Gaussian 09 GINC-KIMIK2030 CBGUSER 000283357 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30984.inp" -scrdir="/scratch/" chk=000283357.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 000283357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 6 17 18 4 5 7 8 9 10 11 12 13 14 15 16 1.4547 1.5248 1.5018 1.0269 1.0274 1.5351 1.5378 1.1217 1.0944 1.0956 1.0975 1.095 1.0951 1.0971 1.1002 1.1014 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 17 1 1 1 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 1 14 14 15 1 1 1 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 6 6 17 18 18 4 5 7 5 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 107.9898 107.1193 111.2552 107.3281 107.2038 104.7266 109.7188 108.6317 110.847 109.5292 109.1415 108.9525 112.2186 110.8276 111.2882 107.1133 107.8493 107.3112 111.9933 110.9573 111.2361 107.0325 107.9316 107.4709 114.5208 109.8249 108.3887 107.8141 109.1877 106.8355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 18 17 18 4 5 7 4 5 7 14 15 16 14 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 -179.2387 -67.1916 60.8377 172.8848 -172.1758 68.1153 -51.564 -54.8922 -174.6011 65.7196 65.9353 -55.5241 -171.9017 -51.8761 -173.3355 70.2868 71.6334 -168.6654 -49.331 -169.2079 -49.5068 69.8277 -50.006 69.6951 -170.9705 -71.1422 169.3214 49.7342 169.0307 49.4943 -70.0929 49.7124 -69.824 170.5888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 1816 LenP2D= 6846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.88D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00288 0.00525 0.00624 0.00801 0.01878 0.03153 0.04381 0.05122 0.05365 0.05532 0.05644 0.05709 0.06224 0.06781 0.07312 0.13356 0.14975 0.15642 0.15659 0.15843 0.16023 0.16038 0.16084 0.16148 0.16418 0.16979 0.17969 0.19021 0.20852 0.25924 0.29076 0.29555 0.30004 0.31195 0.32503 0.33312 0.33661 0.33752 0.33994 0.34080 0.34220 0.34346 0.34754 0.36532 0.43310 0.45288 0.49864 RFO step: Lambda=-4.19797175D-07. 1 2 3 0.00151269 0.00000179 0.00000000 0.00000148 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.73397 2.84225 2.80611 1.95840 1.93658 2.91874 2.91144 2.12030 2.08660 2.08763 2.08957 2.08160 2.08953 2.08929 2.11842 2.08657 2.08261 1.91442 1.94064 1.99917 1.99033 1.93595 1.96797 1.93611 1.90980 1.90641 1.92701 1.89087 1.89294 1.97278 1.90773 1.92032 1.87630 1.89798 1.88640 1.91559 1.92606 1.92062 1.90896 1.89516 1.89705 1.97264 1.89583 1.93335 1.88798 1.89038 1.88105 1.50461 -2.53400 -0.72464 1.51994 -3.09092 1.06196 -1.00783 -0.89469 -3.02500 1.18840 1.12250 -0.97284 -3.03565 -1.05999 3.12785 1.06504 1.21542 -2.97889 -0.91003 -2.94753 -0.85865 1.21021 -0.87697 1.21191 -3.00242 -0.90756 -3.01264 1.17704 -3.04332 1.13479 -0.95872 1.17057 -0.93450 -3.02801 -0.00010 0.00001 -0.00011 0.00015 0.00002 -0.00008 -0.00003 -0.00007 0.00006 0.00003 0.00006 0.00002 0.00005 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00011 0.00001 0.00004 -0.00017 0.00006 0.00002 0.00010 0.00002 -0.00003 -0.00007 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00003 0.00000 0.00008 0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00003 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 -0.00001 -0.00002 -0.00002 0.00033 0.00012 -0.00012 -0.00007 0.00006 0.00018 0.00005 -0.00003 -0.00001 -0.00005 -0.00004 0.00004 -0.00008 -0.00013 -0.00010 0.00003 0.00010 -0.00026 -0.00004 -0.00052 -0.00076 -0.00024 -0.00027 -0.00029 -0.00011 -0.00005 0.00023 0.00014 0.00009 -0.00017 0.00028 0.00016 0.00013 -0.00005 -0.00037 -0.00021 0.00008 0.00011 -0.00010 0.00015 -0.00003 0.00040 0.00033 -0.00031 -0.00007 -0.00031 -0.00005 -0.00022 -0.00144 0.00070 -0.00053 0.00064 0.00061 0.00060 -0.00003 -0.00006 -0.00007 -0.00175 -0.00214 -0.00210 -0.00095 -0.00134 -0.00129 0.00229 0.00254 0.00235 0.00211 0.00236 0.00217 0.00243 0.00268 0.00249 -0.00139 -0.00118 -0.00126 -0.00111 -0.00090 -0.00098 -0.00146 -0.00125 -0.00134 0.00002 0.00017 -0.00011 0.00046 0.00010 -0.00031 -0.00016 -0.00015 0.00011 0.00008 0.00017 0.00001 0.00017 0.00008 0.00021 0.00008 -0.00005 -0.00063 -0.00057 0.00013 -0.00040 -0.00037 -0.00019 -0.00048 0.00005 -0.00009 0.00023 0.00006 0.00024 -0.00014 -0.00009 -0.00018 0.00031 0.00017 -0.00005 0.00025 0.00002 -0.00035 0.00013 -0.00016 0.00011 -0.00058 0.00017 0.00028 -0.00006 0.00003 0.00019 -0.00156 -0.00249 -0.00082 -0.00175 0.00101 0.00100 0.00073 -0.00017 -0.00018 -0.00045 -0.00060 -0.00027 -0.00077 0.00062 0.00095 0.00045 -0.00018 0.00006 -0.00016 -0.00028 -0.00004 -0.00027 0.00019 0.00043 0.00020 -0.00053 -0.00087 -0.00079 -0.00012 -0.00046 -0.00038 -0.00047 -0.00081 -0.00074 0.00035 0.00029 -0.00023 0.00039 0.00016 -0.00013 -0.00011 -0.00018 0.00010 0.00003 0.00014 0.00005 0.00009 -0.00005 0.00011 0.00011 0.00006 -0.00089 -0.00061 -0.00039 -0.00115 -0.00062 -0.00046 -0.00077 -0.00006 -0.00014 0.00046 0.00020 0.00033 -0.00031 0.00020 -0.00002 0.00044 0.00012 -0.00043 0.00004 0.00010 -0.00024 0.00003 -0.00001 0.00008 -0.00018 0.00050 -0.00003 -0.00014 -0.00028 0.00014 -0.00178 -0.00393 -0.00013 -0.00227 0.00165 0.00161 0.00133 -0.00021 -0.00024 -0.00052 -0.00235 -0.00241 -0.00287 -0.00033 -0.00038 -0.00084 0.00211 0.00260 0.00218 0.00183 0.00232 0.00191 0.00262 0.00311 0.00269 -0.00192 -0.00205 -0.00206 -0.00123 -0.00136 -0.00136 -0.00193 -0.00206 -0.00207 2.73433 2.84254 2.80588 1.95878 1.93675 2.91861 2.91133 2.12012 2.08670 2.08766 2.08971 2.08164 2.08962 2.08924 2.11854 2.08668 2.08267 1.91353 1.94003 1.99878 1.98917 1.93533 1.96751 1.93535 1.90975 1.90626 1.92747 1.89106 1.89327 1.97247 1.90792 1.92030 1.87674 1.89810 1.88597 1.91563 1.92616 1.92037 1.90899 1.89515 1.89713 1.97246 1.89634 1.93332 1.88784 1.89009 1.88120 1.50283 -2.53792 -0.72477 1.51766 -3.08927 1.06357 -1.00650 -0.89490 -3.02524 1.18787 1.12015 -0.97525 -3.03852 -1.06032 3.12747 1.06420 1.21753 -2.97629 -0.90785 -2.94569 -0.85633 1.21211 -0.87435 1.21502 -2.99973 -0.90948 -3.01469 1.17498 -3.04454 1.13344 -0.96008 1.16864 -0.93657 -3.03008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000049 0.004297 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.533483e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 6 17 18 4 5 7 8 9 10 11 12 13 14 15 16 1.4468 1.5041 1.4849 1.0363 1.0248 1.5445 1.5407 1.122 1.1042 1.1047 1.1058 1.1015 1.1057 1.1056 1.121 1.1042 1.1021 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 17 1 1 1 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 1 14 14 15 1 1 1 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 6 6 17 18 18 4 5 7 5 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 109.6881 111.1903 114.544 114.0373 110.9215 112.7565 110.931 109.4237 109.2291 110.4098 108.3386 108.4575 113.0321 109.3046 110.0263 107.5042 108.7464 108.0825 109.7553 110.3549 110.0432 109.3753 108.5848 108.6931 113.0241 108.6233 110.7728 108.1732 108.3105 107.7765 -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 = -0.0002|-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 = 0.0|-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 3 3 6 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 17 18 17 18 4 5 7 4 5 7 14 15 16 14 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 86.2077 -145.1874 -41.5191 87.0859 -177.0966 60.8457 -57.7443 -51.2622 -173.3199 68.09 64.3147 -55.7397 -173.93 -60.7331 179.2125 61.0223 69.6383 -170.6776 -52.1411 -168.8809 -49.1968 69.3397 -50.2467 69.4374 -172.026 -51.9995 -172.6114 67.4393 -174.3693 65.0188 -54.9305 67.0689 -53.543 -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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.454717 0.000000 1.524809 2.410683 0.000000 2.502184 3.764857 1.535053 0.000000 2.487566 2.934757 1.537759 2.509839 0.000000 1.501760 2.378578 2.498119 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79 80 81 82 83 84 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 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 1.15969 0.83055 0.85832 0.79862 0.87666 0.84021 1.19534 0.10802 0.04660 0.41645 1.15957 0.83077 0.86252 0.83382 0.92391 0.88222 1.19343 0.15120 0.13271 0.55340 1.17445 0.81413 0.73847 0.52198 0.77826 0.87661 0.90574 -0.00197 0.01780 0.13676 1.17422 0.81430 0.72613 0.68952 0.90961 0.89042 0.92431 0.21911 0.16840 0.23302 1.17423 0.81428 0.72702 0.68531 0.91060 0.89024 0.92205 0.22444 0.16524 0.22560 1.17430 0.81428 0.73748 0.68452 0.90350 0.83530 0.93917 0.18614 0.13027 0.22502 0.50978 0.28966 0.51745 0.25190 0.51383 0.27206 0.51099 0.26077 0.51752 0.26724 0.51379 0.27112 0.51064 0.25805 0.51355 0.27117 0.51540 0.27810 0.51457 0.24727 0.50936 0.22893 0.50948 0.21310 -0.0099 0.0633 0.5213 0.5252 -35.9067 -36.2965 -43.3689 -0.1421 2.1186 -1.9446 2.6173 2.2275 -4.8448 -0.1421 2.1186 -1.9446 8.3040 -12.1137 13.7459 4.4758 -4.3524 7.8315 -5.5999 0.8845 6.1415 -3.3135 -433.0039 -335.5564 -88.3986 -15.8091 31.2553 -15.3744 -0.4086 20.2505 -4.2476 -136.5343 -104.2252 -75.9669 -4.7732 10.5577 1.8424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.446757 0.000000 1.504051 2.412771 0.000000 2.511481 3.785480 1.544531 0.000000 2.485361 2.882249 1.540666 2.533558 0.000000 1.484927 2.418928 2.514489 2.934281 3.842936 0.000000 2.152364 2.647984 1.122014 2.176006 2.174201 2.842723 0.000000 2.886538 4.182466 2.222451 1.104180 3.509462 2.741250 2.491902 0.000000 3.455320 4.580053 2.175815 1.104728 2.681866 3.998590 2.561528 1.781410 0.000000 2.704719 4.072397 2.185863 1.105754 2.856516 3.129804 3.096174 1.796298 1.789253 0.000000 2.664471 2.464201 2.175840 3.488201 1.101534 4.107199 2.548040 4.362435 3.730612 3.814332 0.000000 3.447616 3.839453 2.186641 2.823731 1.105729 4.682828 2.469189 3.779845 2.522445 3.309953 1.801157 0.000000 2.795632 3.366641 2.182569 2.736663 1.105607 4.136608 3.095629 3.804477 2.919778 2.615522 1.792213 1.796837 0.000000 2.182621 2.768067 2.837110 3.310346 4.274490 1.121022 2.711619 2.885044 4.250493 3.804575 4.482261 4.963340 4.798592 0.000000 2.114567 2.626256 3.448551 3.945244 4.596720 1.104168 3.818486 3.785896 5.030371 3.955896 4.696065 5.540442 4.775995 1.802218 0.000000 2.140183 3.376355 2.796505 2.596312 4.157761 1.102071 3.269586 2.206302 3.673731 2.600517 4.663529 4.907387 4.286961 1.802089 1.782353 0.000000 2.094888 1.036339 2.892649 4.246850 3.569708 2.576339 2.730167 4.441213 5.017045 4.714463 3.127102 4.377828 4.233221 2.501030 2.764929 3.641030 0.000000 2.049921 1.024796 3.244578 4.505337 3.521074 2.866769 3.639317 4.929854 5.351707 4.581939 3.012807 4.556060 3.756446 3.400351 2.692487 3.789697 1.716343 0.000000 4.3922400 3.0532557 1.9606139 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 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= 1816 LenP2D= 6840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.90D-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 -268.523696863894 -268.579850933876 -0.056154069982 -268.697127151920 -0.117276218044 -268.697030335109 0.000096816811 -268.698798418372 -0.001768083263 -268.698831944694 -0.000033526322 -268.698834566686 -0.000002621992 -268.698747238119 0.000087328567 -268.698747296585 -0.000000058466 -268.698747305471 -0.000000008886 -268.698747318636 -0.000000013165 -268.698747318872 -0.000000000236 -268.698747318914 -0.000000000043 -268.698747318918 -0.000000000003 -268.698747319 14 2.674578199526e+02 -1.157676128716e+03 3.551300877406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7328960. 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. -3.90045982e-03 2.49155543e-02 2.05101723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016533398 0.030001724 0.003716594 0.011275625 -0.020432959 -0.013946344 0.005280516 0.000564470 0.006227099 0.001004721 0.002596835 0.000080104 0.000954175 -0.002483496 -0.001214397 -0.004669927 -0.004048784 0.009903130 0.003529346 -0.000272185 0.002523582 0.001882698 0.005119574 -0.003143511 -0.005404662 -0.002014037 -0.002571704 0.001557440 -0.001124845 0.005607056 0.001695302 -0.006248430 -0.003357318 -0.005763305 0.000644742 -0.002994227 0.001848544 0.002185225 0.005611947 -0.001119160 -0.001040747 -0.009338492 0.002412799 -0.002728564 0.001842892 -0.000237739 0.000101839 -0.000154450 0.007130174 0.003623699 0.000941102 -0.004843149 -0.004444061 0.000266937 0.030001724 0.006978044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -268.708868470603 -268.708881711382 -0.000013240779 -268.708881474604 0.000000236778 -268.708881875183 -0.000000400580 -268.708881879245 -0.000000004061 -268.708881879880 -0.000000000636 -268.708881879899 -0.000000000019 -268.708881879901 -0.000000000002 -268.708881880 8 2.672920041040e+02 -1.156241204365e+03 3.545776617238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7328695. 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. (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 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 -14.007523 -13.990329 -9.917823 -9.907185 -9.876914 -9.860564 -0.874898 -0.725598 -0.672419 -0.606336 -0.581583 -0.496070 -0.441003 -0.429117 -0.410073 -0.388461 -0.359475 -0.339778 -0.331772 -0.324111 -0.300298 -0.285841 -0.280772 -0.182314 -0.165693 0.067332 0.089256 0.101610 0.117101 0.127486 0.138552 0.144516 0.154731 0.160565 0.171508 0.177687 0.179764 0.195376 0.209809 0.216940 0.224405 0.249156 0.279494 0.288099 0.292787 0.317206 0.338980 0.353101 0.369797 0.389531 0.410258 0.441143 0.473191 0.481936 0.503100 0.594377 0.613575 0.653910 0.710533 0.813637 0.829387 0.882880 0.904201 0.946835 0.964344 0.986866 1.038286 1.051516 1.078393 1.096013 1.114184 1.139015 1.149851 1.208480 1.285150 1.285997 1.388815 1.491757 22.511611 22.579772 22.646611 22.665216 31.442609 31.508222 22.051200 22.050388 15.960789 15.957259 15.956638 15.956456 1.860115 1.673974 1.546064 1.397372 1.487799 1.430925 1.261183 1.277758 1.280901 0.989129 1.021799 1.097606 1.154286 1.052189 1.306315 1.165008 1.247929 1.748723 1.714195 1.252670 1.755913 1.257096 1.133831 1.112306 1.099668 1.148155 1.003206 1.621587 1.143673 1.385853 1.181656 1.089095 1.023313 1.327048 1.104994 1.406751 1.282227 1.499157 1.343394 1.439754 1.315037 1.942388 2.014118 2.213462 1.793907 2.455063 2.413102 1.990924 1.923509 2.024238 2.120310 1.985388 2.210174 2.337292 2.487860 3.041878 3.084497 3.203608 2.709657 3.079711 2.922957 2.623867 2.569187 2.637735 2.577199 2.605785 2.635481 2.671896 2.881166 2.779625 3.260771 3.834648 57.407452 57.400017 57.389748 57.382996 80.080873 80.062699 2.672920041040D+02 PT991.100S 2018-03-30T07:49:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.130450 -0.523537 0.037773 -0.749042 -0.739003 -0.629971 0.200557 0.230652 0.214101 0.228238 0.215234 0.215086 0.231302 0.215282 0.206503 0.238155 0.261704 0.277415 0.00000 -9.86056 -0.87490 -0.72560 -0.67242 -0.60634 -0.58158 -0.49607 -0.44100 -0.42912 -0.41007 -0.38846 -0.35947 -0.33978 -0.33177 -0.32411 -0.30030 -0.28584 -0.28077 -0.18231 -0.16569 0.06733 0.08926 0.10161 0.11710 0.12749 0.13855 0.14452 0.15473 0.16057 0.17151 0.17769 0.17976 0.19538 0.20981 0.21694 0.22440 0.24916 0.27949 0.28810 0.29279 0.31721 0.33898 0.35310 0.36980 0.38953 0.41026 0.44114 0.47319 0.48194 0.50310 0.59438 0.61358 0.65391 0.71053 0.81364 0.82939 0.88288 0.90420 0.94684 0.96434 0.98687 1.03829 1.05152 1.07839 1.09601 1.11418 1.13902 1.14985 1.20848 1.28515 1.28600 1.38881 1.49176 22.51161 22.57977 22.64661 22.66522 31.44261 31.50822 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|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 -14.00752 -13.99033 -9.91782 -9.90718 -9.87691 -9.86056 -0.87490 -0.72560 -0.67242 -0.60634 -0.58158 -0.49607 -0.44100 -0.42912 -0.41007 -0.38846 -0.35947 -0.33978 -0.33177 -0.32411 -0.30030 -0.28584 -0.28077 -0.18231 -0.16569 0.06733 0.08926 0.10161 0.11710 0.12749 0.13855 0.14452 0.15473 0.16057 0.17151 0.17769 0.17976 0.19538 0.20981 0.21694 0.22440 0.24916 0.27949 0.28810 0.29279 0.31721 0.33898 0.35310 0.36980 0.38953 0.41026 0.44114 0.47319 0.48194 0.50310 0.59438 0.61358 0.65391 0.71053 0.81364 0.82939 0.88288 0.90420 0.94684 0.96434 0.98687 1.03829 1.05152 1.07839 1.09601 1.11418 1.13902 1.14985 1.20848 1.28515 1.28600 1.38881 1.49176 22.51161 22.57977 22.64661 22.66522 31.44261 31.50822 0.59312 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.09573 0.03519 -0.03798 0.02989 0.04701 0.03893 -0.00435 -0.01151 0.01235 0.00013 -0.00339 0.00452 0.00814 0.00879 0.01650 -0.00802 -0.00144 -0.00394 -0.03738 -0.00143 -0.07081 0.03212 0.01122 0.02180 -0.01504 0.01152 -0.01001 -0.00365 -0.00113 -0.01261 0.00554 0.00064 -0.01012 0.02261 0.00617 0.01323 0.00355 0.01653 -0.01135 0.01178 0.01211 -0.02335 0.01667 0.02876 -0.01845 0.00669 -0.00825 -0.00293 -0.00073 -0.01454 0.01928 -0.02952 0.01382 -0.00365 0.01145 -0.01827 -0.01243 -0.00162 0.00319 0.00097 -0.01468 0.01679 -0.00245 0.00004 -0.00455 0.00454 -0.00528 -0.02694 0.05103 -0.04745 -0.00644 0.12455 -0.00793 -0.00017 0.00175 0.00077 -0.38299 -1.71927 0.44318 -0.00031 0.00004 0.00002 0.00002 0.00002 -0.12236 0.04515 -0.04888 0.03854 0.06072 0.05053 -0.00578 -0.01501 0.01613 0.00016 -0.00439 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-0.08395 -0.12094 -0.06037 -0.10129 0.17564 0.02000 -0.04642 -0.05211 0.26738 0.29473 0.11150 0.24069 -0.67218 -1.15881 -1.07793 -0.90123 -0.08316 -0.42313 0.26318 1.40235 -0.99108 0.52237 0.25181 0.09359 0.05986 -0.10176 0.24812 0.13101 0.00069 -0.13674 -0.38871 -0.05274 0.27658 -0.00606 -0.03611 0.02792 -0.00347 0.03896 -0.08293 0.00493 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 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 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 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 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 1.15955 0.83077 0.84629 0.75936 0.88755 0.83606 1.22487 0.07459 0.03363 0.42714 1.15940 0.83110 0.84293 0.76972 1.07881 1.01374 0.94352 0.38909 0.34842 0.18701 1.17446 0.81414 0.73918 0.51814 0.78132 0.88267 0.89240 0.00474 0.01760 0.13707 1.17425 0.81432 0.72519 0.69485 0.90648 0.88303 0.91791 0.21560 0.16344 0.23462 1.17426 0.81429 0.72736 0.68253 0.90212 0.89407 0.91029 0.19769 0.18079 0.20962 1.17432 0.81432 0.73612 0.68814 0.89717 0.85200 0.92280 0.20188 0.13790 0.22368 0.51414 0.31428 0.51399 0.26734 0.50992 0.27553 0.50804 0.26721 0.50617 0.23300 0.51102 0.29883 0.50944 0.28299 0.50831 0.31073 0.51300 0.26183 0.51395 0.24441 0.50018 0.25176 0.50095 0.20669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.079811 -0.563737 0.038278 -0.729694 -0.693022 -0.648306 0.171573 0.218670 0.214549 0.224755 0.260829 0.190148 0.207576 0.180959 0.225170 0.241642 0.248061 0.292360 0.00000 4.94995161e-01 3.69570898e-01 -3.22849365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2582 0.9394 -0.8206 1.7716 -34.8087 -40.5256 -39.6115 -1.4751 -0.3828 -0.3443 3.5066 -2.2104 -1.2962 -1.4751 -0.3828 -0.3443 13.3920 -0.1043 5.3095 5.2158 -7.3859 1.8207 2.7506 -2.6556 4.8248 -0.5000 -460.4937 -357.7995 -82.5724 -20.9192 18.5487 -7.5570 -6.1875 3.8133 -1.7944 -135.2718 -90.7386 -71.9293 -0.3920 7.1804 -4.8951 0 -268.7088819 8.428E-9 6.609E-5 2.6070585,-1.6433529,-0.9637056,-1.0967113,-0.2846084,-0.255982 C01 [X(C4H12N2)] 0.4949952 0.3695709 -0.3228494 @ 0.000080862 0.000103603 0.000101832 -0.000115004 0.000002243 0.000121908 -0.000210412 -0.000079705 -0.000146887 0.000120886 -0.000013529 -0.000055945 0.000068379 0.000009724 -0.000034627 -0.000047081 -0.000113022 0.000083920 0.000049544 0.000003989 0.000073735 0.000074691 0.000023005 -0.000031821 -0.000035620 -0.000025761 0.000034632 -0.000013445 -0.000001196 0.000059049 -0.000007198 -0.000027655 0.000000491 -0.000047765 0.000001332 -0.000015407 0.000023512 0.000013426 0.000018858 0.000001444 -0.000003828 -0.000056628 0.000038362 -0.000000150 -0.000000829 -0.000044946 0.000019313 -0.000029292 0.000039076 0.000078488 -0.000138465 0.000024717 0.000009723 0.000015476 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283357 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31989.inp" -scrdir="/scratch/" chk=000283357-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 000283357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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| 0.000197 0.000068 0.010095 0.004106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.558246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 265.6626735350 84 192 84 25 25 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 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.446756 0.000000 1.504052 2.412770 0.000000 2.511481 3.785479 1.544532 0.000000 2.485362 2.882249 1.540667 2.533559 0.000000 1.484927 2.418927 2.514489 2.934281 3.842936 0.000000 2.152364 2.647983 1.122013 2.176005 2.174201 2.842722 0.000000 2.886538 4.182465 2.222451 1.104180 3.509462 2.741249 2.491901 0.000000 3.455321 4.580053 2.175815 1.104729 2.681866 3.998590 2.561528 1.781410 0.000000 2.704719 4.072396 2.185863 1.105754 2.856516 3.129803 3.096173 1.796297 1.789253 0.000000 2.664471 2.464200 2.175840 3.488201 1.101534 4.107199 2.548040 4.362434 3.730613 3.814331 0.000000 3.447616 3.839452 2.186641 2.823731 1.105729 4.682827 2.469189 3.779844 2.522445 3.309952 1.801157 0.000000 2.795632 3.366641 2.182569 2.736663 1.105607 4.136607 3.095629 3.804477 2.919779 2.615522 1.792213 1.796837 0.000000 2.182622 2.768066 2.837110 3.310346 4.274491 1.121022 2.711618 2.885044 4.250493 3.804575 4.482261 4.963340 4.798592 0.000000 2.114567 2.626256 3.448551 3.945244 4.596720 1.104168 3.818485 3.785895 5.030370 3.955895 4.696064 5.540441 4.775995 1.802218 0.000000 2.140183 3.376354 2.796505 2.596312 4.157762 1.102072 3.269586 2.206301 3.673731 2.600517 4.663529 4.907387 4.286960 1.802089 1.782352 0.000000 2.094887 1.036339 2.892648 4.246850 3.569708 2.576339 2.730166 4.441212 5.017044 4.714462 3.127101 4.377827 4.233221 2.501029 2.764930 3.641029 0.000000 2.049921 1.024797 3.244578 4.505337 3.521075 2.866770 3.639317 4.929854 5.351708 4.581939 3.012807 4.556060 3.756446 3.400352 2.692488 3.789697 1.716343 0.000000 C4H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 4.3922405 3.0532561 1.9606142 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= 1816 LenP2D= 6840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.90D-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 -268.534155059209 -268.590479029042 -0.056323969833 -268.707740489846 -0.117261460804 -268.707700228068 0.000040261778 -268.708972537177 -0.001272309109 -268.708990372864 -0.000017835687 -268.708992691457 -0.000002318593 -268.708887887056 0.000104804402 -268.708888013091 -0.000000126036 -268.708888005180 0.000000007911 -268.708888023755 -0.000000018575 -268.708888023952 -0.000000000197 -268.708888023989 -0.000000000037 -268.708888023989 0.000000000000 -268.708888024 14 2.672919966706e+02 -1.156241191672e+03 3.545776334429e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7328839. 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=7326801. 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= 2.59D-15 1.75D-09 XBig12= 5.16D+01 1.76D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.59D-15 1.75D-09 XBig12= 3.44D+00 4.20D-01. 54 vectors produced by pass 2 Test12= 2.59D-15 1.75D-09 XBig12= 3.67D-03 1.03D-02. 54 vectors produced by pass 3 Test12= 2.59D-15 1.75D-09 XBig12= 3.40D-07 7.31D-05. 16 vectors produced by pass 4 Test12= 2.59D-15 1.75D-09 XBig12= 8.24D-12 3.31D-07. 2 vectors produced by pass 5 Test12= 2.59D-15 1.75D-09 XBig12= 3.68D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 234 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.283 1.507 62.422 -0.664 0.042 51.596 93.160 4.572 91.688 -0.740 -0.205 86.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT272.300S 2018-03-30T07:51:06.000+02:00 -14.00753 -13.99032 -9.91783 -9.90719 -9.87691 -9.86056 -0.87490 -0.72560 -0.67242 -0.60634 -0.58158 -0.49607 -0.44100 -0.42912 -0.41007 -0.38846 -0.35948 -0.33978 -0.33177 -0.32411 -0.30030 -0.28584 -0.28077 -0.18231 -0.16570 0.06733 0.08925 0.10161 0.11710 0.12749 0.13855 0.14451 0.15473 0.16056 0.17151 0.17769 0.17976 0.19537 0.20981 0.21694 0.22440 0.24915 0.27948 0.28810 0.29278 0.31720 0.33898 0.35310 0.36980 0.38953 0.41025 0.44114 0.47319 0.48194 0.50310 0.59439 0.61358 0.65391 0.71053 0.81363 0.82939 0.88288 0.90420 0.94684 0.96434 0.98686 1.03829 1.05151 1.07839 1.09601 1.11418 1.13902 1.14985 1.20848 1.28514 1.28599 1.38881 1.49175 22.51161 22.57977 22.64661 22.66522 31.44261 31.50821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.079806 -0.563686 0.038224 -0.729644 -0.693020 -0.648390 0.171587 0.218668 0.214542 0.224747 0.260830 0.190152 0.207576 0.180980 0.225188 0.241659 0.248047 0.292346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.079806 -0.023293 0.209811 -0.071687 -0.034462 -0.000563 0.00000 -5.11613419e-01 3.59755402e-01 3.07733961e-01 6.62826436e+01 1.50731612e+00 6.24218225e+01 -6.63503965e-01 4.16405304e-02 5.15958998e+01 -31.1789 -16.2194 -0.0008 -0.0003 0.0003 11.8824 83.2982 198.0831 211.4021 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 83.2313 198.0655 211.3907 241.5789 290.3338 314.5239 350.6337 380.9484 425.9861 465.4245 482.9474 643.8897 710.8305 888.7190 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