 114.7297 100.9796 113.5903 120.0636 117.043 122.8524 117.8459 123.8773 118.1957 118.7706 121.4061 119.7769 118.2319 118.7895 122.9786 123.1465 116.7138 120.1389 120.1871 120.1077 119.703 120.3696 118.6901 120.9337 119.6489 119.0036 121.3445 119.9909 119.4663 120.5377 120.5652 119.4932 119.9341 120.1533 119.789 120.0518 119.8161 120.1195 120.0643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 2 2 3 3 7 7 2 2 3 3 6 6 28 28 29 29 1 1 19 19 1 1 10 10 1 1 8 8 4 4 7 7 6 6 15 15 6 6 14 14 7 7 20 20 5 5 10 10 8 8 21 21 9 9 23 23 9 9 24 24 14 14 25 25 15 15 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 9 19 9 19 8 10 8 10 8 10 7 12 10 13 14 15 14 15 4 12 4 12 11 20 11 20 13 21 13 21 16 23 16 23 17 24 17 24 5 13 5 13 12 22 12 22 11 22 11 22 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 176.2957 53.7364 -53.126 -175.6853 58.946 -63.6133 -58.8928 118.8472 169.4924 -12.7676 55.3346 -126.9254 160.1409 -23.1993 0.1058 179.7949 71.9542 -110.5285 -172.5821 4.9352 -6.892 176.2543 175.5042 -1.3496 -176.3731 3.5856 1.2985 -178.7428 -176.5811 2.8809 0.0679 179.5299 176.9529 -2.4264 -0.6058 -179.9852 -175.1898 3.9994 2.3029 -178.5079 179.7086 0.0297 -0.2483 -179.9272 179.0396 -0.0259 -1.2613 179.6732 1.2091 -179.7466 -178.2551 0.7892 -0.9927 -179.9999 178.3717 -0.6355 -2.4042 178.4826 178.4154 -0.6978 0.9021 -179.0005 179.9049 0.0023 0.8087 -179.2886 179.9195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441779 0.000000 1.448065 2.499884 0.000000 2.927905 3.040005 4.302051 0.000000 5.144623 6.040163 5.093528 5.492372 0.000000 1.719325 2.501693 2.592700 2.875225 6.178878 0.000000 1.734780 2.622243 2.564340 2.337969 3.697826 2.725013 0.000000 2.748306 3.239529 3.867709 1.370271 4.122915 3.210602 1.393325 0.000000 2.809866 3.854584 3.155881 3.851073 6.443153 1.418008 3.515989 4.019155 0.000000 2.703683 3.686854 2.845403 3.627351 2.441466 3.842579 1.403281 2.407313 4.337655 0.000000 3.997851 4.860161 4.236908 4.117205 1.377174 4.973146 2.409442 2.748685 5.374361 1.394625 0.000000 4.071116 4.568341 5.019270 2.435537 3.622316 4.544176 2.461144 1.414476 5.159309 2.828963 2.412027 0.000000 4.561727 5.240989 5.166231 3.676323 2.347145 5.282650 2.827509 2.407930 5.746725 2.460878 1.416316 1.384173 0.000000 3.208690 4.495861 2.932063 4.802283 6.037492 2.469419 3.787897 4.596541 1.408539 4.163846 5.204492 5.593315 5.855076 0.000000 4.063652 4.911463 4.557425 4.360260 7.498336 2.429717 4.625028 4.794520 1.413603 5.526449 6.405597 5.820956 6.555016 2.444387 0.000000 4.597868 5.884007 4.235083 5.930509 6.772664 3.730605 5.013762 5.713980 2.419169 5.232818 6.098485 6.548808 6.721080 1.394582 2.798798 0.000000 5.225349 6.204832 5.475757 5.585498 8.090978 3.706898 5.668267 5.875582 2.425548 6.361500 7.142809 6.745375 7.335419 2.805139 1.394174 2.416456 0.000000 5.451326 6.623380 5.355243 6.271596 7.768309 4.221510 5.837730 6.277772 2.804088 6.242373 7.011440 7.073963 7.412949 2.430864 2.426745 1.398874 1.398466 0.000000 2.379338 2.624143 3.464657 2.686939 6.908394 1.030466 3.309528 3.445762 2.079801 4.586165 5.626611 4.782551 5.729683 3.357105 2.553286 4.496331 3.941461 4.738688 0.000000 2.839899 3.891783 2.410048 4.505069 2.729584 4.101921 2.169344 3.403714 4.484502 1.095997 2.174355 3.924925 3.455834 4.029245 5.793305 5.065125 6.543228 6.241273 4.967269 0.000000 4.926826 5.270033 5.993175 2.702842 4.498827 5.196821 3.439869 2.178883 5.806709 3.916274 3.408424 1.087475 2.153266 6.385974 6.263942 7.279028 7.176835 7.642312 5.257811 5.012253 0.000000 5.652463 6.304189 6.212569 4.595611 2.532426 6.339280 3.918665 3.416922 6.734355 3.434163 2.168498 2.170075 1.091906 6.797316 7.466780 7.557527 8.161629 8.204990 6.763073 4.336607 2.518096 0.000000 2.841368 4.183777 2.138720 4.953713 5.466232 2.735710 3.461478 4.536702 2.185460 3.592140 4.739955 5.527029 5.611769 1.093812 3.443199 2.154365 3.898103 3.415026 3.740580 3.220425 6.441056 6.570164 0.000000 4.358278 4.932710 5.112686 4.127875 8.036836 2.654325 4.923283 4.852728 2.176481 6.006760 6.845144 5.892510 6.815885 3.431016 1.085664 3.884431 2.152543 3.408091 2.335188 6.398214 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6.065580 4.788877 5.970571 0.990248 6.240395 3.915671 4.627510 6.451054 2.526476 1.972588 4.374682 3.210285 5.872790 7.603157 6.585551 8.152561 7.701925 7.058838 2.388824 5.329518 3.513263 5.165538 8.231083 6.487014 9.120556 8.387904 6.561315 0.000000 0.5639994 0.2684072 0.2459137 -14.02634 -10.00084 -9.98888 -9.95308 -9.95028 -9.93938 -9.93931 -9.93489 -9.90258 -9.90205 -9.89886 -9.89279 -9.89267 -7.94427 -5.96406 -5.96155 -5.95980 -1.10126 -1.01302 -0.99849 -0.97543 -0.86440 -0.81931 -0.77338 -0.74742 -0.70418 -0.68214 -0.67730 -0.64474 -0.61624 -0.58624 -0.55669 -0.55067 -0.53597 -0.52386 -0.48981 -0.48507 -0.46855 -0.45131 -0.43718 -0.42668 -0.41558 -0.40745 -0.39741 -0.39690 -0.38571 -0.37433 -0.36746 -0.36571 -0.34869 -0.33687 -0.33160 -0.32321 -0.30750 -0.29276 -0.28627 -0.27967 -0.27435 -0.27135 -0.26376 -0.25234 -0.22577 -0.20544 -0.18741 -0.08236 -0.04714 -0.03212 -0.02397 -0.00784 0.00274 0.02213 0.03444 0.05193 0.06427 0.08643 0.10377 0.10558 0.11050 0.11285 0.12926 0.13856 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74089 1.22760 0.97482 1.00644 1.14909 0.39667 1.79885 1.80097 1.79921 0.20848 0.20748 0.20811 0.73720 0.76365 0.73842 0.42399 0.31823 0.34938 1.13254 0.85902 0.95934 1.02166 1.19373 1.00116 1.21639 0.42782 0.28508 0.43607 1.13251 0.85906 0.95560 1.01959 1.19486 1.23820 0.98766 0.42741 0.45922 0.28172 1.13223 0.85950 0.94291 0.89308 1.23803 1.22311 1.01922 0.46049 0.43713 0.22774 1.13227 0.85947 0.94713 0.89325 1.25416 1.20197 1.01376 0.46975 0.43239 0.22016 1.15914 0.83108 0.79869 0.86846 1.00757 1.09235 1.01700 0.28284 0.36497 0.35524 1.17414 0.81387 0.74166 0.53687 0.87876 0.88557 0.93497 0.15208 0.01855 0.06089 1.17437 0.81389 0.77410 0.28533 0.87350 0.83949 0.84801 0.04035 0.03845 -0.05654 1.17441 0.81410 0.77005 0.27017 0.80989 0.81458 0.94359 0.00328 0.03572 -0.19902 1.17427 0.81405 0.74238 0.57012 0.85147 0.86088 0.93941 0.13526 0.10339 0.25004 1.17439 0.81405 0.77421 0.28228 0.86975 0.83095 0.85799 0.06883 0.05071 -0.05978 1.17430 0.81412 0.74777 0.51951 0.84929 0.86499 0.93701 0.15471 0.09616 0.16813 1.17435 0.81408 0.75515 0.54045 0.84851 0.88363 0.89568 0.19401 0.16243 0.06038 1.17430 0.81411 0.74924 0.52836 0.87700 0.85202 0.92108 0.16285 0.14327 0.15055 1.17431 0.81414 0.74859 0.52426 0.87832 0.86886 0.89890 0.16955 0.22019 0.13709 1.17440 0.81410 0.75676 0.51616 0.85400 0.84183 0.92143 0.07918 0.16365 0.09839 1.17440 0.81414 0.75780 0.49960 0.85899 0.83754 0.92248 0.12182 0.09429 0.11338 1.17436 0.81419 0.75262 0.51176 0.87543 0.85749 0.89868 0.18999 0.19003 0.00319 0.47850 0.16450 0.50484 0.20720 0.51492 0.24704 0.50998 0.22459 0.50831 0.20038 0.51994 0.25456 0.51909 0.25385 0.51916 0.25402 0.52018 0.24812 0.47782 0.14919 0.48172 0.15548 1.8984 3.7392 3.6644 5.5690 -107.0018 -124.9636 -92.8486 1.1408 2.7656 -11.3616 1.2695 -16.6923 15.4227 1.1408 2.7656 -11.3616 -6.5757 44.8098 31.8293 -25.7942 28.5323 42.8423 31.2792 21.5052 14.9058 7.3173 -4016.6665 -1566.9617 -876.8491 -235.6875 288.8876 -94.9293 24.9841 204.1286 -77.3139 -906.0122 -699.6465 -381.3210 40.5430 101.9502 -19.4482 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618086 0.000000 1.625908 2.821449 0.000000 3.050835 3.262623 4.567214 0.000000 5.306287 6.279026 5.215996 5.640665 0.000000 1.954751 2.855068 2.900961 3.099186 6.558433 0.000000 1.904959 2.896517 2.803409 2.411105 3.727513 3.091583 0.000000 2.879999 3.455298 4.107980 1.408058 4.235511 3.522245 1.407095 0.000000 2.859709 4.129314 3.311342 3.758905 6.407795 1.424037 3.481251 3.933135 0.000000 2.832955 3.915707 2.992887 3.721231 2.476530 4.180240 1.402572 2.467456 4.285145 0.000000 4.157359 5.100409 4.399182 4.240412 1.401475 5.347892 2.417719 2.835911 5.322743 1.414591 0.000000 4.190992 4.759909 5.218284 2.491963 3.699843 4.856604 2.422239 1.415872 5.047769 2.837934 2.449993 0.000000 4.691677 5.440108 5.333778 3.761664 2.398278 5.625760 2.788858 2.447992 5.649925 2.452729 1.415598 1.408164 0.000000 3.450242 4.837090 3.198941 5.054359 6.668592 2.450748 4.244070 5.006167 1.423645 4.697226 5.801725 6.054753 6.402760 0.000000 3.879574 5.084134 4.520300 3.697627 6.518397 2.484450 3.904485 3.933570 1.424791 4.699636 5.425509 4.784301 5.468193 2.464040 0.000000 4.730525 6.192009 4.348632 6.025971 7.026282 3.739429 5.190223 5.875703 2.448699 5.427809 6.331540 6.718692 6.928442 1.408880 2.828235 0.000000 5.064832 6.395793 5.406258 4.964776 6.920188 3.764877 4.942747 5.022175 2.455046 5.459898 6.024268 5.635456 6.112855 2.837164 1.410169 2.450489 0.000000 5.416157 6.869629 5.336298 5.998307 7.158350 4.256232 5.501228 5.893553 2.833787 5.784484 6.446396 6.545661 6.808516 2.454141 2.448823 1.416901 1.415308 0.000000 2.382382 2.880794 3.690160 2.372786 6.768100 1.039543 3.157339 3.163953 2.072047 4.439102 5.456252 4.490181 5.476367 3.346573 2.597565 4.513748 3.995512 4.776685 0.000000 2.893243 4.058894 2.442881 4.567040 2.789763 4.359216 2.157392 3.443213 4.420238 1.097492 2.212620 3.934543 3.466107 4.511353 5.072578 5.230650 5.747844 5.815139 4.838211 0.000000 5.061903 5.470361 6.216435 2.760155 4.568777 5.503462 3.422247 2.182879 5.701849 3.934401 3.440751 1.096610 2.171589 6.823408 5.238700 7.443153 6.057848 7.115960 4.968939 5.030989 0.000000 5.784301 6.493716 6.379004 4.666313 2.587129 6.679368 3.882062 3.444851 6.631866 3.433636 2.164607 2.182051 1.093389 7.365594 6.323491 7.778270 6.839021 7.546415 6.495007 4.363817 2.513666 0.000000 3.293124 4.562733 2.687060 5.483072 6.901204 2.655754 4.452581 5.407923 2.175390 4.841629 6.086415 6.544581 6.837531 1.093551 3.448613 2.187161 3.930453 3.452425 3.676804 4.455921 7.389960 7.843577 0.000000 4.046933 5.015422 5.017195 3.015075 6.621709 2.720087 3.853093 3.498243 2.184442 4.829208 5.419658 4.287850 5.192646 3.454907 1.097177 3.925246 2.182810 3.446382 2.392674 5.402210 4.554095 6.007627 4.348558 0.000000 5.432354 6.890703 4.755207 7.026469 7.501421 4.616950 5.978680 6.795552 3.440177 6.048314 6.961721 7.617256 7.698400 2.169008 3.923673 1.095446 3.443069 2.180976 5.473600 5.679458 8.395919 8.525702 2.517136 5.020652 0.000000 5.941117 7.211299 6.395278 5.351795 7.321197 4.652192 5.591219 5.443987 3.447355 6.096424 6.456465 5.850790 6.351741 3.932812 2.173533 3.444322 1.095661 2.180985 4.703089 6.503809 6.103795 6.947881 5.026060 2.512016 4.349664 0.000000 6.468360 7.947650 6.290692 6.983182 7.719336 5.351328 6.452252 6.821884 3.929178 6.608134 7.145640 7.344189 7.505431 3.444794 3.440827 2.182942 2.180915 1.095414 5.855014 6.610756 7.875603 8.146976 4.358033 4.351738 2.513217 2.512770 0.000000 3.982769 3.962340 5.518457 0.987882 6.117434 4.001849 3.233493 1.998825 4.649874 4.448320 4.742935 2.612034 3.999931 5.985694 4.418886 6.907491 5.626083 6.764397 3.165898 5.372586 2.486728 4.750049 6.448213 3.576682 7.932199 5.863660 7.709111 0.000000 5.245151 6.278737 4.858273 6.098384 0.989123 6.583459 3.936032 4.722569 6.412988 2.549666 1.988601 4.432602 3.245078 6.477094 6.694280 6.822718 7.062825 7.118075 6.933707 2.445664 5.384662 3.561091 6.587441 6.939557 7.173672 7.571998 7.665579 6.682460 0.000000 0.4805284 0.2912481 0.2543578 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 46163 LenC2= 8152 LenP2D= 26323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1215.63052746543 -1215.53123931748 0.099288147951 -1215.99971794168 -0.468478624204 -1216.12615873836 -0.126440796679 -1216.21795577828 -0.091797039917 -1216.22716717395 -0.009211395672 -1216.22831791838 -0.001150744429 -1216.22845312683 -0.000135208447 -1216.22845809369 -0.000004966864 -1216.22846030557 -0.000002211882 -1216.22846612582 -0.000005820249 -1216.22846668694 -0.000000561120 -1216.22846644924 0.000000237701 -1216.22846680785 -0.000000358606 -1216.22846681807 -0.000000010227 -1216.22846681902 -0.000000000945 -1216.22846681911 -0.000000000093 -1216.22846681913 -0.000000000016 -1216.22846681909 0.000000000042 -1216.22846682 19 1.213205732606e+03 -5.801461126690e+03 1.899949824794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46872607e-01 1.47113241e+00 1.44167558e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019475493 0.075777423 0.097677497 0.077570994 -0.168499752 0.036152867 -0.064172879 0.034099031 -0.165561499 -0.004261650 -0.016039537 0.025328378 0.003685271 0.012409018 -0.019342550 -0.039722121 0.001680529 0.029021618 0.034239444 0.048643083 0.002108673 0.006594240 0.000855735 0.008838732 0.010608702 -0.005980496 -0.001081195 -0.003126526 -0.001288758 -0.007725942 0.006605945 0.004872163 0.009934507 -0.006071298 -0.006510940 -0.000377178 0.002012078 0.004158127 -0.007610353 0.004145978 0.000758777 -0.010698611 0.004198000 -0.003078922 -0.001250300 -0.003273324 0.006596627 -0.005487181 -0.006698726 0.000963167 0.008357370 -0.007575492 0.007319158 -0.000687554 0.009577305 0.001914841 -0.009124649 -0.000775448 -0.001210996 0.000112377 0.001277338 -0.000148683 0.005711673 0.000249273 0.000762330 -0.001013067 -0.000479355 -0.000735808 0.002341906 0.002792126 -0.004227520 0.005892878 -0.000730048 0.001828179 -0.003294045 -0.002185440 0.000267157 0.003651924 -0.004868142 0.004072941 0.000281478 -0.001329623 -0.000353210 -0.002778049 0.001188872 0.001096335 0.000620294 0.168499752 0.032695755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.30355590724 -1216.30360678909 -0.000050881852 -1216.30360096553 0.000005823561 -1216.30360778947 -0.000006823936 -1216.30360792561 -0.000000136140 -1216.30360794861 -0.000000023004 -1216.30360795131 -0.000000002700 -1216.30360795154 -0.000000000229 -1216.30360795160 -0.000000000058 -1216.30360795166 -0.000000000056 -1216.30360795 10 1.211381459908e+03 -5.727625731925e+03 1.864610147173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.295572 -18.828872 -18.813784 -18.767459 -18.766251 -14.034257 -10.006072 -9.996906 -9.967684 -9.954162 -9.946491 -9.944060 -9.939373 -9.919329 -9.917761 -9.915918 -9.914569 -9.911568 -7.886641 -5.906560 -5.904587 -5.903953 -1.005700 -0.992898 -0.973607 -0.881735 -0.847609 -0.814567 -0.771210 -0.728612 -0.707049 -0.685443 -0.671686 -0.635829 -0.610892 -0.568387 -0.561182 -0.545113 -0.535037 -0.521829 -0.482643 -0.464908 -0.457613 -0.442607 -0.430390 -0.427862 -0.416900 -0.408997 -0.399239 -0.394242 -0.387403 -0.382745 -0.368764 -0.365192 -0.342484 -0.338736 -0.332372 -0.327687 -0.313725 -0.293664 -0.273681 -0.270601 -0.254742 -0.247320 -0.242034 -0.238071 -0.232960 -0.213722 -0.203624 -0.110566 -0.084689 -0.057075 -0.047207 -0.038763 -0.019432 -0.011058 0.000649 0.018788 0.026579 0.077442 0.085615 0.086557 0.094782 0.103663 0.117731 0.123891 0.131156 0.134357 0.139981 0.150257 0.163503 0.164248 0.189503 0.206927 0.209112 0.215573 0.228197 0.231853 0.235084 0.264664 0.268042 0.276775 0.279469 0.296120 0.304528 0.313414 0.323227 0.323670 0.332815 0.344916 0.347652 0.353001 0.355814 0.359807 0.365690 0.369927 0.376138 0.379277 0.386579 0.390564 0.399239 0.402826 0.412958 0.419494 0.429605 0.437379 0.445360 0.456808 0.464632 0.475965 0.479615 0.499448 0.512807 0.527036 0.529494 0.569561 0.586710 0.591516 0.594352 0.602573 0.616998 0.622384 0.637037 0.648046 0.651808 0.666723 0.672798 0.679177 0.691794 0.695880 0.705817 0.733279 0.744837 0.758868 0.783076 0.789788 0.813824 0.843558 0.857903 0.875405 0.883309 0.899086 0.907319 0.920290 0.941855 0.948984 0.953896 0.977461 0.994185 1.010371 1.034265 1.064837 1.098435 1.106571 1.122092 1.132717 1.162221 1.168168 1.237098 1.267874 1.305674 1.364117 1.397586 1.462283 1.495159 1.585241 1.683804 1.758155 5.087419 5.100486 5.138220 7.402625 22.224816 22.279116 22.493543 22.531563 22.544880 22.552499 22.621587 22.624210 22.650509 22.664375 22.746077 22.760660 31.507083 41.429401 41.449162 41.486212 41.511555 191.643435 121.098120 29.116844 29.116844 29.118579 29.118775 22.046445 15.956354 15.957251 15.952802 15.956449 15.954965 15.953702 15.954954 15.954926 15.956039 15.956333 15.956024 15.954803 18.407260 17.469107 17.475480 17.477388 2.573395 2.581298 2.603655 2.861806 1.882904 1.634578 1.583345 1.753824 1.877821 1.611763 1.841852 2.225071 1.775962 1.905700 1.454834 1.614183 1.743938 1.643411 1.211764 1.593424 1.692809 1.406703 1.699084 1.834055 1.515236 1.456240 1.659569 1.480490 2.025760 1.216291 1.787078 1.656627 1.634732 1.467608 2.170821 1.467791 1.386821 1.950012 1.492601 1.284080 1.999905 2.192273 2.121610 2.006931 1.637776 1.898858 1.664995 2.821179 1.757650 1.914119 1.511275 2.119272 2.260253 2.594785 1.948667 1.612191 2.484978 1.906605 1.757360 1.613454 1.531982 1.573798 1.786344 1.199050 1.873260 1.217089 1.603002 1.373024 1.388636 2.183685 1.732976 1.191412 1.405988 1.508393 1.261726 1.317166 1.290893 1.225852 1.271329 1.564509 1.349751 1.431989 1.406410 1.588410 1.796871 1.380872 1.923755 1.899218 1.845173 1.687507 1.730111 1.856593 1.825857 1.784972 1.771474 1.823536 1.708506 1.986095 2.082786 1.863626 1.936895 2.171340 2.192830 1.864283 1.986638 2.066383 1.707639 2.106916 2.239872 2.125725 2.465901 2.248146 2.069116 2.719050 2.614563 2.302460 2.539862 2.675208 3.071358 2.111953 2.336725 2.340585 2.158273 2.602809 2.144270 2.587327 2.549152 2.692053 2.457687 2.547465 2.419098 2.444028 2.859623 2.695673 3.020591 3.018524 2.743748 2.655589 2.705249 2.883826 2.912249 2.946101 2.871779 2.917411 2.909140 2.862015 2.822413 3.062440 3.112812 2.782710 2.948067 3.095976 3.101699 2.636078 2.874461 2.597413 2.739373 2.788889 2.739369 3.922228 3.430756 3.746592 3.745465 4.483253 5.052643 5.129641 13.883139 13.837278 13.852377 29.743301 57.408041 57.409109 57.406958 57.408559 57.406033 57.405225 57.396485 57.392005 57.396850 57.396779 57.385486 57.380776 80.068737 105.855361 105.852434 105.846528 105.843227 495.409632 1.211381459908D+03 PT3769.700S 2018-02-14T04:55:54.000+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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 1.150539 -0.532810 -0.555827 -0.433446 -0.424299 -0.777337 -0.197368 0.369056 0.563237 -0.441275 0.336619 -0.325986 -0.328674 -0.372764 -0.434211 -0.219899 -0.194439 -0.267723 0.356997 0.287961 0.238043 0.265432 0.291312 0.225499 0.227057 0.226818 0.231700 0.372991 0.362800 0.00000 -14.03426 -10.00607 -9.99691 -9.96768 -9.95416 -9.94649 -9.94406 -9.93937 -9.91933 -9.91776 -9.91592 -9.91457 -9.91157 -7.88664 -5.90656 -5.90459 -5.90395 -1.00570 -0.99290 -0.97361 -0.88173 -0.84761 -0.81457 -0.77121 -0.72861 -0.70705 -0.68544 -0.67169 -0.63583 -0.61089 -0.56839 -0.56118 -0.54511 -0.53504 -0.52183 -0.48264 -0.46491 -0.45761 -0.44261 -0.43039 -0.42786 -0.41690 -0.40900 -0.39924 -0.39424 -0.38740 -0.38275 -0.36876 -0.36519 -0.34248 -0.33874 -0.33237 -0.32769 -0.31372 -0.29366 -0.27368 -0.27060 -0.25474 -0.24732 -0.24203 -0.23807 -0.23296 -0.21372 -0.20362 -0.11057 -0.08469 -0.05708 -0.04721 -0.03876 -0.01943 -0.01106 0.00065 0.01879 0.02658 0.07744 0.08562 0.08656 0.09478 0.10366 0.11773 0.12389 0.13116 0.13436 0.13998 0.15026 0.16350 0.16425 0.18950 0.20693 0.20911 0.21557 0.22820 0.23185 0.23508 0.26466 0.26804 0.27677 0.27947 0.29612 0.30453 0.31341 0.32323 0.32367 0.33282 0.34492 0.34765 0.35300 0.35581 0.35981 0.36569 0.36993 0.37614 0.37928 0.38658 0.39056 0.39924 0.40283 0.41296 0.41949 0.42961 0.43738 0.44536 0.45681 0.46463 0.47597 0.47961 0.49945 0.51281 0.52704 0.52949 0.56956 0.58671 0.59152 0.59435 0.60257 0.61700 0.62238 0.63704 0.64805 0.65181 0.66672 0.67280 0.67918 0.69179 0.69588 0.70582 0.73328 0.74484 0.75887 0.78308 0.78979 0.81382 0.84356 0.85790 0.87541 0.88331 0.89909 0.90732 0.92029 0.94186 0.94898 0.95390 0.97746 0.99418 1.01037 1.03427 1.06484 1.09844 1.10657 1.12209 1.13272 1.16222 1.16817 1.23710 1.26787 1.30567 1.36412 1.39759 1.46228 1.49516 1.58524 1.68380 1.75815 5.08742 5.10049 5.13822 7.40262 22.22482 22.27912 22.49354 22.53156 22.54488 22.55250 22.62159 22.62421 22.65051 22.66438 22.74608 22.76066 31.50708 41.42940 41.44916 41.48621 41.51156 191.64344 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 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22730 0.97867 1.00439 1.14353 0.61514 1.79655 1.79636 1.79697 0.20978 0.20868 0.20912 0.68756 0.69764 0.69813 0.48270 0.34944 0.40149 1.13289 0.85887 0.98271 1.01900 1.11732 0.92214 1.21486 0.44217 0.33091 0.48857 1.13285 0.85890 0.97988 1.01342 1.17433 1.20270 0.88824 0.47526 0.48363 0.32321 1.13226 0.85950 0.94131 0.90609 1.19948 1.19619 1.06924 0.45322 0.42268 0.28698 1.13230 0.85945 0.94861 0.89889 1.26370 1.16912 1.02333 0.48278 0.41716 0.23250 1.15978 0.83036 0.86307 0.91902 0.89231 1.05858 0.96561 0.27929 0.31980 0.24344 1.17440 0.81386 0.74078 0.61431 0.83526 0.83844 0.90580 0.19510 0.05977 0.02437 1.17439 0.81398 0.76813 0.32118 0.86084 0.82539 0.85896 0.09623 0.02590 -0.08389 1.17440 0.81409 0.76478 0.35130 0.81750 0.82338 0.92864 0.10685 -0.06426 -0.06134 1.17431 0.81407 0.74545 0.56650 0.83302 0.85987 0.94620 0.15052 0.06673 0.24608 1.17444 0.81406 0.77397 0.30509 0.84846 0.80883 0.87605 0.10427 0.04393 -0.06932 1.17434 0.81415 0.74843 0.52556 0.83731 0.86223 0.92956 0.17621 0.05837 0.17449 1.17436 0.81413 0.75398 0.54099 0.83726 0.89381 0.88915 0.20239 0.15309 0.06457 1.17441 0.81406 0.75883 0.53833 0.80671 0.88187 0.91557 0.11756 0.14580 0.15804 1.17440 0.81407 0.75390 0.53995 0.85030 0.85385 0.90578 0.17327 0.13209 0.15835 1.17442 0.81416 0.75696 0.52172 0.83345 0.85828 0.91160 0.17560 0.06334 0.10078 1.17442 0.81416 0.75703 0.51516 0.82725 0.86305 0.91375 0.10316 0.12354 0.11102 1.17443 0.81418 0.75676 0.53160 0.83510 0.87394 0.88966 0.18584 0.17313 0.00517 0.48852 0.19602 0.50142 0.20215 0.51121 0.25062 0.50938 0.22881 0.50905 0.21274 0.51358 0.25513 0.51532 0.25241 0.51554 0.25644 0.51546 0.25303 0.47747 0.14466 0.48166 0.15167 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.955461 -0.509435 -0.532428 -0.466948 -0.427837 -0.531267 -0.202109 0.338901 0.344673 -0.402755 0.320212 -0.300662 -0.323723 -0.311180 -0.355949 -0.210313 -0.202540 -0.239804 0.315462 0.296433 0.238172 0.261814 0.278213 0.231291 0.232270 0.228017 0.231508 0.377863 0.366661 0.00000 4.45613743e-01 2.01608045e+00 1.75165364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1326 5.1244 4.4523 6.8822 -106.2278 -127.0623 -95.9010 -2.5632 7.2653 -11.1641 3.5025 -17.3319 13.8294 -2.5632 7.2653 -11.1641 -14.4340 74.1212 55.9381 -24.6859 35.9695 16.8433 35.2530 31.7288 26.4390 -13.0304 -3601.2517 -1912.0193 -976.5949 -245.4174 223.3051 -126.7989 -104.7555 84.0004 -179.0645 -880.8313 -648.3737 -409.9756 0.0054 39.3087 -21.8358 0 -1216.303608 9.768E-9 8.162E-5 2.6040592,-12.8858669,10.2818076,-1.9057013,5.4015448,-8.3002031 C01 [X(C12H11N1O4S1)] 0.4456137 2.0160804 1.7516536 @ 0.000237802 0.000131362 0.000331570 0.000001616 0.000083961 -0.000008399 -0.000106439 0.000049731 -0.000113150 -0.000081916 -0.000059098 0.000123135 0.000013600 0.000037894 -0.000026005 0.000076003 -0.000079753 -0.000069408 -0.000206154 -0.000346001 -0.000165155 0.000063084 0.000049509 -0.000041452 -0.000113480 0.000094562 0.000046486 0.000119103 0.000110611 0.000045884 -0.000043972 -0.000014516 -0.000053994 -0.000003248 0.000071133 -0.000084028 0.000004543 -0.000035868 0.000091230 0.000046133 -0.000034124 -0.000056928 0.000058313 -0.000096504 -0.000025596 -0.000027848 0.000026752 0.000000419 -0.000035613 0.000032001 0.000014719 0.000009421 0.000000096 -0.000000175 -0.000018144 0.000017863 -0.000066287 -0.000026861 -0.000006534 -0.000002562 -0.000013843 -0.000025647 0.000031661 0.000005419 0.000012141 -0.000013553 0.000003320 -0.000006744 0.000029731 0.000019869 -0.000006696 0.000017328 -0.000012468 0.000013990 -0.000003998 0.000006332 -0.000000995 0.000015925 -0.000021237 0.000012916 0.000005243 0.000052659 -0.000029747 -0.000038716 -0.000005993 -0.000002296 0.000016075 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000254553 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16703.inp" -scrdir="/scratch/" chk=000254553-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254553 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000384 0.000087 0.056003 0.021081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.203082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.3304799055 210 488 210 69 69 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 29 29 29 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618086 0.000000 1.625908 2.821450 0.000000 3.050836 3.262624 4.567214 0.000000 5.306288 6.279027 5.215996 5.640665 0.000000 1.954751 2.855068 2.900962 3.099187 6.558433 0.000000 1.904959 2.896517 2.803409 2.411105 3.727513 3.091583 0.000000 2.879999 3.455299 4.107980 1.408058 4.235511 3.522244 1.407094 0.000000 2.859708 4.129314 3.311342 3.758906 6.407795 1.424036 3.481251 3.933135 0.000000 2.832955 3.915707 2.992886 3.721231 2.476531 4.180239 1.402572 2.467456 4.285144 0.000000 4.157359 5.100409 4.399182 4.240412 1.401475 5.347892 2.417719 2.835910 5.322743 1.414591 0.000000 4.190993 4.759910 5.218285 2.491964 3.699843 4.856604 2.422239 1.415873 5.047769 2.837934 2.449993 0.000000 4.691678 5.440109 5.333778 3.761664 2.398278 5.625760 2.788859 2.447993 5.649926 2.452730 1.415599 1.408164 0.000000 3.450241 4.837089 3.198941 5.054359 6.668592 2.450747 4.244070 5.006166 1.423644 4.697225 5.801725 6.054753 6.402760 0.000000 3.879574 5.084134 4.520300 3.697628 6.518398 2.484450 3.904485 3.933570 1.424791 4.699636 5.425509 4.784301 5.468193 2.464040 0.000000 4.730526 6.192009 4.348633 6.025972 7.026283 3.739429 5.190224 5.875703 2.448699 5.427809 6.331541 6.718693 6.928443 1.408881 2.828235 0.000000 5.064832 6.395794 5.406259 4.964777 6.920189 3.764878 4.942748 5.022175 2.455048 5.459898 6.024269 5.635456 6.112856 2.837164 1.410170 2.450489 0.000000 5.416157 6.869629 5.336298 5.998308 7.158351 4.256232 5.501228 5.893552 2.833787 5.784484 6.446396 6.545661 6.808516 2.454141 2.448823 1.416900 1.415308 0.000000 2.382382 2.880794 3.690160 2.372787 6.768101 1.039543 3.157339 3.163953 2.072047 4.439102 5.456252 4.490181 5.476367 3.346573 2.597565 4.513748 3.995513 4.776684 0.000000 2.893243 4.058894 2.442881 4.567040 2.789763 4.359216 2.157392 3.443212 4.420237 1.097492 2.212620 3.934543 3.466107 4.511352 5.072578 5.230650 5.747844 5.815139 4.838211 0.000000 5.061903 5.470361 6.216434 2.760154 4.568777 5.503462 3.422247 2.182879 5.701849 3.934400 3.440751 1.096609 2.171588 6.823408 5.238700 7.443153 6.057848 7.115959 4.968939 5.030989 0.000000 5.784301 6.493717 6.379004 4.666312 2.587129 6.679368 3.882062 3.444851 6.631866 3.433636 2.164608 2.182050 1.093388 7.365594 6.323491 7.778271 6.839022 7.546415 6.495008 4.363817 2.513665 0.000000 3.293124 4.562732 2.687061 5.483072 6.901205 2.655754 4.452581 5.407923 2.175390 4.841629 6.086415 6.544581 6.837532 1.093551 3.448613 2.187161 3.930454 3.452425 3.676805 4.455920 7.389960 7.843577 0.000000 4.046933 5.015422 5.017195 3.015076 6.621710 2.720087 3.853093 3.498243 2.184442 4.829208 5.419658 4.287851 5.192646 3.454907 1.097177 3.925246 2.182810 3.446382 2.392674 5.402210 4.554095 6.007627 4.348558 0.000000 5.432354 6.890703 4.755207 7.026469 7.501421 4.616950 5.978680 6.795552 3.440178 6.048313 6.961721 7.617256 7.698400 2.169009 3.923672 1.095447 3.443069 2.180976 5.473600 5.679458 8.395919 8.525702 2.517136 5.020652 0.000000 5.941117 7.211299 6.395278 5.351796 7.321197 4.652191 5.591219 5.443986 3.447355 6.096424 6.456465 5.850791 6.351742 3.932812 2.173534 3.444321 1.095660 2.180984 4.703089 6.503809 6.103795 6.947881 5.026060 2.512015 4.349663 0.000000 6.468360 7.947650 6.290692 6.983182 7.719337 5.351328 6.452252 6.821883 3.929178 6.608133 7.145640 7.344189 7.505431 3.444795 3.440827 2.182942 2.180915 1.095414 5.855014 6.610755 7.875602 8.146976 4.358033 4.351737 2.513217 2.512770 0.000000 3.982769 3.962341 5.518457 0.987882 6.117435 4.001849 3.233493 1.998825 4.649874 4.448320 4.742935 2.612035 3.999931 5.985693 4.418886 6.907491 5.626084 6.764397 3.165898 5.372586 2.486728 4.750049 6.448213 3.576683 7.932199 5.863660 7.709111 0.000000 5.245151 6.278737 4.858272 6.098384 0.989123 6.583459 3.936032 4.722569 6.412988 2.549666 1.988601 4.432602 3.245078 6.477094 6.694280 6.822719 7.062825 7.118074 6.933708 2.445664 5.384661 3.561091 6.587441 6.939557 7.173671 7.571998 7.665578 6.682460 0.000000 C12H11NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,13,12,10,9,11,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s7;s6;s7;s5s10;s8;s11s12;s9;s9;s14;s15;s16s17;s6;s10;s12;s13;s14;s15;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4805284 0.2912480 0.2543578 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= 46163 LenC2= 8152 LenP2D= 26323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1215.66088180251 -1215.80746018262 -0.146578380110 -1215.57197745087 0.235482731749 -1215.32985046130 0.242126989569 -1215.32995621335 -0.000105752056 -1214.68659084522 0.643365368137 -1215.85886248319 -1.172271637977 -1215.49457291101 0.364289572182 -1216.26506611828 -0.770493207273 -1216.23142713269 0.033638985592 -1216.25972521203 -0.028298079336 -1216.30207721142 -0.042351999387 -1216.30354210828 -0.001464896864 -1216.30361241071 -0.000070302425 -1216.30363827085 -0.000025860149 -1216.30364136583 -0.000003094980 -1216.30364158170 -0.000000215868 -1216.30364162843 -0.000000046732 -1216.30364164103 -0.000000012596 -1216.30364164177 -0.000000000745 -1216.30364164189 -0.000000000114 -1216.30364164191 -0.000000000023 -1216.30364164 22 1.211381233370e+03 -5.727624979702e+03 1.864609624784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138699. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 5.26D+02 1.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 1.80D+02 2.83D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.08D+00 1.02D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 1.05D-03 2.79D-03. 77 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 2.80D-07 3.87D-05. 11 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 2.54D-11 3.74D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 3.60D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.084 -13.375 179.542 -9.233 -0.261 172.655 356.302 -49.581 424.423 -22.141 14.410 428.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971.900S 2018-02-14T05:04:14.000+01:00 -88.29558 -18.82887 -18.81379 -18.76748 -18.76624 -14.03424 -10.00607 -9.99691 -9.96770 -9.95418 -9.94650 -9.94406 -9.93938 -9.91934 -9.91776 -9.91592 -9.91458 -9.91158 -7.88665 -5.90657 -5.90459 -5.90396 -1.00570 -0.99290 -0.97361 -0.88174 -0.84761 -0.81457 -0.77120 -0.72862 -0.70705 -0.68545 -0.67169 -0.63584 -0.61089 -0.56839 -0.56119 -0.54512 -0.53504 -0.52183 -0.48263 -0.46491 -0.45762 -0.44261 -0.43039 -0.42787 -0.41690 -0.40900 -0.39924 -0.39425 -0.38741 -0.38275 -0.36877 -0.36519 -0.34249 -0.33875 -0.33238 -0.32769 -0.31373 -0.29366 -0.27368 -0.27061 -0.25474 -0.24733 -0.24203 -0.23807 -0.23296 -0.21372 -0.20362 -0.11057 -0.08469 -0.05709 -0.04721 -0.03877 -0.01944 -0.01107 0.00066 0.01879 0.02658 0.07744 0.08562 0.08656 0.09478 0.10366 0.11773 0.12389 0.13116 0.13435 0.13998 0.15026 0.16350 0.16424 0.18949 0.20683 0.20912 0.21555 0.22819 0.23187 0.23510 0.26466 0.26800 0.27677 0.27937 0.29615 0.30448 0.31342 0.32323 0.32365 0.33280 0.34490 0.34765 0.35299 0.35582 0.35979 0.36568 0.36992 0.37612 0.37925 0.38654 0.39056 0.39922 0.40282 0.41294 0.41950 0.42960 0.43736 0.44537 0.45680 0.46465 0.47595 0.47961 0.49942 0.51282 0.52700 0.52950 0.56954 0.58676 0.59150 0.59433 0.60259 0.61699 0.62235 0.63704 0.64802 0.65182 0.66672 0.67273 0.67918 0.69179 0.69588 0.70578 0.73329 0.74479 0.75887 0.78307 0.78979 0.81383 0.84356 0.85788 0.87541 0.88328 0.89908 0.90734 0.92029 0.94185 0.94899 0.95386 0.97744 0.99414 1.01037 1.03428 1.06485 1.09836 1.10651 1.12205 1.13273 1.16220 1.16816 1.23708 1.26788 1.30569 1.36409 1.39757 1.46227 1.49516 1.58521 1.68380 1.75816 5.08741 5.10049 5.13821 7.40263 22.22481 22.27911 22.49354 22.53156 22.54487 22.55249 22.62158 22.62420 22.65050 22.66437 22.74607 22.76065 31.50709 41.42941 41.44915 41.48621 41.51156 191.64343 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.955352 -0.509438 -0.532356 -0.467008 -0.427821 -0.531172 -0.202309 0.339243 0.344479 -0.402816 0.320197 -0.300744 -0.323652 -0.310971 -0.355829 -0.210335 -0.202593 -0.239731 0.315431 0.296462 0.238195 0.261783 0.278157 0.231210 0.232261 0.228018 0.231469 0.377856 0.366664 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 S O O O O N C C C C C C C C C C C C 0.955352 -0.509438 -0.532356 -0.089152 -0.061157 -0.215741 -0.202309 0.339243 0.344479 -0.106354 0.320197 -0.062549 -0.061869 -0.032814 -0.124618 0.021926 0.025425 -0.008262 0.00000 -6.08972688e-01 -2.20328801e+00 1.45148101e+00 1.98083579e+02 -1.33750869e+01 1.79541843e+02 -9.23335119e+00 -2.60870021e-01 1.72655064e+02 -8.8843 -7.0603 -0.0018 -0.0015 -0.0010 5.8332 20.1813 34.0390 52.3179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6906 33.9188 52.2585 91.8012 95.3315 121.1228 148.0349 165.4042 187.9433 205.1369 221.3819 235.5438 263.1972 305.6115 343.3731 350.0596 359.4143 383.0698 399.8040 415.2821 439.3472 450.6067 468.5079 484.9712 508.8414 558.5725 581.3547 611.9620 660.7780 689.8999 705.2963 746.8570 768.2817 802.0192 808.9739 818.5635 835.1299 857.1381 876.1068 881.7831 914.6709 937.0616 957.3162 972.3407 985.2614 992.8659 1003.4374 1022.1964 1079.4074 1097.9236 1134.3055 1149.4417 1171.9502 1181.3921 1220.5712 1228.3611 1248.3678 1259.4907 1301.4394 1338.0396 1388.7818 1391.9413 1423.6339 1448.2896 1472.7854 1495.1703 1580.8979 1582.2670 1600.0098 1636.7461 3123.1767 3127.2529 3133.3329 3134.5453 3146.5730 3163.3880 3179.7561 3181.3023 3356.9669 3588.5851 3603.8719 6.5449 4.6784 4.8639 6.3190 5.4833 5.8546 5.8966 6.6722 9.1809 7.9371 2.9998 1.9354 4.8776 5.7357 5.8702 5.3627 1.1725 7.1673 3.1644 3.1432 4.6472 6.5718 5.7738 4.2176 4.0364 4.9060 4.1783 6.2847 7.6467 1.8279 3.7356 6.8741 1.7810 5.2481 1.4579 6.1941 1.3030 6.7829 1.4553 1.6068 1.4731 1.3617 7.9556 1.4076 6.1537 1.3291 2.9582 2.1418 1.5593 1.5831 1.3896 1.1854 1.0566 1.1510 1.6572 3.3435 2.1045 1.3724 1.9614 1.2712 4.2831 5.8562 4.3161 2.1864 2.2071 2.9967 6.9158 5.8512 5.8777 7.1617 1.0862 1.0919 1.0905 1.0881 1.0938 1.0983 1.0952 1.0974 1.0748 1.0663 1.0665 0.0015 0.0032 0.0078 0.0314 0.0294 0.0506 0.0761 0.1076 0.1911 0.1968 0.0866 0.0633 0.1991 0.3156 0.4078 0.3872 0.0892 0.6197 0.2980 0.3194 0.5285 0.7862 0.7467 0.5844 0.6158 0.9019 0.8320 1.3867 1.9671 0.5126 1.0949 2.2591 0.6194 1.9889 0.5621 2.4453 0.5354 2.9361 0.6581 0.7361 0.7261 0.7045 4.2957 0.7841 3.5196 0.7719 1.7549 1.3185 1.0704 1.1243 1.0534 0.9227 0.8550 0.9465 1.4547 2.9723 1.9324 1.2827 1.9574 1.3409 4.8672 6.6851 5.1540 2.7021 2.8207 3.9471 10.1836 8.6308 8.8654 11.3039 6.2426 6.2917 6.3078 6.2991 6.3807 6.4758 6.5241 6.5439 7.1364 8.0906 8.1611 0.4555 0.4037 0.3087 0.4575 2.8447 10.6466 0.7244 4.0419 8.5274 3.4617 36.1803 45.1991 30.1995 5.3937 26.9879 18.3007 112.7251 11.6481 6.3283 3.3511 61.5031 17.0473 139.6220 2.4552 3.4101 4.6969 1.5828 1.9453 12.9020 41.1011 5.2268 35.2833 71.6715 33.7050 33.6501 51.1154 6.1524 2.9135 44.3026 114.1121 4.3060 0.4522 48.4918 0.5633 0.0453 0.6469 6.3055 4.8316 16.3290 190.5721 54.6063 163.7646 0.0033 1.5353 7.3675 1.9129 5.5479 10.7026 33.5932 3.3184 124.4629 2.4737 33.9558 11.6200 21.0635 106.4244 9.8932 1.5712 1.3275 10.7681 4.3860 15.5173 9.0709 1.2311 25.8077 27.0071 3.4308 4.6590 17.6028 58.9905 52.1558 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.09 0.00 -0.02 0.06 0.06 -0.05 0.14 -0.02 0.04 0.03 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