Gaussian 09 GINC-KIMIK2025 CBGUSER 000296919 EM64L-G09RevD.01 22-Apr-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22012.inp" -scrdir="/scratch/" chk=000296919.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 000296919 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 6 3 6 7 4 16 17 5 18 19 8 9 10 11 20 12 21 13 22 14 23 14 24 15 25 15 26 27 28 1.2189 1.4903 1.4517 1.3896 1.5383 1.1211 1.1106 1.5041 1.1128 1.1077 1.4025 1.4038 1.4514 1.3721 1.0961 1.3981 1.0874 1.3967 1.0898 1.361 1.0897 1.4291 1.0856 1.398 1.0888 1.3991 1.0892 1.0921 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 6 2 2 2 4 4 16 3 3 3 5 5 18 4 4 8 1 1 2 2 2 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 4 16 17 16 17 17 5 18 19 18 19 19 8 9 9 2 10 10 11 20 20 12 21 21 13 22 22 14 23 23 14 24 24 15 25 25 15 26 26 11 27 27 13 28 28 118.7342 119.517 121.7106 110.9804 108.072 109.9691 109.7412 110.9886 106.9633 110.0771 109.6287 110.7109 110.1999 111.0912 105.0223 120.3962 119.9331 119.6702 117.2873 127.6397 115.0718 120.8806 117.3273 121.7913 120.0209 120.2325 119.7463 120.0477 119.9717 119.9806 122.0997 115.1388 122.7614 119.7327 120.7947 119.4726 120.2382 119.8102 119.9516 120.2187 119.823 119.9583 120.4983 121.0193 118.4823 119.8041 120.1276 120.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 4 4 9 9 4 4 8 8 1 1 2 2 2 2 20 20 5 5 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 4 16 17 1 10 1 10 11 20 11 20 5 18 19 5 18 19 5 18 19 8 9 8 9 8 9 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 15 25 15 25 15 26 15 26 11 27 11 27 10 27 10 27 13 28 13 28 12 28 12 28 96.4594 -23.9157 -140.3454 -81.3301 158.2948 41.8651 1.7736 -178.5901 179.5124 -0.8513 178.6876 -1.631 0.9661 -179.3525 179.4497 -59.1729 56.2339 -61.1703 60.207 175.6138 56.8431 178.2204 -66.3728 -100.353 79.3964 138.6113 -41.6393 22.6402 -157.6105 179.8992 -0.2899 0.1491 179.96 -179.8449 0.1937 -0.0937 179.9449 179.9739 -0.1508 0.3822 -179.7426 -0.5548 179.4134 179.7782 -0.2537 -0.1203 179.8514 -179.9321 0.0395 0.009 -179.9521 179.9704 0.0093 -0.016 179.9501 -179.8818 0.0843 0.0826 -179.8844 -179.886 0.1471 0.0351 179.9837 -179.9365 0.0121 0.0206 -179.928 179.9816 0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6131 LenP2D= 20695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00366 0.00712 0.01142 0.01269 0.01518 0.01876 0.01919 0.02058 0.02077 0.02084 0.02088 0.02106 0.02108 0.02113 0.02115 0.02119 0.02138 0.02196 0.02270 0.04263 0.04287 0.04523 0.05277 0.05514 0.08953 0.09274 0.12574 0.12642 0.15030 0.15956 0.15998 0.15999 0.16000 0.16000 0.16003 0.16009 0.16214 0.21941 0.21980 0.21998 0.22018 0.22316 0.22508 0.23442 0.24183 0.24496 0.25105 0.27389 0.28480 0.31579 0.32241 0.32409 0.32495 0.32846 0.33460 0.34101 0.34541 0.34602 0.34848 0.34920 0.34945 0.34982 0.35079 0.35213 0.35400 0.37877 0.40061 0.41623 0.41676 0.45197 0.45489 0.45870 0.45916 0.47266 0.49555 0.52682 0.77069 RFO step: Lambda=-1.18175023D-08. 1 2 0.00018432 0.00000002 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.40959 2.80449 2.73761 2.61109 2.93731 2.08430 2.08736 2.87372 2.08766 2.09076 2.67976 2.68316 2.74959 2.62197 2.06841 2.67206 2.07417 2.66893 2.07351 2.62532 2.06635 2.71099 2.06347 2.67165 2.07128 2.67406 2.07099 2.07108 2.07080 2.03153 2.10760 2.14347 1.95432 1.87525 1.89948 1.89854 1.93103 1.90387 1.93595 1.87521 1.90733 1.92651 1.93169 1.88557 2.11651 2.09547 2.07077 2.08774 2.20030 1.99514 2.12351 2.02520 2.13445 2.10845 2.08470 2.09000 2.10679 2.08082 2.09554 2.13294 2.02168 2.12855 2.06589 2.09293 2.12436 2.09567 2.09315 2.09436 2.09741 2.09196 2.09382 2.10518 2.09141 2.08659 2.08728 2.09777 2.09812 1.41585 -0.66778 -2.72703 -1.68984 2.50972 0.45047 0.01396 -3.12901 3.11884 -0.02412 3.11863 -0.02968 0.01529 -3.13301 -3.07227 -0.96522 1.07651 -1.00239 1.10466 -3.13679 1.08865 -3.08749 -1.04576 -1.73938 1.37040 2.46739 -0.70602 0.38079 -2.79262 3.11210 -0.03984 0.00188 3.13313 -3.11279 0.03923 -0.00218 -3.13335 -3.12277 0.01233 0.02030 -3.12779 -0.00079 3.13565 -3.13524 0.00119 -0.00156 3.13507 -3.13277 0.00385 0.00217 -3.13522 3.13324 -0.00415 -0.00779 3.13506 3.14069 0.00036 -0.00284 3.13749 -3.13918 0.00115 0.00149 3.13828 -3.13513 0.00166 -0.00180 -3.13858 3.13559 -0.00119 -0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00009 -0.00004 0.00004 -0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00000 0.00002 -0.00014 0.00011 0.00002 -0.00002 0.00000 0.00001 0.00009 -0.00006 -0.00001 -0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00004 0.00004 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00008 0.00001 0.00006 0.00008 0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 0.00001 0.00002 0.00018 0.00022 0.00030 0.00003 0.00008 0.00015 0.00003 0.00008 0.00015 0.00005 0.00003 -0.00006 -0.00008 -0.00007 -0.00008 -0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00008 0.00002 0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00002 -0.00008 -0.00002 -0.00009 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00008 0.00007 -0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00005 -0.00005 0.00009 -0.00005 0.00003 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00006 0.00000 0.00001 -0.00011 0.00011 0.00002 -0.00003 0.00001 0.00001 0.00009 -0.00006 -0.00002 -0.00008 0.00007 0.00003 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00005 -0.00008 -0.00004 -0.00004 0.00008 -0.00002 0.00008 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00014 0.00018 0.00028 0.00002 0.00006 0.00016 0.00002 0.00006 0.00016 0.00005 0.00003 -0.00005 -0.00007 -0.00008 -0.00010 -0.00003 -0.00006 -0.00002 -0.00004 0.00004 0.00009 0.00002 0.00007 -0.00009 -0.00010 0.00002 0.00001 0.00000 -0.00009 -0.00003 -0.00012 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 0.00007 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 2.40954 2.80444 2.73770 2.61104 2.93734 2.08426 2.08739 2.87376 2.08764 2.09075 2.67974 2.68319 2.74960 2.62197 2.06843 2.67206 2.07418 2.66891 2.07351 2.62531 2.06635 2.71100 2.06345 2.67163 2.07127 2.67406 2.07099 2.07109 2.07081 2.03146 2.10766 2.14348 1.95434 1.87513 1.89958 1.89856 1.93099 1.90388 1.93595 1.87530 1.90726 1.92649 1.93161 1.88564 2.11655 2.09547 2.07074 2.08773 2.20035 1.99510 2.12356 2.02514 2.13447 2.10847 2.08468 2.08999 2.10682 2.08080 2.09552 2.13295 2.02166 2.12856 2.06584 2.09295 2.12439 2.09567 2.09314 2.09436 2.09739 2.09197 2.09382 2.10522 2.09136 2.08660 2.08729 2.09777 2.09812 1.41577 -0.66782 -2.72707 -1.68993 2.50967 0.45042 0.01404 -3.12903 3.11892 -0.02414 3.11864 -0.02964 0.01531 -3.13297 -3.07212 -0.96504 1.07679 -1.00236 1.10472 -3.13663 1.08867 -3.08743 -1.04560 -1.73933 1.37043 2.46733 -0.70609 0.38071 -2.79272 3.11207 -0.03990 0.00186 3.13308 -3.11275 0.03932 -0.00216 -3.13328 -3.12285 0.01223 0.02032 -3.12778 -0.00079 3.13556 -3.13528 0.00108 -0.00155 3.13508 -3.13274 0.00389 0.00215 -3.13523 3.13317 -0.00421 -0.00780 3.13507 3.14069 0.00038 -0.00284 3.13748 -3.13909 0.00123 0.00149 3.13831 -3.13514 0.00168 -0.00179 -3.13860 3.13559 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000643 0.000184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355963e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 6 3 6 7 4 16 17 5 18 19 8 9 10 11 20 12 21 13 22 14 23 14 24 15 25 15 26 27 28 1.2751 1.4841 1.4487 1.3817 1.5544 1.103 1.1046 1.5207 1.1047 1.1064 1.4181 1.4199 1.455 1.3875 1.0946 1.414 1.0976 1.4123 1.0973 1.3893 1.0935 1.4346 1.0919 1.4138 1.0961 1.415 1.0959 1.096 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 6 2 2 2 4 4 16 3 3 3 5 5 18 4 4 8 1 1 2 2 2 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 4 16 17 16 17 17 5 18 19 18 19 19 8 9 9 2 10 10 11 20 20 12 21 21 13 22 22 14 23 23 14 24 24 15 25 25 15 26 26 11 27 27 13 28 28 116.3979 120.7564 122.8119 111.9744 107.4438 108.832 108.7781 110.6399 109.0838 110.9216 107.4419 109.2818 110.3806 110.6776 108.0353 121.2672 120.0617 118.6466 119.6189 126.0679 114.3132 121.6684 116.0354 122.295 120.8051 119.4444 119.7479 120.71 119.2219 120.0654 122.2086 115.8337 121.9567 118.3665 119.916 121.7169 120.0731 119.9285 119.9978 120.1725 119.8602 119.9669 120.618 119.8289 119.553 119.5926 120.1934 120.2134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 4 4 9 9 4 4 8 8 1 1 2 2 2 2 20 20 5 5 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 4 16 17 4 16 17 1 10 1 10 11 20 11 20 5 18 19 5 18 19 5 18 19 8 9 8 9 8 9 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 15 25 15 25 15 26 15 26 11 27 11 27 10 27 10 27 13 28 13 28 12 28 12 81.1222 -38.2608 -156.2471 -96.8209 143.7961 25.8098 0.7997 -179.2789 178.6965 -1.3821 178.6841 -1.7006 0.8763 -179.5084 -176.0279 -55.3031 61.6797 -57.4326 63.2922 -179.725 62.3748 -176.9004 -59.9176 -99.6591 78.5181 141.3709 -40.4519 21.8174 -160.0054 178.3102 -2.2827 0.1078 179.5149 -178.3499 2.2478 -0.1252 -179.5275 -178.9213 0.7064 1.1633 -179.209 -0.0452 179.6594 -179.6363 0.0683 -0.0893 179.6262 -179.4947 0.2209 0.1243 -179.6351 179.5216 -0.2379 -0.4465 179.626 179.9484 0.0209 -0.1627 179.765 -179.8616 0.0661 0.0855 179.8101 -179.6298 0.0948 -0.1029 -179.8276 179.6563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283765 0.000000 2.736391 1.490326 0.000000 3.514049 2.495838 1.538316 0.000000 4.558615 3.816056 2.493421 1.504062 0.000000 1.218862 1.451733 2.531569 3.405464 4.696474 0.000000 3.555897 1.389573 2.488492 3.229747 4.560660 2.481760 0.000000 5.823810 4.704789 3.420034 2.522690 1.402522 5.804732 5.137965 0.000000 4.643407 4.565313 3.223034 2.517948 1.403818 5.123357 5.565721 2.426313 0.000000 2.398536 2.449471 3.823287 4.612900 6.007788 1.451420 2.800376 7.038216 6.524180 0.000000 4.072348 2.402247 3.757698 4.447353 5.854302 2.857532 1.372113 6.458878 6.817170 2.422547 0.000000 6.908126 5.990771 4.613512 3.806060 2.425639 7.028731 6.485890 1.398068 2.796915 8.324333 7.824366 0.000000 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0.000000 4.411030 2.128582 2.647018 3.204183 4.337473 3.454297 1.096122 4.620135 5.510226 3.896158 2.160758 5.944508 6.656914 3.433233 6.844518 3.681018 2.467890 3.869223 2.735356 0.000000 6.136092 4.645998 3.571133 2.734590 2.164586 5.898209 4.778012 1.087433 3.414430 6.992172 6.050249 2.155397 3.884860 7.058860 3.407173 4.283023 3.262211 3.658082 2.434164 4.085746 0.000000 3.951836 4.385572 3.223498 2.722600 2.164967 4.634741 5.560188 3.414729 1.089839 6.034018 6.707626 3.886753 2.158648 6.904752 3.410849 2.704705 3.843524 2.559245 3.753131 5.716949 4.316934 0.000000 2.658795 3.419838 4.677398 5.425770 6.771513 2.153601 3.889281 7.896119 7.124603 1.089745 3.431281 9.142021 8.485027 2.155210 9.405147 4.678976 5.453194 5.017215 5.697977 4.984638 7.933137 6.498651 0.000000 5.157936 3.389938 4.629450 5.224572 6.586045 3.943033 2.141625 7.019650 7.656431 3.395376 1.085637 8.382742 8.920114 2.178898 9.244128 5.465594 4.731134 5.495134 4.729464 2.505390 6.465738 7.638739 4.321820 0.000000 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85929 0.96621 0.83797 1.23621 1.12436 1.06299 0.37839 0.26761 0.38595 1.15930 0.83094 0.83401 0.71788 0.97542 0.98318 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1.17439 0.81415 0.75530 0.52008 0.93608 0.91696 0.76897 0.15027 -0.02964 0.23908 0.49933 0.22253 0.51152 0.25023 0.50797 0.24671 0.51428 0.26209 0.51419 0.24038 0.52096 0.24099 0.51790 0.22777 0.51183 0.23729 0.51645 0.25076 0.51973 0.25213 0.51922 0.25022 0.51644 0.24718 0.51947 0.24735 0.0736 3.8002 -0.0574 3.8013 -75.1398 -86.8549 -92.3417 -7.0733 3.9614 1.2341 9.6390 -2.0761 -7.5629 -7.0733 3.9614 1.2341 -25.7737 24.0330 0.9919 16.5087 7.5554 -0.5968 -5.5692 -4.7102 -2.0170 -2.5924 -4445.2811 -761.5601 -177.6150 -24.9035 127.9628 -58.3944 15.3127 -19.1385 10.1853 -892.7055 -974.7894 -166.3595 2.0829 5.8472 5.6391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355936 0.000000 2.747631 1.484070 0.000000 3.257070 2.518899 1.554358 0.000000 4.297088 3.853448 2.533123 1.520709 0.000000 1.275100 1.448679 2.492563 3.244562 4.554590 0.000000 3.625810 1.381727 2.491771 3.402913 4.738432 2.485396 0.000000 5.627856 4.788031 3.474735 2.561646 1.418070 5.723103 5.386584 0.000000 4.338049 4.579344 3.267295 2.547904 1.419869 4.954840 5.687966 2.440798 0.000000 2.434658 2.439563 3.792261 4.512526 5.916367 1.455022 2.801486 7.018145 6.385592 0.000000 4.168418 2.418114 3.776766 4.601992 6.022177 2.895465 1.387485 6.710006 6.926924 2.453212 0.000000 6.713087 6.076307 4.678365 3.861888 2.462528 6.952753 6.724227 1.413994 2.823075 8.303675 8.071030 0.000000 5.671853 5.911242 4.524424 3.850799 2.461494 6.332540 6.966732 2.821135 1.412339 7.773738 8.250872 2.444790 0.000000 3.680606 2.795819 4.279584 5.052927 6.520291 2.490374 2.423751 7.430078 7.216989 1.389261 1.434595 8.779573 8.597953 0.000000 6.735277 6.556336 5.111508 4.368994 2.848669 7.216141 7.418848 2.449821 2.450716 8.637751 8.760385 1.413775 1.415050 9.301634 0.000000 2.406364 2.097704 1.102962 2.176304 2.743297 2.586976 3.300065 3.862151 2.972796 3.991417 4.464769 4.853381 4.177615 4.728728 4.985885 0.000000 3.777927 2.116806 1.104582 2.201484 2.812192 3.381412 2.599261 3.337656 3.697574 4.533431 3.972797 4.477721 4.750995 4.766136 5.079926 1.798134 0.000000 2.688409 2.703910 2.160064 1.104740 2.168671 2.915746 3.758739 3.388235 2.737317 4.143177 4.748160 4.576922 4.115517 4.894504 4.870378 2.496395 3.087061 0.000000 3.996503 2.783306 2.185374 1.106382 2.173670 3.696043 3.241262 2.686971 3.442462 4.737980 4.374590 4.089664 4.620263 5.012913 4.882204 3.088139 2.531536 1.789236 0.000000 4.461447 2.105912 2.637501 3.468058 4.610121 3.442668 1.094555 4.980074 5.710482 3.894639 2.178523 6.282654 6.875460 3.439255 7.125148 3.572150 2.307908 4.099977 3.133580 0.000000 5.986120 4.755062 3.627327 2.768735 2.178513 5.852976 5.078304 1.097604 3.436425 7.019824 6.358690 2.178136 3.918708 7.232066 3.442369 4.276348 3.324220 3.697348 2.456876 4.519429 0.000000 3.595333 4.369111 3.261604 2.741219 2.177420 4.429001 5.628090 3.434290 1.097252 5.842515 6.755165 3.920301 2.179775 6.832504 3.444992 2.728734 3.940228 2.558905 3.774049 5.853946 4.341751 0.000000 2.682649 3.420603 4.652994 5.275945 6.621873 2.167799 3.894535 7.816040 6.923002 1.093464 3.458102 9.058766 8.297463 2.175722 9.274367 4.682482 5.479411 4.732167 5.586293 4.987069 7.902249 6.242352 0.000000 5.259691 3.401011 4.642778 5.425037 6.804878 3.987275 2.151428 7.333986 7.810744 3.448343 1.091939 8.692924 9.097791 2.213023 9.494278 5.402722 4.652840 5.666471 5.042971 2.516954 6.847987 7.724697 4.374222 0.000000 7.715889 6.884001 5.524996 4.738903 3.452552 7.864454 7.380831 2.178817 3.919133 9.173426 8.721299 1.096074 3.439440 9.541494 2.179366 5.793637 5.178590 5.517151 4.783273 6.812231 2.505464 5.016345 9.978633 9.245080 0.000000 6.051031 6.624095 5.292568 4.723336 3.451522 6.870857 7.770968 3.917042 2.176468 8.307532 9.016144 3.438887 1.095922 9.243441 2.180056 4.766472 5.595080 4.828483 5.576933 7.764133 5.014605 2.507696 8.723141 9.914103 4.346645 0.000000 4.582499 3.891742 5.375539 6.110290 7.592330 3.479129 3.415744 8.492507 8.281930 2.155436 2.193215 9.853316 9.670381 1.095970 10.386264 5.803483 5.839950 5.898075 6.017637 4.352555 8.257487 7.862934 2.513261 2.549333 10.601816 10.298689 0.000000 7.748483 7.625161 6.167947 5.464797 3.944486 8.273731 8.480085 3.443790 3.444242 9.704520 9.831206 2.181256 2.182620 10.381846 1.095822 5.988563 6.085203 5.945883 5.958846 8.152358 4.348092 4.350974 10.322893 10.551948 2.512888 2.513906 11.468717 0.000000 1.7948927 0.2636020 0.2359408 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6121 LenP2D= 20626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.023253451080 -632.100516957182 -0.077263506101 -632.162771858821 -0.062254901640 -631.798935627272 0.363836231549 -632.293413163784 -0.494477536512 -632.313632214130 -0.020219050346 -632.315911787601 -0.002279573471 -632.316039782660 -0.000127995059 -632.316060237314 -0.000020454654 -632.316062224250 -0.000001986937 -632.316089672606 -0.000027448355 -632.316089860745 -0.000000188139 -632.316089949943 -0.000000089198 -632.316090103151 -0.000000153208 -632.316090128677 -0.000000025526 -632.316090130528 -0.000000001851 -632.316090130597 -0.000000000069 -632.316090130604 -0.000000000007 -632.316090131 18 6.296608189333e+02 -3.249041140892e+03 1.098136050086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89622190e-02 1.49510627e+00 -2.25706943e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029986903 -0.072343469 0.003485301 -0.003251286 0.017811294 0.003400024 -0.006342636 -0.009715946 0.007090688 -0.004167394 -0.002834530 -0.010534556 -0.008175816 0.002332534 -0.006605440 -0.015818428 0.055446154 -0.001119023 0.011596814 -0.004964716 0.002851643 -0.000134809 0.003259223 0.000593488 -0.002500977 -0.004909485 0.000488978 0.005337277 -0.019521494 0.000632476 -0.011187389 0.006763892 -0.002620374 0.006088437 0.009482137 0.001711372 0.004422205 -0.010135023 0.001771375 -0.009102047 0.016996916 -0.001612518 0.009841393 -0.000763408 0.002113990 -0.004337035 0.009154326 -0.005883813 -0.002676464 0.000354046 -0.003804187 -0.000648953 0.000426824 0.005399258 0.000319037 0.001490687 0.003536844 0.000949660 -0.002028666 0.000590203 -0.003490838 0.005283039 -0.001432888 -0.003084094 -0.003530601 -0.001143528 -0.001830882 -0.002117774 -0.000363717 0.000366859 0.005468080 0.000171926 0.003056992 0.004011557 0.000439965 0.002206096 -0.004089282 0.000449197 -0.002719175 -0.001033542 -0.000611049 0.005296550 -0.000292773 0.001004363 0.072343469 0.012038262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.325263838491 -632.325280754105 -0.000016915615 -632.325280005787 0.000000748318 -632.325280906150 -0.000000900362 -632.325280930147 -0.000000023997 -632.325280947806 -0.000000017659 -632.325280948376 -0.000000000570 -632.325280948388 -0.000000000011 -632.325280948398 -0.000000000010 -632.325280948 9 6.290802642663e+02 -3.238409519668e+03 1.093188146241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724373 -14.064876 -9.996598 -9.963554 -9.944421 -9.929608 -9.918508 -9.916346 -9.913194 -9.907047 -9.906311 -9.905941 -9.905740 -9.905423 -9.902335 -0.944033 -0.880921 -0.779264 -0.758642 -0.713673 -0.689578 -0.673316 -0.660311 -0.601256 -0.588369 -0.553778 -0.545464 -0.523090 -0.481008 -0.462441 -0.459115 -0.434423 -0.421626 -0.413945 -0.406403 -0.398874 -0.380593 -0.372622 -0.370228 -0.358994 -0.350306 -0.333770 -0.333238 -0.318646 -0.316008 -0.300480 -0.300136 -0.293117 -0.266683 -0.225749 -0.219695 -0.201466 -0.191756 -0.077295 -0.038080 -0.037049 -0.030505 0.071242 0.072947 0.086337 0.092910 0.097668 0.104580 0.108019 0.118793 0.128106 0.130927 0.136887 0.139135 0.147278 0.155544 0.161386 0.165148 0.183405 0.193187 0.203062 0.212336 0.218786 0.222499 0.233366 0.245200 0.253608 0.259085 0.268693 0.271218 0.281940 0.295390 0.303071 0.314176 0.325529 0.328676 0.334245 0.338715 0.345210 0.350436 0.350733 0.355461 0.367439 0.370912 0.377661 0.387295 0.392972 0.402952 0.404614 0.407632 0.417820 0.431012 0.433263 0.445047 0.449923 0.470088 0.480857 0.486641 0.500468 0.521965 0.525319 0.542039 0.555891 0.572648 0.596206 0.608531 0.611392 0.629885 0.635870 0.661299 0.666189 0.678047 0.734732 0.740752 0.759307 0.777157 0.812263 0.856147 0.870045 0.882681 0.909721 0.915584 0.920438 0.926052 0.935985 0.951403 0.973072 1.019613 1.037216 1.041206 1.074280 1.078141 1.107438 1.116951 1.159117 1.164597 1.208389 1.229380 1.260646 1.295695 1.318252 1.359914 1.427597 1.485192 1.501651 1.732167 22.278975 22.342253 22.468332 22.516205 22.537250 22.554439 22.568169 22.627812 22.640782 22.675167 22.682744 22.713816 22.776424 31.478601 41.587147 29.117716 22.045339 15.957595 15.956149 15.957875 15.956240 15.955305 15.955740 15.954520 15.955981 15.956191 15.954948 15.956148 15.956306 15.954803 2.275583 2.228330 1.471146 1.541352 1.539577 1.761843 1.603828 1.642044 1.551625 1.539634 1.600439 1.437920 1.421827 1.180666 1.252822 1.123183 1.386027 1.203375 1.300963 1.303055 1.255789 1.302520 1.438508 1.342139 1.382692 1.161875 1.634505 1.771063 1.189565 1.088463 1.440105 1.397547 1.365736 1.339965 1.131810 1.205952 2.366753 1.769051 1.599648 1.372904 1.439736 1.766915 1.548192 1.676860 1.181013 1.527358 1.237276 1.328939 1.448119 1.284675 1.179828 1.125490 1.560836 1.257683 1.281110 1.213136 1.237593 1.295687 1.319535 1.534056 1.634331 1.102994 1.161856 1.024428 1.401930 1.387047 1.282340 1.702838 1.239845 1.384521 1.464079 1.404910 1.468918 1.418646 1.559858 1.600210 1.905414 1.741253 1.943674 1.693842 1.676304 1.790663 1.892867 1.675162 1.445844 1.793951 1.696873 1.624194 1.934597 2.086368 1.828639 1.913897 2.112929 2.362550 1.698370 1.955884 2.084998 2.195693 1.995507 1.781294 1.802954 2.144427 3.126813 2.349643 1.751095 3.102293 2.343604 3.105167 1.924927 2.352624 1.762308 1.922204 2.299059 2.648168 2.502090 2.504895 2.600595 2.747007 2.741199 2.891266 2.912636 2.974723 2.863277 2.959404 2.846810 2.919079 2.964027 2.897466 3.037970 3.068106 2.827706 2.894031 2.697988 2.567296 2.579459 2.551967 2.738313 2.684698 2.764008 2.736125 2.735574 3.021607 2.824928 3.286168 3.291632 5.217865 57.408404 57.405923 57.405113 57.411122 57.399897 57.406305 57.401672 57.396138 57.397988 57.391120 57.388325 57.385929 57.381353 80.073009 105.842759 6.290802642663D+02 PT1332.500S 2018-04-22T02:23:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.251377 -0.160327 -0.414780 -0.575351 0.514297 0.176303 -0.129304 -0.438823 -0.397732 -0.339650 -0.273326 -0.226020 -0.232698 -0.140653 -0.245643 0.278145 0.238248 0.245319 0.223628 0.245435 0.238049 0.254326 0.250879 0.232795 0.228142 0.230562 0.236376 0.233179 0.00000 -9.92961 -9.91851 -9.91635 -9.91319 -9.90705 -9.90631 -9.90594 -9.90574 -9.90542 -9.90233 -0.94403 -0.88092 -0.77926 -0.75864 -0.71367 -0.68958 -0.67332 -0.66031 -0.60126 -0.58837 -0.55378 -0.54546 -0.52309 -0.48101 -0.46244 -0.45912 -0.43442 -0.42163 -0.41394 -0.40640 -0.39887 -0.38059 -0.37262 -0.37023 -0.35899 -0.35031 -0.33377 -0.33324 -0.31865 -0.31601 -0.30048 -0.30014 -0.29312 -0.26668 -0.22575 -0.21969 -0.20147 -0.19176 -0.07730 -0.03808 -0.03705 -0.03051 0.07124 0.07295 0.08634 0.09291 0.09767 0.10458 0.10802 0.11879 0.12811 0.13093 0.13689 0.13914 0.14728 0.15554 0.16139 0.16515 0.18341 0.19319 0.20306 0.21234 0.21879 0.22250 0.23337 0.24520 0.25361 0.25909 0.26869 0.27122 0.28194 0.29539 0.30307 0.31418 0.32553 0.32868 0.33425 0.33871 0.34521 0.35044 0.35073 0.35546 0.36744 0.37091 0.37766 0.38730 0.39297 0.40295 0.40461 0.40763 0.41782 0.43101 0.43326 0.44505 0.44992 0.47009 0.48086 0.48664 0.50047 0.52196 0.52532 0.54204 0.55589 0.57265 0.59621 0.60853 0.61139 0.62988 0.63587 0.66130 0.66619 0.67805 0.73473 0.74075 0.75931 0.77716 0.81226 0.85615 0.87004 0.88268 0.90972 0.91558 0.92044 0.92605 0.93598 0.95140 0.97307 1.01961 1.03722 1.04121 1.07428 1.07814 1.10744 1.11695 1.15912 1.16460 1.20839 1.22938 1.26065 1.29570 1.31825 1.35991 1.42760 1.48519 1.50165 1.73217 22.27898 22.34225 22.46833 22.51620 22.53725 22.55444 22.56817 22.62781 22.64078 22.67517 22.68274 22.71382 22.77642 31.47860 41.58715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72437 -14.06488 -9.99660 -9.96355 -9.94442 -9.92961 -9.91851 -9.91635 -9.91319 -9.90705 -9.90631 -9.90594 -9.90574 -9.90542 -9.90233 -0.94403 -0.88092 -0.77926 -0.75864 -0.71367 -0.68958 -0.67332 -0.66031 -0.60126 -0.58837 -0.55378 -0.54546 -0.52309 -0.48101 -0.46244 -0.45912 -0.43442 -0.42163 -0.41394 -0.40640 -0.39887 -0.38059 -0.37262 -0.37023 -0.35899 -0.35031 -0.33377 -0.33324 -0.31865 -0.31601 -0.30048 -0.30014 -0.29312 -0.26668 -0.22575 -0.21969 -0.20147 -0.19176 -0.07730 -0.03808 -0.03705 -0.03051 0.07124 0.07295 0.08634 0.09291 0.09767 0.10458 0.10802 0.11879 0.12811 0.13093 0.13689 0.13914 0.14728 0.15554 0.16139 0.16515 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85920 0.96948 0.86630 1.21240 1.09562 1.07074 0.38281 0.29807 0.40623 1.15929 0.83095 0.83486 0.70731 0.98208 0.98918 1.08924 0.12128 0.03757 0.38651 1.17434 0.81418 0.73819 0.64372 0.73862 0.98449 0.90575 0.02621 0.24860 0.13000 1.17425 0.81414 0.72277 0.69571 0.86366 0.94594 0.87115 0.07581 0.26883 0.13260 1.17442 0.81399 0.75591 0.39866 0.89226 0.91531 0.76758 -0.14627 -0.24928 0.18066 1.17453 0.81410 0.79149 0.22340 0.90978 0.81091 0.77624 0.05139 0.07722 0.17650 1.17441 0.81424 0.76755 0.44478 0.93613 0.85737 0.79306 0.05376 0.08771 0.21617 1.17440 0.81405 0.75167 0.55256 0.91193 0.92312 0.77479 0.08089 0.18679 0.25350 1.17439 0.81404 0.75180 0.56104 0.91849 0.92634 0.76712 0.09461 0.15054 0.23434 1.17436 0.81413 0.75208 0.54684 0.88742 0.94245 0.79164 0.08517 0.09185 0.24772 1.17430 0.81425 0.74474 0.53082 0.89933 0.92701 0.81565 0.00724 0.10445 0.23999 1.17442 0.81416 0.75582 0.51834 0.91334 0.92681 0.76229 0.05333 0.07622 0.22992 1.17442 0.81415 0.75585 0.52292 0.91014 0.93172 0.76058 0.00883 0.11166 0.23770 1.17446 0.81415 0.76280 0.50387 0.93936 0.91073 0.74146 0.13582 -0.05991 0.22314 1.17442 0.81418 0.75509 0.53302 0.92867 0.90684 0.76674 0.14550 -0.02304 0.24011 0.50772 0.21317 0.51476 0.26178 0.50883 0.22893 0.51386 0.27272 0.51465 0.24218 0.51664 0.25393 0.51403 0.23088 0.50987 0.24074 0.51279 0.25398 0.51625 0.25996 0.51597 0.25776 0.51435 0.24996 0.51592 0.25588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.293356 -0.138270 -0.404105 -0.564875 0.496759 0.194436 -0.145181 -0.423708 -0.392712 -0.333670 -0.257777 -0.224651 -0.227977 -0.145876 -0.241528 0.279110 0.223457 0.262245 0.213420 0.243169 0.229426 0.255093 0.249387 0.233230 0.223788 0.226270 0.235688 0.228208 0.00000 -2.21353900e-01 1.58714391e+00 2.17604309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5626 4.0341 0.5531 4.1105 -73.5509 -86.4623 -92.4992 -6.6361 3.0200 0.2668 10.6199 -2.2915 -8.3283 -6.6361 3.0200 0.2668 -35.3621 21.5511 5.3544 11.1415 7.3404 3.0186 -7.5030 -4.2303 4.5853 -7.3175 -4465.4574 -747.3157 -191.6114 10.6713 126.1501 -21.2844 -8.3404 -21.2126 -9.0034 -887.9055 -986.7889 -163.8632 -4.0967 -6.5309 17.0774 0 -632.3252809 5.353E-9 1.406E-5 7.8956076,-1.7036844,-6.1919232,-4.933786,2.2453091,0.1983636 C01 [X(C13H13N1O1)] -0.2213539 1.5871439 0.2176043 @ -0.000008748 0.000025186 0.000011356 0.000019241 0.000057589 0.000022098 -0.000020427 -0.000007401 0.000006909 -0.000018595 -0.000017125 -0.000016452 -0.000002994 0.000022770 -0.000009354 0.000004210 -0.000054768 -0.000021418 -0.000004141 -0.000036324 -0.000008537 0.000005191 -0.000023479 0.000003047 0.000022327 -0.000003197 0.000011475 -0.000013297 0.000013753 0.000006064 -0.000013489 0.000024881 -0.000008120 0.000005374 -0.000007319 0.000000489 -0.000014450 -0.000014445 0.000002317 0.000017555 0.000002869 0.000003273 -0.000002839 0.000003682 -0.000004196 -0.000013999 0.000010542 -0.000005639 0.000012416 0.000009889 0.000001711 0.000007180 -0.000001923 0.000002405 0.000007774 0.000002359 0.000008144 0.000013262 0.000006535 -0.000003404 0.000000007 0.000000900 -0.000007019 -0.000003745 -0.000005429 0.000000863 -0.000001790 0.000002750 0.000002710 0.000006627 0.000000964 -0.000000148 0.000000731 -0.000005797 -0.000003152 -0.000002251 -0.000002769 0.000004832 -0.000001705 0.000000782 -0.000002765 0.000000574 -0.000005473 0.000002510 186.14519999999993 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000296919 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22548.inp" -scrdir="/scratch/" chk=000296919-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 000296919 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000061 0.000019 0.044076 0.018257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.8158500100 176 412 176 53 53 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355935 0.000000 2.747631 1.484070 0.000000 3.257070 2.518899 1.554358 0.000000 4.297089 3.853448 2.533122 1.520709 0.000000 1.275099 1.448679 2.492563 3.244561 4.554590 0.000000 3.625809 1.381727 2.491771 3.402913 4.738432 2.485396 0.000000 5.627856 4.788031 3.474735 2.561646 1.418070 5.723103 5.386584 0.000000 4.338049 4.579343 3.267294 2.547904 1.419869 4.954839 5.687966 2.440798 0.000000 2.434658 2.439564 3.792262 4.512526 5.916368 1.455023 2.801486 7.018145 6.385592 0.000000 4.168417 2.418115 3.776767 4.601992 6.022177 2.895465 1.387485 6.710006 6.926924 2.453212 0.000000 6.713086 6.076307 4.678365 3.861888 2.462527 6.952752 6.724226 1.413993 2.823075 8.303675 8.071030 0.000000 5.671853 5.911242 4.524424 3.850799 2.461494 6.332540 6.966731 2.821135 1.412340 7.773739 8.250873 2.444790 0.000000 3.680606 2.795820 4.279584 5.052927 6.520292 2.490375 2.423751 7.430078 7.216989 1.389261 1.434594 8.779573 8.597954 0.000000 6.735277 6.556336 5.111508 4.368994 2.848668 7.216141 7.418847 2.449820 2.450716 8.637751 8.760385 1.413775 1.415050 9.301634 0.000000 2.406364 2.097703 1.102962 2.176304 2.743297 2.586975 3.300064 3.862151 2.972795 3.991417 4.464769 4.853381 4.177616 4.728728 4.985885 0.000000 3.777927 2.116806 1.104583 2.201485 2.812191 3.381412 2.599261 3.337656 3.697573 4.533432 3.972798 4.477721 4.750995 4.766137 5.079925 1.798134 0.000000 2.688409 2.703910 2.160064 1.104740 2.168672 2.915746 3.758739 3.388235 2.737316 4.143177 4.748161 4.576922 4.115518 4.894505 4.870378 2.496396 3.087061 0.000000 3.996502 2.783305 2.185374 1.106382 2.173670 3.696043 3.241262 2.686971 3.442462 4.737980 4.374591 4.089663 4.620263 5.012913 4.882204 3.088139 2.531536 1.789235 0.000000 4.461446 2.105912 2.637501 3.468058 4.610121 3.442668 1.094555 4.980075 5.710482 3.894640 2.178523 6.282654 6.875460 3.439255 7.125148 3.572150 2.307908 4.099978 3.133580 0.000000 5.986121 4.755063 3.627327 2.768736 2.178513 5.852976 5.078304 1.097604 3.436424 7.019824 6.358691 2.178135 3.918708 7.232066 3.442369 4.276349 3.324220 3.697348 2.456877 4.519430 0.000000 3.595333 4.369111 3.261604 2.741218 2.177420 4.429001 5.628090 3.434290 1.097252 5.842516 6.755165 3.920301 2.179775 6.832504 3.444992 2.728734 3.940228 2.558905 3.774049 5.853945 4.341751 0.000000 2.682649 3.420604 4.652994 5.275945 6.621874 2.167800 3.894536 7.816041 6.923002 1.093464 3.458102 9.058766 8.297464 2.175723 9.274368 4.682482 5.479412 4.732167 5.586293 4.987070 7.902250 6.242352 0.000000 5.259691 3.401012 4.642779 5.425037 6.804879 3.987276 2.151429 7.333987 7.810744 3.448344 1.091940 8.692924 9.097791 2.213023 9.494279 5.402722 4.652841 5.666472 5.042971 2.516954 6.847988 7.724698 4.374223 0.000000 7.715889 6.884000 5.524995 4.738903 3.452551 7.864453 7.380830 2.178817 3.919132 9.173426 8.721299 1.096074 3.439439 9.541493 2.179366 5.793637 5.178589 5.517151 4.783273 6.812230 2.505463 5.016345 9.978633 9.245080 0.000000 6.051031 6.624095 5.292568 4.723336 3.451522 6.870857 7.770968 3.917042 2.176469 8.307532 9.016144 3.438887 1.095922 9.243442 2.180056 4.766472 5.595080 4.828483 5.576933 7.764133 5.014605 2.507696 8.723142 9.914103 4.346645 0.000000 4.582498 3.891743 5.375539 6.110290 7.592331 3.479130 3.415745 8.492508 8.281930 2.155435 2.193215 9.853315 9.670381 1.095970 10.386265 5.803483 5.839950 5.898076 6.017638 4.352555 8.257488 7.862935 2.513261 2.549334 10.601816 10.298689 0.000000 7.748483 7.625161 6.167946 5.464797 3.944485 8.273730 8.480085 3.443790 3.444242 9.704521 9.831205 2.181256 2.182619 10.381846 1.095822 5.988563 6.085202 5.945883 5.958846 8.152358 4.348092 4.350974 10.322894 10.551948 2.512888 2.513907 11.468717 0.000000 C13H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,14,11,8,9,10,4,7,3,5,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7948931 0.2636019 0.2359408 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= 6786 NPrTT= 34807 LenC2= 6121 LenP2D= 20626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.040938541979 -632.103246274714 -0.062307732735 -632.158428013206 -0.055181738492 -631.770396178218 0.388031834989 -632.305937010015 -0.535540831797 -632.319400828554 -0.013463818539 -632.324986392714 -0.005585564160 -632.325217755779 -0.000231363064 -632.325246417391 -0.000028661613 -632.325248604397 -0.000002187005 -632.325274326485 -0.000025722089 -632.325274349374 -0.000000022889 -632.325274497680 -0.000000148306 -632.325274659827 -0.000000162146 -632.325274672054 -0.000000012227 -632.325274673308 -0.000000001254 -632.325274673343 -0.000000000035 -632.325274673353 -0.000000000010 -632.325274673 18 6.290803455328e+02 -3.238409666220e+03 1.093188196004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 4.05D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.14D+02 2.01D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 5.65D-01 7.36D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 1.83D-04 1.18D-03. 56 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 2.65D-08 1.54D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 3.11D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 6.76D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.024 6.732 153.772 -16.198 -0.380 72.794 351.171 26.165 362.449 -40.911 1.259 116.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.500S 2018-04-22T02:29:08.000+02:00 -18.72437 -14.06487 -9.99660 -9.96355 -9.94442 -9.92960 -9.91851 -9.91635 -9.91319 -9.90705 -9.90631 -9.90594 -9.90574 -9.90542 -9.90233 -0.94403 -0.88092 -0.77926 -0.75864 -0.71367 -0.68958 -0.67332 -0.66031 -0.60126 -0.58837 -0.55378 -0.54546 -0.52309 -0.48101 -0.46244 -0.45911 -0.43442 -0.42163 -0.41394 -0.40640 -0.39887 -0.38059 -0.37262 -0.37023 -0.35900 -0.35030 -0.33377 -0.33324 -0.31865 -0.31601 -0.30048 -0.30014 -0.29312 -0.26668 -0.22575 -0.21970 -0.20147 -0.19176 -0.07729 -0.03808 -0.03705 -0.03051 0.07124 0.07295 0.08634 0.09291 0.09767 0.10459 0.10802 0.11879 0.12811 0.13093 0.13689 0.13913 0.14728 0.15555 0.16139 0.16515 0.18341 0.19318 0.20306 0.21234 0.21879 0.22250 0.23336 0.24520 0.25361 0.25909 0.26869 0.27123 0.28193 0.29540 0.30307 0.31418 0.32553 0.32867 0.33426 0.33872 0.34522 0.35044 0.35074 0.35547 0.36743 0.37093 0.37766 0.38730 0.39298 0.40297 0.40463 0.40764 0.41783 0.43101 0.43327 0.44505 0.44993 0.47009 0.48086 0.48665 0.50047 0.52197 0.52531 0.54205 0.55589 0.57265 0.59616 0.60852 0.61139 0.62988 0.63587 0.66132 0.66621 0.67805 0.73472 0.74075 0.75930 0.77714 0.81226 0.85614 0.87004 0.88268 0.90972 0.91558 0.92043 0.92605 0.93598 0.95140 0.97307 1.01961 1.03721 1.04122 1.07427 1.07815 1.10743 1.11695 1.15912 1.16460 1.20839 1.22938 1.26065 1.29570 1.31825 1.35991 1.42760 1.48520 1.50166 1.73217 22.27898 22.34225 22.46833 22.51620 22.53725 22.55444 22.56817 22.62781 22.64078 22.67517 22.68274 22.71382 22.77642 31.47860 41.58715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.293335 -0.138233 -0.404130 -0.564847 0.496794 0.194380 -0.145172 -0.423745 -0.392692 -0.333637 -0.257805 -0.224655 -0.227984 -0.145882 -0.241519 0.279108 0.223467 0.262237 0.213408 0.243166 0.229433 0.255088 0.249372 0.233240 0.223788 0.226274 0.235684 0.228197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.293335 -0.138233 0.098446 -0.089203 0.496794 0.194380 0.097994 -0.194312 -0.137604 -0.084265 -0.024564 -0.000867 -0.001710 0.089802 -0.013322 0.00000 -2.38646847e-01 -1.59095899e+00 -1.64938381e-01 2.09023738e+02 6.73241089e+00 1.53771624e+02 -1.61983217e+01 -3.80160609e-01 7.27942042e+01 -4.3311 -1.1124 -0.0008 -0.0006 -0.0002 8.3603 27.2697 28.7521 54.1566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3383 28.4915 54.1064 85.2355 108.9741 160.3040 243.1571 295.5773 327.5454 364.6062 404.4194 425.5889 463.6022 502.6448 526.9591 538.0099 572.0097 609.9895 617.6046 705.3800 718.0869 730.6829 756.2222 760.5606 791.0553 823.0685 844.8211 857.3672 873.4434 922.1199 927.4522 978.6286 983.3479 989.1887 991.5667 995.5135 1021.5504 1026.0130 1028.6530 1073.2786 1105.9858 1127.7942 1169.8791 1172.1787 1187.4967 1191.5026 1217.8032 1224.2385 1275.0174 1301.1024 1329.0638 1347.1180 1358.3384 1382.8730 1385.1374 1441.5346 1444.1780 1461.0398 1481.4417 1484.7928 1542.4432 1565.6454 1593.4196 1614.4984 1650.2622 3001.1589 3024.1027 3061.7874 3097.9335 3112.7778 3119.7621 3132.3166 3138.6897 3144.4291 3151.1633 3162.4653 3179.9281 3192.5959 4.3983 4.3987 4.4901 3.3822 5.0531 5.7130 4.8023 3.3418 2.3849 3.2043 2.8340 3.7183 5.2612 3.0813 2.9338 5.5384 6.6179 5.6244 6.3445 2.0600 2.7265 3.2860 1.4887 1.9031 1.3613 3.1369 1.5248 1.2485 4.3826 1.4940 1.3520 1.3851 1.3071 4.2719 2.6845 1.3326 2.9145 2.2444 2.6715 1.8508 1.6856 1.5042 2.3198 1.0706 1.1162 1.1560 2.2839 1.9444 1.3386 1.3628 1.2631 1.4404 1.3795 6.8652 1.7327 2.1555 1.6423 1.4411 1.2779 1.8023 6.9321 5.2029 6.0386 6.1266 7.0348 1.0600 1.0604 1.1007 1.1060 1.0874 1.0869 1.0910 1.0889 1.0959 1.0906 1.1015 1.0945 1.0997 0.0018 0.0021 0.0077 0.0145 0.0354 0.0865 0.1673 0.1720 0.1507 0.2510 0.2731 0.3968 0.6662 0.4587 0.4800 0.9445 1.2758 1.2330 1.4258 0.6039 0.8283 1.0337 0.5016 0.6486 0.5019 1.2521 0.6412 0.5407 1.9699 0.7485 0.6852 0.7815 0.7447 2.4628 1.5551 0.7781 1.7920 1.3920 1.6655 1.2562 1.2148 1.1272 1.8706 0.8667 0.9274 0.9669 1.9956 1.7170 1.2822 1.3592 1.3145 1.5401 1.4996 7.7351 1.9587 2.6390 2.0181 1.8125 1.6524 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