Gaussian 09 GINC-KIMIK2025 CBGUSER 000270007 EM64L-G09RevD.01 17-Mar-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 152.11239999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6858.inp" -scrdir="/scratch/" chk=000270007.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 000270007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 2 5 12 4 4 12 7 8 9 10 11 9 13 10 14 15 16 17 18 19 20 1.3792 1.4401 1.4178 1.3014 1.3561 1.3595 1.4056 1.4065 1.4053 1.4055 1.4915 1.3944 1.0886 1.3933 1.0944 1.0903 1.0908 1.0993 1.0989 1.1017 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 2 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 17 17 18 1 1 3 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 5 12 12 4 12 3 7 8 8 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 17 18 19 18 19 19 3 20 20 123.933 106.548 129.519 107.7475 107.0047 111.9438 119.5307 119.6933 120.776 119.291 120.3383 120.3664 119.197 121.2284 119.5745 119.2322 120.4416 120.3262 120.7585 119.8667 119.3748 120.7452 119.9175 119.3373 112.5086 112.5796 110.7748 106.7555 106.8963 106.977 106.7559 125.9408 127.3032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 2 2 12 12 2 2 5 5 1 12 4 4 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 13 13 5 5 14 14 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 5 5 5 5 12 12 12 12 4 4 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 4 4 7 8 7 8 3 20 3 20 3 2 1 20 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 17 18 19 17 18 19 6 15 6 15 6 16 6 16 -179.9794 0.0215 179.922 -0.0671 -0.0791 179.9318 -0.0291 179.9941 179.9719 -0.0049 -0.0059 -0.0129 0.0256 -179.998 -179.9551 0.0523 0.0339 -179.9587 179.9503 -0.05 -0.0386 179.9611 -0.0982 179.8717 -179.3463 0.6237 0.0934 -179.8736 179.3412 -0.6257 -150.8582 -30.1753 89.5585 29.9019 150.5848 -89.6814 0.0353 -179.9348 -179.972 0.0579 -0.0257 179.9414 179.9746 -0.0583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3659 LenP2D= 13077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.39D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.01157 0.01374 0.01549 0.01703 0.01764 0.02010 0.02055 0.02063 0.02065 0.02091 0.02092 0.02110 0.02119 0.04742 0.07158 0.07296 0.11206 0.15709 0.16000 0.16000 0.16000 0.16001 0.16040 0.16131 0.18588 0.22080 0.23004 0.23999 0.24773 0.25018 0.25278 0.31110 0.32583 0.33568 0.33782 0.34152 0.34337 0.34742 0.34859 0.35329 0.35485 0.36306 0.38911 0.41238 0.41629 0.43659 0.44872 0.45503 0.45941 0.47245 0.50667 0.52464 0.64527 RFO step: Lambda=-8.37452694D-06. 1 2 3 0.00137316 0.00000338 0.00000000 0.00000420 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.68340 2.71290 2.59908 2.53871 2.68093 2.55944 2.67259 2.67215 2.67996 2.68182 2.86736 2.66371 2.06878 2.66083 2.06524 2.07095 2.07095 2.08540 2.08551 2.09214 2.04850 2.10845 1.88166 2.29308 1.84945 1.84440 1.93124 2.10152 2.08330 2.09837 2.05668 2.11277 2.11359 2.08604 2.11452 2.08262 2.08303 2.08446 2.11569 2.11913 2.08543 2.07863 2.12311 2.08387 2.07621 1.94711 1.94860 1.93538 1.88583 1.87132 1.87204 1.91801 2.19336 2.17180 3.13878 -0.00430 3.13601 -0.00222 -0.00370 3.14126 0.00643 -3.14094 -3.13686 -0.00105 0.00075 0.00309 -0.00582 3.14146 -3.13941 -0.00230 -0.00121 3.13591 3.13936 0.00150 0.00112 -3.13674 0.00601 -3.13486 -3.11713 0.02519 -0.00611 3.13500 3.11702 -0.02506 -2.63156 -0.51945 1.56704 0.52909 2.64120 -1.55550 -0.00246 3.13841 -3.13966 0.00121 0.00263 -3.13848 3.14043 -0.00068 -0.00026 -0.00039 0.00010 -0.00073 0.00000 -0.00060 0.00008 0.00025 0.00035 0.00024 0.00000 0.00009 0.00016 0.00021 -0.00003 0.00012 0.00012 0.00018 0.00018 0.00017 0.00004 -0.00026 0.00023 0.00003 -0.00079 -0.00084 0.00113 -0.00004 -0.00006 0.00010 -0.00003 0.00001 0.00001 -0.00006 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00006 -0.00001 -0.00005 -0.00005 0.00002 0.00002 -0.00009 -0.00007 0.00005 0.00008 0.00002 0.00001 0.00028 -0.00019 -0.00009 0.00012 0.00023 0.00007 0.00006 -0.00007 -0.00008 -0.00038 -0.00005 -0.00025 0.00007 -0.00001 -0.00022 0.00036 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00006 -0.00007 0.00056 0.00060 -0.00033 -0.00016 -0.00019 -0.00028 -0.00021 -0.00014 -0.00024 -0.00012 -0.00034 0.00005 -0.00009 -0.00009 -0.00017 -0.00018 -0.00020 0.00002 -0.00088 0.00123 -0.00035 -0.00145 -0.00023 0.00080 -0.00014 0.00005 0.00008 0.00010 -0.00006 -0.00004 -0.00002 0.00009 -0.00007 -0.00010 0.00004 0.00006 -0.00009 0.00008 0.00001 0.00002 0.00006 -0.00008 0.00000 -0.00002 -0.00027 0.00008 0.00012 0.00011 -0.00035 0.00053 -0.00018 0.00213 0.00407 0.00154 0.00117 -0.00092 -0.00129 -0.00591 -0.00105 -0.00369 0.00118 -0.00089 -0.00264 0.00522 0.00042 -0.00045 -0.00024 -0.00007 0.00013 0.00045 0.00024 0.00008 -0.00013 -0.00021 -0.00012 -0.00031 -0.00022 0.00021 0.00012 0.00031 0.00022 -0.00023 -0.00015 -0.00020 -0.00034 -0.00026 -0.00031 0.00014 0.00006 -0.00006 -0.00015 -0.00015 -0.00006 0.00006 0.00015 0.00102 -0.00047 -0.00007 -0.00293 0.00050 -0.00005 0.00025 0.00045 0.00061 0.00043 0.00002 0.00034 0.00033 0.00056 -0.00010 0.00022 0.00023 0.00042 0.00042 0.00044 0.00002 0.00070 -0.00184 0.00114 0.00042 -0.00231 0.00170 -0.00011 0.00001 0.00010 -0.00002 0.00010 -0.00007 -0.00012 -0.00019 0.00031 0.00006 0.00007 -0.00014 0.00013 0.00000 -0.00013 -0.00015 -0.00001 0.00016 -0.00017 -0.00009 0.00048 -0.00003 -0.00012 -0.00007 0.00203 -0.00090 -0.00112 0.00017 0.00046 -0.00075 -0.00046 -0.00112 -0.00082 -0.00126 -0.00006 -0.00092 0.00027 0.00047 -0.00123 0.00150 0.00033 0.00044 0.00017 0.00014 -0.00013 -0.00043 -0.00010 -0.00014 0.00020 0.00039 0.00021 0.00052 0.00034 -0.00039 -0.00025 -0.00052 -0.00038 0.00207 0.00185 0.00201 0.00221 0.00198 0.00215 -0.00027 -0.00009 -0.00001 0.00017 0.00027 0.00013 -0.00007 -0.00021 0.00126 -0.00054 -0.00014 -0.00237 0.00109 -0.00038 0.00009 0.00026 0.00033 0.00022 -0.00012 0.00010 0.00022 0.00022 -0.00005 0.00013 0.00014 0.00025 0.00025 0.00024 0.00004 -0.00017 -0.00061 0.00078 -0.00102 -0.00254 0.00250 -0.00025 0.00006 0.00019 0.00008 0.00003 -0.00011 -0.00014 -0.00010 0.00024 -0.00004 0.00012 -0.00008 0.00004 0.00008 -0.00012 -0.00013 0.00005 0.00008 -0.00017 -0.00012 0.00022 0.00005 0.00000 0.00004 0.00169 -0.00037 -0.00130 0.00230 0.00453 0.00079 0.00071 -0.00204 -0.00211 -0.00717 -0.00110 -0.00462 0.00145 -0.00042 -0.00386 0.00673 0.00076 -0.00001 -0.00007 0.00006 0.00000 0.00002 0.00015 -0.00006 0.00007 0.00019 0.00009 0.00022 0.00012 -0.00018 -0.00013 -0.00021 -0.00016 0.00184 0.00169 0.00181 0.00187 0.00172 0.00184 -0.00013 -0.00003 -0.00007 0.00002 0.00012 0.00007 -0.00001 -0.00007 2.68466 2.71236 2.59894 2.53634 2.68202 2.55906 2.67269 2.67241 2.68029 2.68204 2.86724 2.66381 2.06900 2.66105 2.06519 2.07108 2.07110 2.08565 2.08576 2.09238 2.04854 2.10827 1.88105 2.29386 1.84843 1.84186 1.93374 2.10127 2.08336 2.09856 2.05675 2.11280 2.11348 2.08590 2.11442 2.08286 2.08299 2.08457 2.11561 2.11918 2.08550 2.07851 2.12298 2.08392 2.07629 1.94693 1.94849 1.93559 1.88588 1.87132 1.87207 1.91969 2.19299 2.17051 3.14108 0.00023 3.13680 -0.00151 -0.00574 3.13914 -0.00073 3.14115 -3.14148 0.00040 0.00033 -0.00077 0.00091 -3.14097 -3.13942 -0.00237 -0.00114 3.13591 3.13938 0.00164 0.00107 -3.13667 0.00620 -3.13477 -3.11691 0.02531 -0.00629 3.13487 3.11681 -0.02521 -2.62972 -0.51775 1.56885 0.53096 2.64293 -1.55366 -0.00259 3.13837 -3.13973 0.00124 0.00275 -3.13841 3.14042 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001132 0.000226 0.008181 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.603383e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 2 5 12 4 4 12 7 8 9 10 11 9 13 10 14 15 16 17 18 19 20 1.42 1.4356 1.3754 1.3434 1.4187 1.3544 1.4143 1.414 1.4182 1.4192 1.5173 1.4096 1.0948 1.408 1.0929 1.0959 1.0959 1.1035 1.1036 1.1071 1.084 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 2 2 5 1 4 2 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 17 17 18 1 1 3 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 5 12 12 4 12 3 7 8 8 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 17 18 19 18 19 19 3 20 20 120.805 107.8112 131.3837 105.9657 105.6763 110.6517 120.408 119.3641 120.2276 117.8388 121.0526 121.1 119.5214 121.1528 119.3253 119.3486 119.4307 121.2204 121.4174 119.4861 119.0966 121.6454 119.3967 118.9579 111.561 111.6468 110.8888 108.0502 107.2186 107.2597 109.8938 125.6702 124.4351 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 5 12 2 2 12 12 2 2 5 5 1 12 4 4 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 13 13 5 5 14 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 5 5 5 5 12 12 12 12 4 4 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 4 4 7 8 7 8 3 20 3 20 3 2 1 20 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 17 18 19 17 18 19 6 15 6 15 6 16 6 179.8391 -0.2462 179.68 -0.1275 -0.2118 179.9807 0.3685 180.0377 -179.7291 -0.0599 0.0429 0.1771 -0.3335 -180.0076 -179.8748 -0.1316 -0.0691 179.6742 179.8722 0.0857 0.0644 -179.7221 0.3444 -179.6141 -178.5982 1.4433 -0.3499 179.6223 178.5921 -1.4356 -150.7773 -29.7622 89.7846 30.3147 151.3298 -89.1234 -0.1412 179.8175 -179.8892 0.0695 0.1508 -179.8216 179.9334 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.11239999999998 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.379211 0.000000 2.229270 2.202636 0.000000 2.165661 1.301391 1.356091 0.000000 1.440065 2.488663 3.640377 3.546959 0.000000 4.238856 5.138500 6.419510 6.307562 2.798793 0.000000 2.458606 3.745680 4.338406 4.611075 1.405571 2.433807 0.000000 2.461461 2.907740 4.650656 4.179768 1.406527 2.432905 2.444814 0.000000 3.730546 4.902121 5.719701 5.895243 2.414951 1.405311 1.394362 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128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15935 0.83077 0.84748 0.73914 0.99847 0.95294 1.09118 0.13785 0.08676 0.41488 1.16023 0.82973 0.93465 0.83799 0.86557 1.02978 0.89840 0.01756 0.19354 0.27051 1.16007 0.82992 0.91963 0.79279 1.09590 0.88523 0.85881 0.23931 0.02652 0.28962 1.16021 0.82977 0.93840 0.81157 0.99970 0.94103 0.86302 0.15246 0.11847 0.27297 1.17434 0.81413 0.76559 0.28558 0.77968 0.96649 0.84738 -0.08913 -0.21786 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-98.1760 0.0812 -2.7460 -3.7927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.419994 0.000000 2.234682 2.271966 0.000000 2.206949 1.343426 1.418686 0.000000 1.435603 2.483001 3.644697 3.570452 0.000000 4.281351 5.149312 6.474995 6.364387 2.845781 0.000000 2.473148 3.773220 4.374743 4.673325 1.414276 2.466207 0.000000 2.459943 2.856224 4.647939 4.170099 1.414039 2.468481 2.452197 0.000000 3.756949 4.922601 5.768481 5.959057 2.439609 1.418175 1.409575 2.820724 0.000000 3.745451 4.264258 5.974072 5.574261 2.435941 1.419156 2.816157 1.408048 2.430010 0.000000 5.798468 6.631767 7.988402 7.868903 4.362925 1.517340 3.857596 3.859030 2.556071 2.557513 0.000000 1.375376 2.258946 1.354399 2.210302 2.561891 5.296792 3.066462 3.789201 4.473192 4.989479 6.792318 0.000000 2.723964 4.138908 4.141052 4.766229 2.191024 3.448949 1.094754 3.450984 2.167244 3.910775 4.722596 2.787807 0.000000 2.671827 2.478238 4.608201 3.813920 2.170852 3.461918 3.437630 1.092880 3.913540 2.184544 4.740850 4.042887 4.350006 0.000000 4.635754 5.892324 6.481524 6.838651 3.428524 2.177657 2.165704 3.916587 1.095900 3.427110 2.762164 5.140220 2.478670 5.009365 0.000000 4.620284 4.892435 6.807270 6.234012 3.424651 2.177570 3.912024 2.162827 3.426355 1.095901 2.762540 5.929387 5.006662 2.505239 4.338048 0.000000 6.292877 6.954370 8.516124 8.245011 4.883096 2.179642 4.613922 4.114619 3.428092 2.725925 1.103548 7.396101 5.554563 4.826901 3.754448 2.523740 0.000000 6.298647 7.267642 8.411906 8.441130 4.885306 2.180756 4.114288 4.618361 2.723739 3.431973 1.103607 7.149894 4.803350 5.572920 2.520440 3.758057 1.786194 0.000000 6.265091 7.081072 8.430045 8.309675 4.856735 2.173926 4.350219 4.348105 3.086296 3.082982 1.107113 7.243039 5.173317 5.186779 3.199723 3.192012 1.779562 1.780079 0.000000 2.192156 3.308623 2.161007 3.260885 2.963085 5.379623 2.948710 4.340708 4.320034 5.356668 6.805317 1.084021 2.298445 4.804034 4.775297 6.381578 7.521620 7.015047 7.243610 0.000000 3.4664185 0.4841673 0.4259792 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3655 LenP2D= 13046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -527.709406331050 -527.694411563733 0.014994767317 -527.843178067022 -0.148766503289 -527.832480946974 0.010697120048 -527.889301214806 -0.056820267832 -527.893512066556 -0.004210851750 -527.893862711684 -0.000350645127 -527.893893747561 -0.000031035877 -527.893898645468 -0.000004897907 -527.893838555993 0.000060089475 -527.893838598612 -0.000000042618 -527.893838733971 -0.000000135360 -527.893838795649 -0.000000061678 -527.893838808422 -0.000000012773 -527.893838809012 -0.000000000590 -527.893838809151 -0.000000000139 -527.893838809153 -0.000000000003 -527.893838809 17 5.259239399917e+02 -2.489312473709e+03 8.047601031446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74670626e+00 9.59023656e-01 -2.35175919e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004683247 0.041072241 0.000015686 -0.037165147 -0.037262079 0.000157230 0.001374207 0.046196945 -0.000107734 0.036177951 -0.025284535 -0.000061754 0.013573666 -0.003718456 -0.000088558 -0.005735223 -0.000084087 0.001721694 0.006503204 0.002963897 -0.000523697 0.010649994 -0.008491691 -0.000521464 -0.002210903 0.004104480 0.000115128 -0.002428179 -0.003106879 0.000064173 -0.014163802 -0.000246706 0.000021346 -0.008980136 -0.025751026 0.000129368 0.001975286 0.003334889 0.000102931 0.001935989 0.001994557 0.000105657 -0.002253002 0.002772797 0.000310291 -0.001966665 -0.002432107 0.000307575 -0.000063903 -0.003484241 0.000849925 -0.000298295 0.003708862 0.000915201 -0.002176239 0.000017744 -0.003512159 0.000567950 0.003695393 -0.000000839 0.046196945 0.012987023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.901855107243 -527.901915592882 -0.000060485640 -527.901907866150 0.000007726732 -527.901918384054 -0.000010517904 -527.901918464160 -0.000000080106 -527.901918612151 -0.000000147991 -527.901918615426 -0.000000003275 -527.901918615754 -0.000000000328 -527.901918615846 -0.000000000092 -527.901918615848 -0.000000000002 -527.901918616 10 5.254978835969e+02 -2.478592146089e+03 7.997114526169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -14.118172 -14.080007 -14.066784 -14.041493 -9.992213 -9.983307 -9.940728 -9.939776 -9.931186 -9.931161 -9.928314 -9.910224 -1.052706 -0.892087 -0.828414 -0.803112 -0.730134 -0.705376 -0.661063 -0.621434 -0.601415 -0.565769 -0.555741 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22.682188 22.754906 31.297641 31.432829 31.461222 31.485329 22.043255 22.046956 22.047352 22.046752 15.953785 15.956348 15.956528 15.954664 15.953571 15.955575 15.954802 15.956000 1.902878 2.096339 2.195806 1.586899 1.680475 1.609269 1.620599 1.770437 1.801778 1.611306 1.650138 1.279132 1.496976 1.317421 1.357468 1.379057 1.355589 1.190386 0.931598 1.166193 1.173293 1.494913 1.525164 1.716136 1.466280 1.607073 2.232637 1.147394 2.149432 1.411289 1.847967 1.430005 2.077869 1.825865 1.894693 1.695507 1.714011 1.494611 1.690660 1.719477 1.108583 1.969116 1.372463 1.368253 1.254384 1.428102 1.173231 1.533415 1.733432 1.826440 1.323687 1.384211 1.127518 1.836269 1.465487 1.613775 1.450443 1.675665 1.642835 1.670064 1.570327 2.001431 2.102664 1.612538 1.961325 1.824861 2.006361 1.729509 2.133295 1.810968 2.241795 2.583301 2.468911 2.018869 1.848222 1.826889 2.342438 1.976745 2.030373 1.980294 2.180392 2.104091 3.375881 2.424739 2.049576 1.891738 2.369867 2.255049 2.056509 2.321025 2.240475 2.586544 2.988590 2.699649 2.887024 2.706600 2.876454 2.868847 2.922694 2.973414 2.661694 2.622799 2.717050 3.367368 2.855288 2.685528 2.633261 3.130393 3.541554 4.043391 3.744117 3.022588 57.410254 57.400919 57.413201 57.408013 57.401249 57.383360 57.397339 57.382537 80.110971 80.060483 80.084686 80.035124 5.254978835969D+02 PT551.200S 2018-03-17T15:47:25.000+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 N N N N C C C C C C C C H H H H H H H H -0.258805 -0.037948 -0.097808 -0.087585 0.471232 0.479143 -0.344254 -0.356916 -0.396937 -0.374501 -0.815586 -0.172355 0.229956 0.287225 0.244079 0.246889 0.232155 0.230315 0.243077 0.278622 0.00000 -9.98331 -9.94073 -9.93978 -9.93119 -9.93116 -9.92831 -9.91022 -1.05271 -0.89209 -0.82841 -0.80311 -0.73013 -0.70538 -0.66106 -0.62143 -0.60141 -0.56577 -0.55574 -0.52421 -0.45831 -0.45027 -0.44486 -0.43754 -0.41096 -0.40184 -0.39232 -0.36104 -0.35441 -0.34097 -0.33041 -0.31540 -0.30394 -0.28257 -0.25877 -0.25325 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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 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 -14.11817 -14.08001 -14.06678 -14.04149 -9.99221 -9.98331 -9.94073 -9.93978 -9.93119 -9.93116 -9.92831 -9.91022 -1.05271 -0.89209 -0.82841 -0.80311 -0.73013 -0.70538 -0.66106 -0.62143 -0.60141 -0.56577 -0.55574 -0.52421 -0.45831 -0.45027 -0.44486 -0.43754 -0.41096 -0.40184 -0.39232 -0.36104 -0.35441 -0.34097 -0.33041 -0.31540 -0.30394 -0.28257 -0.25877 -0.25325 -0.24350 -0.23107 -0.09689 -0.06674 -0.04722 -0.02824 0.04644 0.07184 0.07760 0.08138 0.09444 0.10683 0.12099 0.12647 0.13321 0.14367 0.15060 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15934 0.83078 0.84808 0.73006 1.00175 0.95159 1.09375 0.13509 0.07964 0.41112 1.16040 0.82960 0.94460 0.86936 0.85936 0.97982 0.89358 0.02670 0.19055 0.28692 1.16019 0.82983 0.92508 0.81859 1.08176 0.85995 0.85755 0.23703 0.04163 0.29664 1.16042 0.82962 0.94870 0.85663 0.96947 0.91528 0.84352 0.14944 0.13364 0.28560 1.17434 0.81415 0.76477 0.29637 0.78075 0.96385 0.84407 -0.09419 -0.21047 0.20552 1.17444 0.81405 0.76085 0.38999 0.90657 0.91459 0.74504 -0.12099 -0.24168 0.20545 1.17434 0.81410 0.75072 0.53418 0.92728 0.91937 0.78065 0.09343 0.09882 0.25002 1.17436 0.81407 0.75314 0.55529 0.93312 0.93198 0.75811 0.07205 0.13789 0.22414 1.17439 0.81405 0.75223 0.55929 0.91514 0.93364 0.76252 0.09596 0.13184 0.24172 1.17440 0.81404 0.75212 0.56125 0.91873 0.93411 0.75794 0.08275 0.12438 0.24394 1.17419 0.81434 0.72349 0.73165 0.86753 0.93907 0.92835 0.13907 0.25171 0.23134 1.17436 0.81433 0.78746 0.39900 0.83917 0.93775 0.82235 0.09333 0.09130 0.20525 0.51549 0.25664 0.50909 0.20141 0.51510 0.24620 0.51483 0.24422 0.50943 0.25980 0.50965 0.26172 0.50590 0.25187 0.50682 0.21523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N C C C C C C C C H H H H H H H H -0.241194 -0.040901 -0.108232 -0.092302 0.460840 0.451695 -0.342905 -0.354143 -0.380787 -0.363662 -0.800732 -0.164285 0.227865 0.289505 0.238698 0.240957 0.230775 0.228629 0.242230 0.277950 0.00000 -2.68964866e+00 9.67806697e-01 -1.56247160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8364 2.4599 -0.0397 7.2656 -84.1586 -63.7103 -72.4110 5.1904 0.3492 0.0126 -10.7320 9.7164 1.0156 5.1904 0.3492 0.0126 -136.4154 10.4660 -1.1928 -9.3810 6.2219 -0.4439 10.9099 -1.8930 0.8191 -0.0077 -3145.6132 -416.7554 -81.1178 4.4139 9.0053 29.3647 -0.1499 7.7537 -0.0382 -550.9874 -486.1894 -99.6239 0.3039 -2.6998 -1.1931 0 -527.9019186 7.602E-9 3.412E-4 -7.978969,7.2238792,0.7550898,3.8589706,0.2596129,0.0093965 C01 [X(C8H8N4)] -2.6896487 0.9678067 -0.0156247 @ 0.000009846 0.000115244 0.000590526 0.000361423 -0.000561623 -0.000327656 0.000349476 0.000587927 0.000636054 -0.001641529 0.000611222 -0.000139946 0.000426004 0.000039782 0.000103304 -0.000320045 -0.000079324 0.000049376 0.000031943 0.000060778 -0.000002860 0.000144623 -0.000272819 -0.000028168 0.000162546 0.000078275 0.000015094 -0.000038822 -0.000112998 -0.000024215 0.000081290 0.000003600 -0.000056799 0.000585211 -0.000680629 -0.000822495 0.000086389 0.000137753 -0.000001796 0.000004540 0.000035683 0.000006592 -0.000045280 0.000116076 0.000013980 -0.000055726 -0.000105038 0.000012083 0.000001488 -0.000172049 0.000081922 -0.000014178 0.000183520 0.000060536 -0.000071725 -0.000015842 -0.000150002 -0.000057474 0.000030462 -0.000015531 152.11239999999998 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000270007 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14590.inp" -scrdir="/scratch/" chk=000270007-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 000270007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001641 0.000341 0.142166 0.034554 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.916482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.4808714574 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.419995 0.000000 2.234682 2.271967 0.000000 2.206949 1.343425 1.418686 0.000000 1.435603 2.483002 3.644697 3.570452 0.000000 4.281351 5.149313 6.474995 6.364388 2.845782 0.000000 2.473149 3.773220 4.374744 4.673325 1.414276 2.466207 0.000000 2.459943 2.856224 4.647940 4.170099 1.414040 2.468482 2.452197 0.000000 3.756950 4.922602 5.768482 5.959057 2.439609 1.418175 1.409575 2.820724 0.000000 3.745452 4.264258 5.974073 5.574261 2.435941 1.419157 2.816157 1.408048 2.430010 0.000000 5.798468 6.631767 7.988403 7.868903 4.362925 1.517340 3.857595 3.859029 2.556071 2.557513 0.000000 1.375376 2.258946 1.354399 2.210301 2.561890 5.296792 3.066462 3.789201 4.473192 4.989479 6.792317 0.000000 2.723963 4.138908 4.141052 4.766228 2.191024 3.448950 1.094754 3.450983 2.167244 3.910775 4.722596 2.787806 0.000000 2.671827 2.478238 4.608201 3.813920 2.170852 3.461919 3.437630 1.092880 3.913540 2.184544 4.740850 4.042887 4.350006 0.000000 4.635754 5.892324 6.481524 6.838651 3.428524 2.177656 2.165703 3.916587 1.095900 3.427110 2.762165 5.140219 2.478670 5.009365 0.000000 4.620285 4.892435 6.807270 6.234012 3.424652 2.177570 3.912024 2.162826 3.426355 1.095901 2.762540 5.929387 5.006661 2.505240 4.338048 0.000000 6.292878 6.954370 8.516124 8.245010 4.883097 2.179641 4.613922 4.114618 3.428092 2.725925 1.103548 7.396101 5.554563 4.826901 3.754448 2.523740 0.000000 6.298647 7.267643 8.411906 8.441130 4.885307 2.180755 4.114288 4.618361 2.723739 3.431973 1.103607 7.149894 4.803350 5.572921 2.520441 3.758057 1.786194 0.000000 6.265091 7.081072 8.430045 8.309674 4.856735 2.173926 4.350219 4.348104 3.086296 3.082982 1.107113 7.243039 5.173317 5.186779 3.199723 3.192011 1.779562 1.780079 0.000000 2.192155 3.308623 2.161007 3.260885 2.963085 5.379624 2.948710 4.340708 4.320034 5.356668 6.805317 1.084021 2.298444 4.804034 4.775297 6.381578 7.521620 7.015047 7.243610 0.000000 C8H8N4 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 0 152.11239999999998 AuxInfo=1/0/N:11,9,10,7,8,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:20NN2N2N2C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;;s2s3;s1;;s5;s5;s6s7;s6s8;s6;s1s3;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 3.4664180 0.4841672 0.4259792 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= 3916 NPrTT= 20376 LenC2= 3655 LenP2D= 13046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -527.725687163249 -527.698735560190 0.026951603059 -527.847473735849 -0.148738175659 -527.854046486108 -0.006572750259 -527.897650250571 -0.043603764464 -527.901515335193 -0.003865084622 -527.901932446354 -0.000417111161 -527.901951493820 -0.000019047467 -527.901957216242 -0.000005722421 -527.901918679599 0.000038536643 -527.901918576496 0.000000103103 -527.901918849266 -0.000000272770 -527.901918889800 -0.000000040534 -527.901918909291 -0.000000019491 -527.901918910634 -0.000000001343 -527.901918910794 -0.000000000160 -527.901918910813 -0.000000000019 -527.901918910801 0.000000000011 -527.901918911 18 5.254978839148e+02 -2.478592105104e+03 7.997114308207e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 4.25D+02 1.59D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.53D+02 3.16D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 5.51D-01 1.06D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 2.80D-04 2.10D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 7.23D-08 3.55D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 5.91D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.06D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.190 -0.725 109.988 0.522 -0.014 49.260 341.969 0.798 248.543 0.846 0.016 75.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578S 2018-03-17T15:50:02.000+01:00 -14.11817 -14.08001 -14.06678 -14.04149 -9.99221 -9.98331 -9.94073 -9.93978 -9.93119 -9.93116 -9.92831 -9.91022 -1.05271 -0.89209 -0.82841 -0.80311 -0.73013 -0.70538 -0.66106 -0.62143 -0.60141 -0.56577 -0.55574 -0.52421 -0.45831 -0.45027 -0.44486 -0.43754 -0.41096 -0.40184 -0.39232 -0.36104 -0.35441 -0.34097 -0.33041 -0.31540 -0.30394 -0.28257 -0.25877 -0.25325 -0.24350 -0.23107 -0.09689 -0.06674 -0.04722 -0.02824 0.04644 0.07184 0.07760 0.08138 0.09444 0.10683 0.12099 0.12647 0.13321 0.14367 0.15060 0.16261 0.17541 0.18000 0.19641 0.22090 0.22641 0.23744 0.24409 0.25415 0.27692 0.28500 0.28881 0.29538 0.30943 0.31853 0.32896 0.34181 0.35167 0.36728 0.36892 0.37150 0.38245 0.39151 0.40430 0.41081 0.41299 0.43193 0.44390 0.46728 0.47144 0.47428 0.49566 0.50131 0.51559 0.54416 0.58944 0.60340 0.60560 0.60886 0.62202 0.63643 0.64456 0.71421 0.73354 0.74883 0.79008 0.85040 0.87557 0.89131 0.91070 0.92877 0.96144 0.98480 1.00920 1.02036 1.04195 1.07010 1.07880 1.16434 1.20885 1.23595 1.25311 1.28340 1.34494 1.41137 1.41235 1.45431 22.25554 22.41202 22.51829 22.54899 22.58854 22.63208 22.68219 22.75491 31.29764 31.43283 31.46122 31.48533 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 N N N N C C C C C C C C H H H H H H H H -0.241192 -0.040901 -0.108232 -0.092303 0.460840 0.451693 -0.342901 -0.354147 -0.380787 -0.363660 -0.800731 -0.164286 0.227864 0.289505 0.238699 0.240956 0.230775 0.228629 0.242229 0.277950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.241192 -0.040901 -0.108232 -0.092303 0.460840 0.451693 -0.115037 -0.064642 -0.142088 -0.122704 -0.099098 0.113664 0.00000 2.69132992e+00 9.62996140e-01 2.20447155e-02 1.81189829e+02 -7.24683652e-01 1.09987926e+02 5.22068885e-01 -1.44631952e-02 4.92597880e+01 -48.6812 -22.0822 -10.9091 -0.0008 -0.0007 -0.0006 2.9870 7.7570 80.4419 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 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 -48.3117 -21.8586 80.4078 151.4923 196.8855 316.5694 324.3244 350.3013 403.0790 443.9599 513.0774 603.5350 633.4910 647.6903 669.0760 715.1462 791.5374 792.6833 819.9857 846.9019 847.8092 903.8832 952.8537 976.8299 987.1610 988.7502 995.2798 1017.5068 1047.9468 1103.7507 1120.6304 1151.2089 1196.5107 1203.1578 1226.7633 1314.7908 1334.0169 1383.9728 1395.9057 1399.8071 1422.7369 1472.6076 1473.4213 1513.0199 1593.6581 1624.6587 2980.9601 3063.1029 3092.5683 3134.0036 3138.6372 3158.8903 3183.2104 3277.3655 1.0265 4.7396 4.9075 5.2951 5.2473 5.0539 3.6928 4.4116 2.8621 4.6572 2.7117 5.2998 6.9191 3.2162 11.8589 2.9705 4.9016 1.6221 1.4086 5.6530 1.3641 9.4809 1.3432 8.3393 1.3790 1.4095 8.7897 2.8195 1.5714 3.8482 1.8237 1.5972 1.4289 2.1712 2.8807 1.4301 3.2719 6.9578 3.4693 1.3163 3.0437 1.1189 1.0567 2.8909 6.7898 6.3525 1.0391 1.0947 1.1000 1.0882 1.0906 1.0964 1.0950 1.1001 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