Gaussian 09 GINC-KIMIK2029 CBGUSER 000252322 EM64L-G09RevD.01 7-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 72.0642 0 1 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14378.inp" -scrdir="/scratch/" chk=000252322.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 2 3 5 7 4 8 9 4 10 11 12 13 6 14 15 16 17 18 1.5553 1.5548 1.5266 1.1058 1.5462 1.0938 1.0942 1.546 1.0945 1.0936 1.0947 1.0948 1.5269 1.1082 1.1079 1.0959 1.0963 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 8 1 1 1 4 4 10 2 2 2 3 3 12 1 1 1 6 6 14 5 5 5 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 5 7 5 7 7 4 8 9 8 9 9 4 10 11 10 11 11 3 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 89.5917 114.9899 112.4401 115.9758 112.3743 110.1849 90.0534 114.3793 114.8992 114.7665 114.4119 107.7853 90.0796 114.6433 114.412 114.4854 114.8239 107.8392 90.2492 114.5079 114.5102 114.5292 114.541 107.9354 111.9243 109.2599 110.169 109.8186 109.8015 105.6756 111.6436 111.383 111.2381 107.3 107.507 107.5504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 8 9 4 8 9 4 8 9 4 10 11 4 10 11 4 10 11 6 14 15 6 14 15 6 14 15 3 12 13 3 12 13 3 12 13 2 12 13 2 12 13 2 12 13 16 17 18 16 17 18 16 17 18 -1.2214 -118.6314 115.913 -119.9017 122.6884 -2.7673 112.9149 -4.4951 -129.9508 1.2215 -115.9483 118.7171 119.027 1.8572 -123.4774 -112.9752 129.855 4.5204 178.7653 -59.3794 56.2946 76.1538 -161.9909 -46.317 -52.9149 68.9404 -175.3856 1.2282 118.5026 -116.0599 118.2943 -124.4313 1.0061 -116.3386 0.9358 126.3733 -1.2287 -118.4842 116.0323 116.0814 -1.1741 -126.6577 -118.3588 124.3857 -1.0979 61.8395 -58.0913 -178.0652 -59.6947 -179.6255 60.4006 -175.4806 64.5886 -55.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1814 LenP2D= 6883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 7.72D-04 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00355 0.00406 0.02212 0.02280 0.03027 0.03428 0.03807 0.04329 0.04627 0.04757 0.04809 0.04860 0.05031 0.05500 0.05574 0.06089 0.06279 0.06389 0.07045 0.08042 0.08319 0.08480 0.10611 0.12236 0.15778 0.16007 0.16113 0.20433 0.21854 0.24413 0.25623 0.27195 0.27902 0.29695 0.31316 0.32750 0.33015 0.33144 0.33730 0.34100 0.34149 0.34248 0.34284 0.34302 0.34386 0.34448 0.34792 RFO step: Lambda=-1.86438457D-06. 1 2 3 0.00245368 0.00000373 0.00000000 0.00000352 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.97078 2.97471 2.90037 2.09602 2.96559 2.08436 2.09030 2.96636 2.09107 2.08398 2.08328 2.08744 2.91968 2.09696 2.09724 2.09116 2.09040 2.08921 1.54373 2.07006 1.92069 2.07145 1.91820 1.91185 1.55118 2.05343 1.93943 2.05244 1.95033 1.89752 1.54963 1.93863 2.05718 1.94990 2.05142 1.89735 1.54818 2.04850 1.95160 2.04764 1.95274 1.89651 1.96878 1.90713 1.90089 1.91255 1.91332 1.85782 1.93654 1.93592 1.94519 1.87881 1.88256 1.88222 -0.29822 -2.40746 1.67285 -2.43018 1.74377 -0.45911 1.63300 -0.47624 -2.67911 0.29815 -1.67171 2.40635 2.42890 0.45904 -1.74609 -1.63546 2.67787 0.47273 3.04164 -1.10965 0.91320 1.20445 -2.94683 -0.92399 -1.01737 1.11453 3.13738 0.29905 2.39953 -1.67512 2.40916 -1.77355 0.43498 -1.66176 0.43872 2.64726 -0.29865 -2.39989 1.67445 1.66057 -0.44066 -2.64951 -2.41190 1.77006 -0.43880 1.05687 -1.03055 -3.12800 -1.07198 3.12379 1.02633 -3.10490 1.09087 -1.00658 -0.00008 -0.00010 0.00046 -0.00011 -0.00013 0.00010 -0.00004 -0.00027 -0.00006 0.00009 0.00013 0.00000 0.00028 0.00005 -0.00012 -0.00006 -0.00002 0.00003 -0.00018 0.00009 0.00003 0.00008 -0.00003 -0.00002 0.00011 -0.00005 -0.00003 -0.00009 0.00002 0.00005 0.00016 -0.00007 -0.00006 0.00002 -0.00012 0.00007 -0.00010 0.00001 0.00007 0.00001 0.00003 -0.00002 0.00021 0.00001 -0.00006 -0.00006 -0.00009 -0.00001 0.00001 0.00001 0.00022 -0.00004 -0.00011 -0.00011 -0.00001 0.00005 0.00006 -0.00002 0.00003 0.00004 -0.00010 -0.00004 -0.00004 0.00002 -0.00005 -0.00004 0.00005 -0.00003 -0.00002 0.00006 -0.00001 0.00000 -0.00010 -0.00003 -0.00008 0.00001 0.00008 0.00004 0.00000 0.00006 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00006 0.00005 -0.00008 -0.00005 -0.00006 0.00002 0.00005 0.00004 0.00001 -0.00037 0.00100 -0.00035 -0.00030 0.00027 -0.00023 -0.00065 -0.00028 0.00025 0.00017 -0.00009 0.00046 0.00015 -0.00017 -0.00009 -0.00001 0.00012 -0.00090 0.00057 0.00023 0.00021 -0.00087 0.00046 0.00015 -0.00001 -0.00010 0.00013 0.00007 -0.00018 0.00039 -0.00066 0.00028 0.00033 -0.00019 -0.00010 -0.00072 0.00056 -0.00003 0.00019 -0.00030 0.00014 0.00085 0.00107 -0.00068 0.00020 -0.00069 -0.00086 0.00004 0.00034 0.00094 -0.00035 -0.00054 -0.00052 -0.00170 -0.00194 -0.00158 -0.00156 -0.00180 -0.00144 -0.00294 -0.00319 -0.00283 0.00173 0.00131 0.00183 0.00190 0.00148 0.00199 0.00191 0.00149 0.00201 0.00134 0.00296 0.00214 0.00200 0.00362 0.00280 0.00262 0.00423 0.00342 0.00173 0.00169 0.00237 0.00184 0.00180 0.00248 0.00176 0.00172 0.00240 -0.00177 -0.00205 -0.00214 -0.00227 -0.00256 -0.00265 -0.00227 -0.00255 -0.00264 0.00051 0.00071 0.00050 -0.00159 -0.00140 -0.00161 -0.00027 -0.00008 -0.00029 -0.00014 0.00026 0.00043 -0.00005 -0.00027 0.00010 0.00004 -0.00049 0.00005 0.00008 0.00021 0.00003 0.00025 -0.00001 -0.00008 -0.00005 -0.00003 -0.00002 0.00019 -0.00074 0.00075 -0.00073 0.00036 0.00025 0.00068 -0.00102 0.00048 -0.00132 0.00088 0.00039 0.00062 0.00075 -0.00118 0.00076 -0.00126 0.00041 0.00048 -0.00118 0.00106 -0.00101 0.00091 -0.00006 0.00036 -0.00003 -0.00001 -0.00001 -0.00020 -0.00015 0.00013 -0.00028 0.00036 -0.00009 -0.00002 -0.00011 0.00321 0.00463 0.00451 0.00419 0.00561 0.00549 0.00375 0.00517 0.00505 -0.00319 -0.00436 -0.00462 -0.00417 -0.00535 -0.00561 -0.00410 -0.00528 -0.00554 -0.00171 -0.00149 -0.00169 -0.00090 -0.00069 -0.00089 -0.00103 -0.00082 -0.00101 -0.00314 -0.00436 -0.00450 -0.00431 -0.00553 -0.00566 -0.00407 -0.00530 -0.00543 0.00318 0.00455 0.00467 0.00436 0.00573 0.00585 0.00455 0.00593 0.00605 0.00130 0.00151 0.00160 0.00109 0.00131 0.00139 0.00138 0.00160 0.00169 -0.00013 -0.00011 0.00143 -0.00039 -0.00057 0.00037 -0.00018 -0.00114 -0.00023 0.00033 0.00037 -0.00006 0.00071 0.00014 -0.00026 -0.00013 -0.00003 0.00009 -0.00071 -0.00018 0.00099 -0.00052 -0.00050 0.00071 0.00083 -0.00103 0.00038 -0.00118 0.00094 0.00021 0.00101 0.00008 -0.00091 0.00109 -0.00145 0.00032 -0.00024 -0.00062 0.00104 -0.00082 0.00061 0.00008 0.00121 0.00105 -0.00069 0.00020 -0.00089 -0.00101 0.00017 0.00006 0.00131 -0.00045 -0.00056 -0.00063 0.00151 0.00269 0.00293 0.00263 0.00381 0.00405 0.00081 0.00199 0.00222 -0.00145 -0.00305 -0.00280 -0.00227 -0.00387 -0.00362 -0.00219 -0.00379 -0.00353 -0.00036 0.00147 0.00046 0.00110 0.00293 0.00192 0.00159 0.00341 0.00240 -0.00141 -0.00268 -0.00213 -0.00246 -0.00373 -0.00318 -0.00231 -0.00358 -0.00303 0.00141 0.00250 0.00253 0.00208 0.00317 0.00320 0.00229 0.00337 0.00341 0.00181 0.00222 0.00210 -0.00050 -0.00009 -0.00021 0.00111 0.00152 0.00140 2.97064 2.97460 2.90180 2.09563 2.96502 2.08473 2.09012 2.96522 2.09085 2.08431 2.08365 2.08738 2.92039 2.09710 2.09698 2.09103 2.09037 2.08930 1.54302 2.06988 1.92168 2.07092 1.91770 1.91256 1.55201 2.05240 1.93981 2.05126 1.95128 1.89773 1.55064 1.93871 2.05627 1.95099 2.04997 1.89767 1.54794 2.04787 1.95264 2.04682 1.95335 1.89659 1.96999 1.90818 1.90020 1.91275 1.91244 1.85681 1.93671 1.93598 1.94649 1.87836 1.88200 1.88159 -0.29671 -2.40477 1.67578 -2.42755 1.74758 -0.45506 1.63381 -0.47425 -2.67689 0.29670 -1.67476 2.40355 2.42663 0.45517 -1.74971 -1.63765 2.67408 0.46920 3.04128 -1.10818 0.91365 1.20556 -2.94390 -0.92207 -1.01578 1.11795 3.13978 0.29764 2.39685 -1.67725 2.40670 -1.77728 0.43181 -1.66407 0.43514 2.64423 -0.29724 -2.39739 1.67698 1.66265 -0.43749 -2.64631 -2.40961 1.77343 -0.43539 1.05868 -1.02833 -3.12590 -1.07248 3.12370 1.02612 -3.10379 1.09239 -1.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000089 0.008496 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528240e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 2 3 5 7 4 8 9 4 10 11 12 13 6 14 15 16 17 18 1.5721 1.5742 1.5348 1.1092 1.5693 1.103 1.1061 1.5697 1.1065 1.1028 1.1024 1.1046 1.545 1.1097 1.1098 1.1066 1.1062 1.1056 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 3 3 5 1 1 1 4 4 8 1 1 1 4 4 10 2 2 2 3 3 12 1 1 1 6 6 14 5 5 5 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 5 7 5 7 7 4 8 9 8 9 9 4 10 11 10 11 11 3 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 88.4492 118.6055 110.0474 118.6852 109.9048 109.541 88.8763 117.6531 111.1211 117.5962 111.7459 108.7197 88.7873 111.0754 117.8677 111.7212 117.5375 108.7103 88.7041 117.3703 111.8183 117.3213 111.8836 108.6621 112.803 109.2705 108.9131 109.5813 109.6253 106.4451 110.9554 110.9198 111.4509 107.648 107.863 107.8432 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 3 5 5 5 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 8 9 4 8 9 4 8 9 4 10 11 4 10 11 4 10 11 6 14 15 6 14 15 6 14 15 3 12 13 3 12 13 3 12 13 2 12 13 2 12 13 2 12 13 16 17 18 16 17 18 16 17 -17.0868 -137.9371 95.8473 -139.2389 99.9107 -26.3048 93.5641 -27.2863 -153.5018 17.0828 -95.7817 137.8734 139.1655 26.301 -100.0438 -93.7051 153.4304 27.0856 174.2729 -63.578 52.3222 69.0101 -168.8407 -52.9405 -58.291 63.8581 179.7584 17.1344 137.483 -95.9774 138.0346 -101.6169 24.9228 -95.2116 25.1369 151.6765 -17.1116 -137.5033 95.9388 95.1437 -25.2481 -151.806 -138.1915 101.4167 -25.1412 60.5542 -59.0459 -179.2212 -61.4199 178.9799 58.8046 -177.8975 62.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.555307 0.000000 1.554787 2.191318 0.000000 2.194149 1.546231 1.546043 0.000000 1.526562 2.599121 2.612831 3.359416 0.000000 2.530332 3.945832 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17435 0.81414 0.73041 0.54108 0.86788 0.84014 0.90208 -0.00287 0.02674 0.06662 1.17429 0.81424 0.72878 0.61214 0.85920 0.88599 0.91951 0.12790 0.14301 0.28816 1.17429 0.81425 0.72960 0.60313 0.85589 0.88923 0.91879 0.12928 0.14769 0.29244 1.17428 0.81430 0.72862 0.59685 0.89070 0.84593 0.92730 0.13251 0.08988 0.21819 1.17430 0.81424 0.72831 0.62724 0.87098 0.89688 0.89580 0.07590 0.17894 0.18201 1.17422 0.81434 0.72638 0.67160 0.89373 0.90801 0.91841 0.17271 0.19920 0.22258 0.51977 0.25970 0.52047 0.25553 0.51951 0.24816 0.51927 0.24904 0.52059 0.25268 0.51967 0.26007 0.51953 0.25825 0.51479 0.28075 0.51489 0.28501 0.51506 0.27303 0.51507 0.26311 0.51547 0.26784 -0.0252 -0.0389 -0.0713 0.0850 -40.1623 -39.8582 -38.2187 0.2502 -0.3543 -0.0376 -0.7492 -0.4451 1.1943 0.2502 -0.3543 -0.0376 6.0669 -1.4219 -0.1798 1.3262 -1.1132 -0.7082 2.6583 -0.3713 -0.0841 -0.4105 -674.3357 -201.4477 -95.5813 10.6351 -0.9709 3.8954 -0.9975 8.5098 0.6131 -149.0414 -122.8870 -48.7680 -0.1144 0.2541 1.4784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.572068 0.000000 1.574151 2.194403 0.000000 2.199412 1.569324 1.569731 0.000000 1.534808 2.671597 2.674501 3.558227 0.000000 2.565314 4.021927 3.297571 4.577209 1.545030 0.000000 1.109166 2.212941 2.212935 2.728183 2.173636 2.798069 0.000000 2.301638 1.102995 3.143354 2.298491 3.342018 4.690107 2.510594 0.000000 2.224445 1.106140 2.754821 2.229930 2.776186 4.256612 3.098602 1.795349 0.000000 2.226016 2.754208 1.106549 2.230289 2.779171 3.332906 3.098550 3.830439 2.899809 0.000000 2.305862 3.143745 1.102796 2.298017 3.348040 3.531875 2.512966 3.948923 3.831027 1.795414 0.000000 3.143348 2.295400 2.295196 1.102423 4.318449 5.374913 3.804059 2.998747 2.524458 2.524117 2.996645 0.000000 2.767051 2.229696 2.230880 1.104626 4.273401 5.167021 2.875644 2.528477 3.110117 3.111520 2.529572 1.793006 0.000000 2.170516 2.959322 3.591692 4.184750 1.109662 2.183495 2.527271 3.305651 2.998525 3.802816 4.289300 4.970392 4.815472 0.000000 2.165996 2.871147 2.878364 3.683687 1.109810 2.184174 3.085832 3.699141 2.566886 2.576515 3.710298 4.190017 4.598773 1.777724 0.000000 2.839296 4.355835 3.693731 4.903750 2.198774 1.106596 2.618886 4.838403 4.806625 4.007224 3.720463 5.834183 5.280457 2.544759 3.110018 0.000000 2.826836 4.289602 2.987664 4.470892 2.198017 1.106191 3.152612 5.110502 4.545649 2.852828 3.013646 5.172681 5.069965 3.108987 2.551827 1.786179 0.000000 3.527729 4.860882 4.289268 5.539506 2.204250 1.105561 3.816640 5.506275 4.913675 4.150500 4.574727 6.265074 6.202318 2.534867 2.528485 1.788116 1.787564 0.000000 7.7654077 2.1490562 1.8473145 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1812 LenP2D= 6856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.28D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -235.270013799219 -235.326808408101 -0.056794608882 -235.465058804572 -0.138250396471 -235.465276608749 -0.000217804177 -235.466001841530 -0.000725232781 -235.466006814910 -0.000004973379 -235.466007174288 -0.000000359378 -235.466010762557 -0.000003588269 -235.466010811300 -0.000000048743 -235.466010811033 0.000000000267 -235.466010812051 -0.000000001019 -235.466010812073 -0.000000000022 -235.466010812077 -0.000000000004 -235.466010812 13 2.344166572024e+02 -1.039138644666e+03 3.224867127470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7329542. IVT= 40762 IEndB= 40762 NGot= 939524096 MDV= 933109100 LenX= 933109100 LenY= 933101603 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.89838127e-03 -1.52939254e-02 -2.80609641e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005622381 -0.005960608 0.000193006 0.002624411 -0.007024511 -0.003856817 -0.001966206 0.008760997 -0.002623965 0.011183165 0.002588113 0.003977140 -0.001636241 -0.004445619 -0.001213789 -0.004637457 0.000949842 0.002303774 -0.001905050 -0.000596132 -0.000143613 0.003172129 -0.003627059 -0.004730872 -0.002340449 -0.003875999 0.004909683 -0.003479371 0.002375217 0.005165440 0.001097393 0.005172178 -0.004239933 0.002488961 0.000472106 0.005184078 0.004549162 0.001358681 -0.003097956 -0.000536562 -0.001061345 -0.000786612 0.002163704 0.000926190 0.000635349 -0.001062332 -0.001491032 -0.006607161 0.001909748 0.006255623 0.001156443 -0.006002624 -0.000776642 0.003775807 0.011183165 0.003908663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -235.469333278286 -235.469465180765 -0.000131902478 -235.469464722661 0.000000458104 -235.469465908576 -0.000001185915 -235.469454855454 0.000011053122 -235.469454884764 -0.000000029311 -235.469454884340 0.000000000424 -235.469454886904 -0.000000002564 -235.469454886933 -0.000000000029 -235.469454886935 -0.000000000002 -235.469454887 10 2.341151254690e+02 -1.032989955569e+03 3.195830480945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7328876. IVT= 40762 IEndB= 40762 NGot= 939524096 MDV= 933109100 LenX= 933109100 LenY= 933101603 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -9.890825 -9.884676 -9.883931 -9.882111 -9.882050 -9.876534 -0.756757 -0.678407 -0.586503 -0.578320 -0.522921 -0.476749 -0.421373 -0.403464 -0.381945 -0.346850 -0.334589 -0.328805 -0.309689 -0.288866 -0.281818 -0.260724 -0.249955 -0.244896 0.073546 0.083157 0.102924 0.115618 0.127506 0.130734 0.146378 0.157733 0.167476 0.175689 0.183632 0.194552 0.202552 0.208232 0.229031 0.239758 0.247488 0.265120 0.275425 0.282214 0.289780 0.302351 0.319049 0.329979 0.343445 0.382582 0.389576 0.402114 0.415018 0.434266 0.473211 0.486820 0.507321 0.539958 0.542947 0.562012 0.774155 0.875132 0.917012 0.959316 0.981732 0.992743 1.053457 1.058979 1.088779 1.098758 1.108220 1.129186 1.148597 1.159080 1.211999 1.264918 1.356952 1.485122 22.486077 22.569142 22.601898 22.621154 22.674753 22.705668 15.959231 15.958883 15.958490 15.958308 15.958124 15.957795 1.321083 1.355165 1.378342 1.390991 1.350095 1.158110 0.968276 0.995272 0.912747 1.091811 1.069292 1.013582 1.091718 1.124284 1.194621 1.128533 1.363109 1.399701 1.051724 1.103236 1.020464 1.040297 1.014900 1.061051 1.106117 1.110970 1.169279 0.987305 1.046217 1.138330 1.149453 1.173688 1.035891 1.514841 1.492953 1.078170 1.053917 1.385041 1.328011 1.433420 1.378643 1.646659 1.238303 1.435428 1.446087 1.511213 2.241206 1.924272 2.409705 2.350961 2.470049 1.714101 2.217319 1.783577 2.232435 3.059576 3.027532 3.050509 3.097415 3.073138 2.951990 2.635782 2.509978 2.590978 2.566750 2.550151 2.629738 2.576171 2.570742 2.796903 2.675662 2.826774 57.423631 57.409697 57.398571 57.400420 57.380481 57.362014 2.341151254690D+02 PT641.200S Wed Feb 7 22:13:10 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H 0.039423 -0.553218 -0.554583 -0.418559 -0.444595 -0.701186 0.220535 0.223994 0.232330 0.231685 0.226732 0.220256 0.222214 0.204462 0.200093 0.211906 0.221817 0.216692 0.00000 -9.87653 -0.75676 -0.67841 -0.58650 -0.57832 -0.52292 -0.47675 -0.42137 -0.40346 -0.38195 -0.34685 -0.33459 -0.32880 -0.30969 -0.28887 -0.28182 -0.26072 -0.24996 -0.24490 0.07355 0.08316 0.10292 0.11562 0.12751 0.13073 0.14638 0.15773 0.16748 0.17569 0.18363 0.19455 0.20255 0.20823 0.22903 0.23976 0.24749 0.26512 0.27543 0.28221 0.28978 0.30235 0.31905 0.32998 0.34345 0.38258 0.38958 0.40211 0.41502 0.43427 0.47321 0.48682 0.50732 0.53996 0.54295 0.56201 0.77415 0.87513 0.91701 0.95932 0.98173 0.99274 1.05346 1.05898 1.08878 1.09876 1.10822 1.12919 1.14860 1.15908 1.21200 1.26492 1.35695 1.48512 22.48608 22.56914 22.60190 22.62115 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17440 0.81415 0.72929 0.55400 0.85820 0.83176 0.89961 0.00445 0.03815 0.10857 1.17434 0.81424 0.72689 0.63928 0.84479 0.87805 0.91510 0.11343 0.15470 0.23602 1.17435 0.81427 0.72762 0.63204 0.83884 0.88596 0.91197 0.10493 0.18076 0.22636 1.17434 0.81430 0.72752 0.61761 0.87794 0.83486 0.92350 0.13235 0.09600 0.23421 1.17432 0.81425 0.72752 0.62122 0.86205 0.89031 0.89984 0.07661 0.16133 0.19518 1.17426 0.81437 0.72509 0.68320 0.88937 0.89783 0.91204 0.17830 0.19575 0.22237 0.51705 0.26769 0.51743 0.25901 0.51340 0.27782 0.51318 0.27851 0.51756 0.25625 0.51702 0.26356 0.51439 0.27601 0.51352 0.28569 0.51388 0.28799 0.51100 0.28073 0.51152 0.26590 0.51127 0.27525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.012586 -0.496856 -0.497092 -0.432619 -0.422628 -0.692601 0.215262 0.223565 0.208779 0.208311 0.226189 0.219422 0.209600 0.200796 0.198125 0.208270 0.222580 0.213481 0.00000 -3.24823540e-02 -2.17898837e-02 -2.43460152e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0826 -0.0554 -0.0619 0.1171 -40.3215 -39.9602 -38.2982 0.2138 -0.1648 0.0652 -0.7949 -0.4336 1.2284 0.2138 -0.1648 0.0652 4.6484 -1.1636 -0.7452 1.1701 -1.2368 0.0079 2.7661 -0.3084 -0.9537 -0.1270 -708.5966 -205.2076 -88.6527 9.8961 -1.5950 1.5034 2.0144 3.8018 1.2461 -156.2279 -128.0114 -48.8272 1.3629 -0.9406 1.0505 0 -235.4694549 8.793E-9 1.433E-4 -0.5909602,-0.3223484,0.9133086,0.1589895,-0.1225242,0.0485078 C01 [X(C6H12)] -0.0324824 -0.0217899 -0.024346 @ 0.000242276 -0.000113256 -0.000220163 -0.000022007 0.000417429 0.000349643 0.000283910 -0.000420322 0.000236811 -0.000214182 0.000012076 -0.000337067 -0.000016333 -0.000067432 -0.000002802 -0.000160134 -0.000035921 0.000098400 0.000054908 0.000121221 0.000101130 0.000046808 -0.000004806 -0.000135877 -0.000023341 0.000004502 -0.000045580 -0.000048105 -0.000042197 -0.000063617 0.000059424 0.000024917 -0.000136635 0.000046294 0.000030620 0.000132318 0.000032325 0.000044484 0.000021462 -0.000054694 -0.000075107 0.000114608 -0.000057376 -0.000020929 -0.000111703 -0.000027360 0.000016762 0.000067384 -0.000045318 -0.000010744 -0.000021162 -0.000097097 0.000118705 -0.000047153 72.0642 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000252322 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15118.inp" -scrdir="/scratch/" chk=000252322-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000418 0.000144 0.007792 0.003115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.624457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.8223370159 84 192 84 24 24 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.572068 0.000000 1.574151 2.194404 0.000000 2.199412 1.569323 1.569731 0.000000 1.534808 2.671597 2.674501 3.558227 0.000000 2.565313 4.021927 3.297571 4.577208 1.545030 0.000000 1.109165 2.212940 2.212935 2.728182 2.173636 2.798069 0.000000 2.301637 1.102995 3.143354 2.298491 3.342018 4.690107 2.510593 0.000000 2.224444 1.106139 2.754821 2.229929 2.776187 4.256612 3.098601 1.795349 0.000000 2.226015 2.754207 1.106549 2.230288 2.779171 3.332906 3.098549 3.830438 2.899809 0.000000 2.305862 3.143745 1.102795 2.298017 3.348040 3.531875 2.512966 3.948922 3.831026 1.795414 0.000000 3.143348 2.295400 2.295196 1.102422 4.318449 5.374913 3.804058 2.998746 2.524457 2.524117 2.996644 0.000000 2.767051 2.229697 2.230880 1.104627 4.273402 5.167021 2.875644 2.528477 3.110116 3.111520 2.529571 1.793005 0.000000 2.170516 2.959322 3.591692 4.184749 1.109662 2.183496 2.527270 3.305650 2.998525 3.802815 4.289301 4.970391 4.815472 0.000000 2.165997 2.871147 2.878364 3.683687 1.109811 2.184175 3.085832 3.699141 2.566886 2.576515 3.710299 4.190017 4.598773 1.777724 0.000000 2.839296 4.355835 3.693731 4.903750 2.198774 1.106595 2.618886 4.838403 4.806625 4.007224 3.720464 5.834182 5.280457 2.544759 3.110019 0.000000 2.826836 4.289602 2.987664 4.470891 2.198017 1.106192 3.152612 5.110502 4.545648 2.852828 3.013646 5.172680 5.069964 3.108987 2.551828 1.786179 0.000000 3.527728 4.860882 4.289267 5.539505 2.204250 1.105561 3.816640 5.506274 4.913675 4.150500 4.574727 6.265073 6.202317 2.534867 2.528485 1.788116 1.787565 0.000000 C6H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,2,3,1/E:(4,5)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 7.7654073 2.1490564 1.8473147 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= 1830 NPrTT= 8940 LenC2= 1812 LenP2D= 6856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.28D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -235.287178228072 -235.340836565979 -0.053658337907 -235.468600234625 -0.127763668646 -235.468730111428 -0.000129876803 -235.469438619406 -0.000708507979 -235.469443350835 -0.000004731429 -235.469443704299 -0.000000353464 -235.469460894863 -0.000017190563 -235.469460922025 -0.000000027163 -235.469460921712 0.000000000313 -235.469460923581 -0.000000001869 -235.469460923621 -0.000000000040 -235.469460923623 -0.000000000003 -235.469460924 13 2.341151020465e+02 -1.032989953082e+03 3.195830530956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7329020. IVT= 40906 IEndB= 40906 NGot= 939524096 MDV= 933108956 LenX= 933108956 LenY= 933101459 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= 3570 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7327128. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.53D-15 1.75D-09 XBig12= 5.34D+01 1.87D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.53D-15 1.75D-09 XBig12= 1.30D+00 2.71D-01. 54 vectors produced by pass 2 Test12= 2.53D-15 1.75D-09 XBig12= 1.92D-03 5.88D-03. 53 vectors produced by pass 3 Test12= 2.53D-15 1.75D-09 XBig12= 2.56D-07 5.86D-05. 13 vectors produced by pass 4 Test12= 2.53D-15 1.75D-09 XBig12= 1.02D-11 4.03D-07. 3 vectors produced by pass 5 Test12= 2.53D-15 1.75D-09 XBig12= 6.45D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 231 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.235 0.160 61.331 0.225 -0.070 54.776 97.365 -0.396 95.354 0.517 -0.548 91.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT270.300S Wed Feb 7 22:14:25 2018 -9.89083 -9.88468 -9.88393 -9.88211 -9.88205 -9.87653 -0.75676 -0.67841 -0.58650 -0.57832 -0.52292 -0.47675 -0.42137 -0.40347 -0.38195 -0.34685 -0.33459 -0.32880 -0.30969 -0.28887 -0.28182 -0.26072 -0.24995 -0.24490 0.07354 0.08315 0.10292 0.11562 0.12750 0.13073 0.14638 0.15773 0.16747 0.17569 0.18363 0.19455 0.20255 0.20823 0.22903 0.23976 0.24749 0.26512 0.27542 0.28221 0.28978 0.30235 0.31905 0.32998 0.34344 0.38258 0.38957 0.40211 0.41502 0.43426 0.47321 0.48682 0.50732 0.53996 0.54295 0.56201 0.77415 0.87513 0.91701 0.95932 0.98173 0.99274 1.05346 1.05898 1.08878 1.09876 1.10822 1.12918 1.14860 1.15908 1.21200 1.26492 1.35694 1.48512 22.48608 22.56914 22.60190 22.62115 22.67475 22.70567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.012600 -0.496872 -0.497072 -0.432607 -0.422673 -0.692604 0.215258 0.223570 0.208785 0.208315 0.226185 0.219420 0.209596 0.200809 0.198140 0.208275 0.222588 0.213486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.202658 -0.064517 -0.062573 -0.003591 -0.023723 -0.048255 0.00000 3.20677723e-02 -2.14917380e-02 2.51917832e-02 7.22345395e+01 1.60105917e-01 6.13305299e+01 2.24746119e-01 -6.96047591e-02 5.47759414e+01 -15.3470 -13.7020 -0.0008 -0.0007 -0.0003 9.2518 100.0986 124.8264 195.0789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.9703 124.7810 195.0698 240.7224 392.0451 397.3886 607.6961 739.1820 776.1836 783.0398 867.6511 919.6586 930.3421 946.7192 969.2984 982.0398 1014.2296 1096.1069 1124.6249 1170.6409 1174.1018 1206.9449 1216.2051 1235.7459 1239.7866 1246.8178 1268.9025 1306.2659 1347.3366 1387.6823 1452.2255 1458.6157 1465.3694 1477.9442 1479.0397 1484.8265 2958.4293 2972.3175 2977.7672 2997.9613 3001.4914 3012.5618 3015.7203 3067.0797 3069.5895 3070.9104 3072.9970 3095.6394 2.2585 1.8120 1.7048 1.2896 2.1133 2.3779 2.0834 1.4435 1.2034 1.1688 2.1423 1.7790 1.9858 2.1969 1.1219 1.6631 2.9434 2.1941 1.8876 1.6687 1.6028 1.3800 1.1417 1.3435 1.4651 1.3504 1.2658 1.3722 1.6796 1.2128 1.0870 1.0836 1.0755 1.0696 1.0973 1.0624 1.0596 1.0361 1.0846 1.0591 1.0592 1.0994 1.0646 1.1012 1.1040 1.1001 1.1055 1.1069 0.0133 0.0166 0.0382 0.0440 0.1914 0.2212 0.4533 0.4647 0.4271 0.4222 0.9502 0.8865 1.0127 1.1601 0.6210 0.9450 1.7839 1.5531 1.4066 1.3473 1.3018 1.1844 0.9950 1.2088 1.3268 1.2369 1.2008 1.3795 1.7964 1.3760 1.3507 1.3583 1.3606 1.3765 1.4142 1.3801 5.4639 5.3930 5.6663 5.6085 5.6220 5.8785 5.7047 6.1034 6.1291 6.1126 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