Gaussian 09 GINC-KIMIK2035 CBGUSER 000263256 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,10,12,11,14,8,9,5,13,4,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5s7;s3;s4;s5;s6;s1s9;s11s13;s10;s12s15;s1;s8;s9;s10;s11;s12;s14;s15;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6071.inp" -scrdir="/scratch/" chk=000263256.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 000263256 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 16 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 13 17 7 26 27 4 5 9 6 10 8 11 7 12 8 18 13 19 15 20 14 21 16 22 14 23 16 24 25 28 29 30 1.3819 1.4463 1.4222 1.0115 1.0114 1.4612 1.4177 1.4116 1.4152 1.4204 1.4395 1.4197 1.465 1.4189 1.3696 1.0872 1.3926 1.0894 1.3816 1.0923 1.3823 1.0902 1.3824 1.09 1.4138 1.0848 1.4117 1.089 1.0886 1.0935 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 13 7 7 26 4 4 5 3 3 6 3 3 8 4 4 7 2 2 6 5 5 7 3 3 13 4 4 15 5 5 14 6 6 16 1 1 9 11 11 13 10 10 16 12 12 15 1 1 1 28 28 29 1 2 2 2 3 3 3 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 16 16 16 17 17 17 17 17 17 17 26 27 27 5 9 9 6 10 10 8 11 11 7 12 12 6 8 8 7 18 18 13 19 19 15 20 20 14 21 21 16 22 22 9 14 14 13 23 23 16 24 24 15 25 25 28 29 30 29 30 30 117.8574 115.1292 115.6758 111.1688 119.0559 121.6964 119.2474 120.2037 120.9714 118.8243 120.032 119.5689 120.3981 118.8739 119.228 121.8977 119.0754 120.1193 120.6857 121.1377 117.632 121.2265 119.5781 120.9687 119.4531 121.0746 118.9092 120.016 121.2777 118.9029 119.8193 120.9064 119.6748 119.4136 113.0274 125.0375 121.9351 118.3924 120.5448 121.0628 119.9902 120.5296 119.4798 119.9711 120.5436 119.4849 110.417 110.4182 101.7307 112.0075 110.9168 110.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 17 17 13 13 13 26 26 27 27 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 8 8 4 4 12 12 4 4 7 7 2 2 6 6 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 1 1 9 9 10 10 24 24 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 17 17 17 7 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 9 14 28 29 30 6 8 6 8 6 10 6 10 8 11 8 11 13 19 13 19 7 12 7 12 15 20 15 20 7 18 7 18 14 21 14 21 2 8 2 8 16 22 16 22 5 18 5 18 1 14 1 14 16 24 16 24 13 23 13 23 15 25 15 25 11 23 11 23 12 25 12 25 179.5182 -0.53 62.3917 -62.0258 -179.8097 162.8177 -21.1299 30.8998 -153.0478 0.1228 179.8514 -179.689 0.0396 0.804 -179.5582 -179.3796 0.2582 179.6497 -0.2267 -0.1617 179.9619 -0.8595 178.9045 179.4062 -0.8299 -179.3457 0.5011 0.3865 -179.7667 -0.9969 179.6975 179.3684 0.0627 -0.1841 179.7433 179.4523 -0.6203 176.7185 0.6892 -3.0388 -179.0682 0.7095 -178.4533 -179.534 1.3032 -175.7492 3.5315 0.2388 179.5195 179.94 -0.0135 -0.1817 179.8648 0.2012 179.9826 -179.6439 0.1375 0.01 179.9554 -179.9168 0.0287 -0.122 -179.8909 179.0429 -0.7259 -179.8573 0.1976 0.0904 -179.8547 -0.3372 179.4341 179.8791 -0.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7506 LenP2D= 25175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00938 0.01081 0.01494 0.01551 0.01678 0.01711 0.01720 0.01778 0.01805 0.01931 0.01949 0.01973 0.01986 0.01992 0.02018 0.02055 0.02070 0.02072 0.02101 0.02119 0.02133 0.02154 0.02173 0.02214 0.09959 0.10595 0.15302 0.15933 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16031 0.16057 0.16088 0.16169 0.16648 0.21999 0.22547 0.22623 0.23472 0.23701 0.24549 0.24722 0.24947 0.25001 0.25764 0.27594 0.28997 0.33911 0.34401 0.34472 0.34582 0.34800 0.34809 0.34936 0.34972 0.35032 0.35174 0.35472 0.36792 0.37192 0.38009 0.38551 0.39478 0.40139 0.40346 0.40997 0.42266 0.42541 0.43228 0.43970 0.44302 0.45927 0.45995 0.46975 0.47283 0.48335 0.49253 0.50381 0.51035 RFO step: Lambda=-5.09020618D-08. 1 2 0.00026137 0.00000005 0.00000853 0.00000853 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A49 A50 A51 A52 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 D70 D71 D72 D73 2.66431 2.76359 2.64088 1.91898 1.91427 2.77263 2.72861 2.68681 2.72999 2.69961 2.71485 2.69857 2.76853 2.70195 2.63304 2.07440 2.65524 2.06552 2.64714 2.06708 2.64666 2.07198 2.64676 2.07089 2.69432 2.06734 2.68589 2.06988 2.06999 2.09397 2.09397 2.07914 2.05037 2.09044 2.13383 2.05892 2.06381 2.14756 2.07181 2.09867 2.12389 2.06062 2.09977 2.07371 2.10971 2.08771 2.07569 2.11978 2.09524 2.10361 2.08433 2.13207 2.06370 2.08741 2.11643 2.12475 2.04200 2.12922 2.08489 2.06908 2.12668 2.07144 2.08507 2.12326 2.10409 2.05584 2.01469 2.16749 2.10101 2.07673 2.09253 2.11393 2.09120 2.09562 2.09636 2.08638 2.09779 2.09902 1.94665 1.94665 1.83487 1.91003 1.91207 1.91207 -3.14136 0.00031 1.07058 -1.07102 3.14137 -3.14134 0.00020 -0.00246 3.13907 -0.00006 3.14150 -3.14157 -0.00001 -0.00007 -3.14157 3.14144 -0.00005 3.14157 0.00007 0.00006 -3.14144 0.00001 3.14148 -3.14155 -0.00008 -3.14148 0.00010 0.00007 -3.14153 0.00027 -3.14124 -3.14142 0.00025 -0.00001 -3.14158 -3.14150 0.00011 -3.14147 0.00018 0.00025 -3.14128 0.00004 3.14152 3.14150 -0.00020 3.14133 -0.00034 -0.00032 3.14119 -3.14153 -0.00002 -0.00003 3.14149 -0.00002 -3.14155 3.14158 0.00005 0.00005 -3.14157 -3.14155 0.00001 0.00002 -3.14156 -3.14147 0.00014 3.14147 -0.00009 -0.00004 3.14158 -0.00003 3.14155 3.14151 -0.00010 0.00006 0.00000 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00068 0.00089 -0.00001 -0.00004 -0.00007 -0.00010 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00009 0.00013 0.00008 0.00016 0.00011 -0.00004 -0.00008 -0.00007 -0.00011 -0.00007 -0.00006 -0.00006 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00021 0.00005 -0.00016 -0.00006 -0.00010 -0.00011 -0.00015 -0.00003 -0.00004 0.00018 0.00018 -0.00001 0.00001 0.00005 0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00007 0.00002 0.00008 0.00003 0.00006 0.00000 -0.00005 -0.00009 -0.00009 -0.00005 -0.00006 -0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00008 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00001 -0.00004 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00005 0.00008 -0.00011 0.00003 -0.00004 -0.00004 0.00008 -0.00006 -0.00001 0.00007 0.00004 0.00001 -0.00004 0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00006 -0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00004 0.00003 -0.00006 0.00004 0.00000 -0.00003 0.00003 0.00005 0.00005 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00008 0.00008 0.00000 0.00005 -0.00012 -0.00024 0.00004 -0.00007 -0.00004 0.00013 -0.00010 0.00006 0.00002 -0.00001 0.00008 0.00005 0.00000 -0.00002 -0.00006 -0.00009 0.00008 0.00028 -0.00008 0.00012 -0.00020 -0.00014 -0.00004 0.00002 -0.00005 -0.00007 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00022 -0.00011 -0.00042 -0.00031 -0.00013 -0.00017 0.00007 0.00003 0.00020 0.00023 0.00009 0.00011 -0.00001 0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00010 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 0.00006 -0.00006 0.00009 -0.00002 0.00007 0.00004 0.00003 0.00000 0.00002 0.00014 0.00000 0.00011 0.00014 -0.00001 -0.00011 -0.00012 -0.00012 -0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00003 -0.00008 0.00014 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00008 0.00000 -0.00003 -0.00001 -0.00009 -0.00004 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00008 0.00000 -0.00007 0.00007 0.00004 -0.00006 0.00002 0.00005 -0.00004 -0.00001 -0.00005 -0.00003 0.00008 -0.00008 -0.00001 0.00010 0.00004 -0.00005 0.00001 0.00004 0.00003 -0.00006 -0.00002 -0.00004 0.00005 -0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00002 0.00001 -0.00008 0.00007 -0.00012 0.00009 0.00003 -0.00005 -0.00007 0.00012 0.00003 -0.00011 0.00008 -0.00002 -0.00005 0.00007 0.00005 0.00005 0.00003 0.00002 -0.00007 -0.00008 -0.00005 -0.00011 0.00012 0.00003 0.00008 -0.00031 -0.00020 0.00071 0.00082 -0.00004 0.00009 -0.00017 -0.00004 -0.00001 -0.00005 0.00011 0.00007 0.00003 -0.00006 -0.00009 -0.00018 0.00021 0.00035 0.00008 0.00023 -0.00024 -0.00021 -0.00011 -0.00008 -0.00011 -0.00013 -0.00007 -0.00009 0.00001 0.00000 -0.00004 -0.00005 -0.00022 -0.00032 -0.00037 -0.00047 -0.00020 -0.00027 -0.00004 -0.00011 0.00017 0.00019 0.00027 0.00029 -0.00003 0.00003 0.00006 0.00012 -0.00005 -0.00003 -0.00008 -0.00006 -0.00006 -0.00001 -0.00005 0.00000 0.00003 -0.00004 0.00010 0.00003 0.00011 0.00005 0.00004 -0.00001 0.00009 0.00016 0.00007 0.00015 2.66445 2.76358 2.64077 1.91887 1.91415 2.77259 2.72860 2.68679 2.73001 2.69955 2.71488 2.69849 2.76867 2.70197 2.63304 2.07437 2.65526 2.06550 2.64716 2.06709 2.64674 2.07198 2.64673 2.07088 2.69423 2.06730 2.68582 2.06987 2.06997 2.09395 2.09395 2.07914 2.05046 2.09044 2.13376 2.05898 2.06385 2.14750 2.07183 2.09872 2.12385 2.06062 2.09972 2.07368 2.10978 2.08763 2.07568 2.11988 2.09529 2.10356 2.08434 2.13211 2.06373 2.08735 2.11641 2.12472 2.04206 2.12921 2.08493 2.06904 2.12673 2.07141 2.08504 2.12327 2.10401 2.05590 2.01457 2.16758 2.10104 2.07667 2.09246 2.11405 2.09123 2.09551 2.09644 2.08636 2.09774 2.09909 1.94670 1.94670 1.83489 1.91005 1.91200 1.91200 -3.14141 0.00020 1.07070 -1.07098 3.14146 3.14154 -0.00001 -0.00175 3.13989 -0.00010 3.14158 3.14145 -0.00005 -0.00008 3.14157 3.14155 0.00002 -3.14158 0.00001 -0.00002 3.14156 0.00021 -3.14135 -3.14147 0.00015 3.14146 -0.00011 -0.00004 3.14157 0.00016 -3.14137 -3.14149 0.00016 0.00000 -3.14159 -3.14153 0.00006 3.14150 -0.00014 -0.00012 3.14143 -0.00016 3.14125 3.14146 -0.00031 3.14150 -0.00016 -0.00005 3.14148 -3.14156 0.00002 0.00004 -3.14157 -0.00007 -3.14159 3.14151 -0.00001 -0.00001 -3.14158 3.14158 0.00001 0.00005 3.14159 -3.14136 0.00018 3.14157 -0.00004 0.00000 3.14157 0.00006 -3.14148 3.14158 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.001088 0.000261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.454231e-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 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 13 17 7 26 27 4 5 9 6 10 8 11 7 12 8 18 13 19 15 20 14 21 16 22 14 23 16 24 25 28 29 30 1.4099 1.4624 1.3975 1.0155 1.013 1.4672 1.4439 1.4218 1.4446 1.4286 1.4366 1.428 1.465 1.4298 1.3933 1.0977 1.4051 1.093 1.4008 1.0939 1.4006 1.0964 1.4006 1.0959 1.4258 1.094 1.4213 1.0953 1.0954 1.1081 1.1081 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 13 7 7 26 4 4 5 3 3 6 3 3 8 4 4 7 2 2 6 5 5 7 3 3 13 4 4 15 5 5 14 6 6 16 1 1 9 11 11 13 10 10 16 12 12 15 1 1 1 28 28 29 1 2 2 2 3 3 3 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 16 16 16 17 17 17 17 17 17 17 26 27 27 5 9 9 6 10 10 8 11 11 7 12 12 6 8 8 7 18 18 13 19 19 15 20 20 14 21 21 16 22 22 9 14 14 13 23 23 16 24 24 15 25 25 28 29 30 29 30 30 117.4778 119.7733 122.2593 117.9673 118.2478 123.046 118.7062 120.2449 121.69 118.0651 120.3078 118.8149 120.8772 119.6171 118.9284 121.4545 120.0484 120.5281 119.4234 122.1589 118.2413 119.5999 121.2625 121.7394 116.9981 121.9953 119.4554 118.5494 121.8499 118.6846 119.4655 121.6536 120.5556 117.7908 115.4332 124.1879 120.3789 118.9876 119.8932 121.1192 119.817 120.0704 120.1126 119.5406 120.1944 120.265 111.5349 111.535 105.13 109.4366 109.5538 109.5537 -DE/DX = 0.0|-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 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 D70 D71 D72 17 17 13 13 13 26 26 27 27 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 8 8 4 4 12 12 4 4 7 7 2 2 6 6 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 1 1 9 9 10 10 24 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 17 17 17 7 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 9 14 28 29 30 6 8 6 8 6 10 6 10 8 11 8 11 13 19 13 19 7 12 7 12 15 20 15 20 7 18 7 18 14 21 14 21 2 8 2 8 16 22 16 22 5 18 5 18 1 14 1 14 16 24 16 24 13 23 13 23 15 25 15 25 11 23 11 23 12 25 12 -179.9864 0.018 61.3396 -61.3647 179.9875 180.0145 0.0112 -0.1412 179.8555 -0.0033 179.9945 180.0014 -0.0007 -0.0042 180.0015 179.9912 -0.0031 -180.0011 0.004 0.0037 180.0088 0.0004 -180.0067 -179.9975 -0.0046 180.0062 0.0058 0.0041 180.0037 0.0155 -179.9798 -179.9903 0.0143 -0.0003 -179.9995 -179.9945 0.0063 180.007 0.0103 0.0143 180.0176 0.0022 179.9959 179.9949 -0.0114 179.9849 -0.0198 -0.0184 179.9769 -179.9967 -0.0009 -0.0015 -180.0058 -0.001 -179.9977 179.9995 0.0027 0.0031 -179.9988 180.0023 0.0003 0.001 180.002 -179.9928 0.0082 179.9928 -0.0052 -0.0025 179.9995 -0.0016 -180.0027 179.9951 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,10,12,11,14,8,9,5,13,4,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5s7;s3;s4;s5;s6;s1s9;s11s13;s10;s12s15;s1;s8;s9;s10;s11;s12;s14;s15;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.801779 0.000000 3.628248 4.278515 0.000000 4.821807 3.770835 1.461197 0.000000 4.168630 3.748324 1.417676 2.481332 0.000000 6.089238 2.488753 2.493675 1.415181 2.861701 0.000000 6.400476 1.422223 2.857821 2.480146 2.446793 1.464976 0.000000 5.607572 2.419380 2.474790 2.847985 1.439477 2.463699 1.369595 0.000000 2.314006 5.689458 1.411647 2.509064 2.440923 3.791146 4.268951 3.759839 0.000000 5.053065 4.929375 2.507744 1.420403 3.786261 2.441014 3.777363 4.268141 2.933905 0.000000 3.703512 4.899062 2.451885 3.782540 1.419701 4.281369 3.736154 2.481092 2.807966 4.959098 0.000000 7.266351 2.906829 3.786525 2.444749 4.280382 1.418859 2.521109 3.763632 4.953607 2.792867 5.699995 0.000000 1.381909 6.464712 2.423398 3.773915 2.791825 4.916846 5.079607 4.231261 1.392610 4.326042 2.401715 6.187966 0.000000 2.480328 6.153002 2.837413 4.298240 2.442123 5.138887 4.888136 3.752751 2.453828 5.192559 1.382278 6.525100 1.413842 0.000000 6.403898 5.138597 3.776323 2.439688 4.920991 2.816381 4.281161 5.105009 4.315423 1.381573 6.196389 2.419419 5.707442 6.539975 0.000000 7.402363 4.289066 4.281506 2.820370 5.121931 2.436998 3.785676 4.900655 5.165003 2.418971 6.510860 1.382362 6.517138 7.118139 1.411698 0.000000 1.446332 8.820750 4.842040 6.144320 5.083211 7.335253 7.462651 6.497102 3.650795 6.479303 4.251755 8.580269 2.422689 2.872021 7.838903 8.800278 0.000000 6.206731 2.664707 3.440630 3.934778 2.169255 3.461321 2.145130 1.087172 4.608232 5.355074 2.674874 4.661584 4.829946 4.054024 6.171979 5.881031 6.912221 0.000000 2.489917 6.339708 2.182263 2.757356 3.437314 4.163580 4.936804 4.652306 1.089420 2.612819 3.897005 5.102456 2.148996 3.431870 3.931273 5.016500 3.935253 5.577274 0.000000 4.371115 5.893788 2.716664 2.170434 4.124838 3.426866 4.647883 4.903008 2.572281 1.092315 5.073378 3.885179 3.910927 5.009075 2.147496 3.411512 5.817375 5.969059 1.885535 0.000000 4.612590 4.986480 3.433283 4.647375 2.168020 4.900261 4.055917 2.690414 3.898123 5.914139 1.090222 6.299912 3.396677 2.144301 7.086359 7.252808 4.926557 2.422895 4.987217 6.112921 0.000000 8.230867 2.559349 4.665150 3.432210 4.918174 2.175411 2.748744 4.110477 5.919424 3.882665 6.317335 1.089952 7.088066 7.280593 3.405642 2.139822 9.502622 4.832485 6.147810 4.974953 6.773822 0.000000 2.774344 7.045155 3.922234 5.383062 3.427102 6.196543 5.847320 4.627093 3.435416 6.253647 2.147494 7.592329 2.181424 1.084835 7.610074 8.202871 2.581266 4.742104 4.323114 6.007669 2.475762 8.320649 0.000000 6.849949 6.200397 4.656185 3.429265 5.892565 3.905304 5.370114 6.170176 4.960318 2.150143 7.105706 3.400454 6.339429 7.311894 1.088970 2.166057 8.296084 7.243665 4.366642 2.481188 8.042710 4.296046 8.357407 0.000000 8.435962 4.934680 5.369953 3.908853 6.186006 3.426699 4.669346 5.871024 6.226454 3.399511 7.583775 2.150650 7.589106 8.206569 2.165767 1.088550 9.846694 6.804094 6.012110 4.302902 8.299150 2.470900 9.291277 2.483383 0.000000 8.169272 1.011527 4.807442 4.534526 4.013615 3.360203 2.065854 2.581653 6.193381 5.779244 4.954940 3.884773 6.799769 6.290044 6.080375 5.265137 9.070690 2.408204 6.948756 6.693261 4.827788 3.501689 7.082704 7.150151 5.903527 0.000000 8.414479 1.011442 4.817421 4.052310 4.497311 2.661665 2.071780 3.263521 6.216404 5.015074 5.727786 2.595915 7.116431 6.929244 4.971514 3.926011 9.509224 3.597762 6.748295 6.049413 5.885092 1.959015 7.861280 5.978081 4.401602 1.668868 0.000000 2.095526 8.864919 5.076314 6.425675 5.142934 7.537369 7.542221 6.501386 4.018637 6.874016 4.185105 8.824358 2.738780 2.858956 8.239700 9.131225 1.093549 6.819195 4.428655 6.286262 4.733136 9.705440 2.383356 8.751945 10.190281 9.019894 9.551560 0.000000 2.095598 8.844528 5.069889 6.415400 5.140241 7.526214 7.537745 6.501997 4.012231 6.860713 4.185427 8.806287 2.736249 2.860751 8.221787 9.110585 1.093624 6.823189 4.419938 6.275050 4.734814 9.682746 2.389839 8.732839 10.165787 9.058474 9.608438 1.813328 0.000000 1.985762 9.725271 5.607112 6.800737 6.023634 8.074714 8.339833 7.455900 4.296783 6.934616 5.297307 9.244029 3.261298 3.928570 8.247792 9.322831 1.098008 7.935550 4.323595 6.140970 6.013048 10.215444 3.677761 8.576477 10.333300 10.032043 10.369073 1.805219 1.805139 0.000000 0.9253340 0.3099080 0.2325647 -9.91105 -9.90875 -9.90344 -9.90241 -9.90124 -9.90079 -9.89929 -9.89870 -9.89785 -9.89655 -9.88769 -9.88574 -0.97173 -0.84123 -0.79494 -0.77140 -0.72380 -0.70080 -0.68533 -0.66261 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5.355397 9.439490 3.333215 3.962336 8.490991 9.556506 1.100232 8.031457 4.451032 6.392329 6.045217 10.416874 3.675570 8.827496 10.585170 10.186502 10.596888 1.804004 1.804004 0.000000 0.9177804 0.3006288 0.2267872 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7477 LenP2D= 25026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.46D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.197819008786 -708.288826983485 -0.091007974699 -708.420900999922 -0.132074016436 -708.425721806605 -0.004820806683 -708.437148280639 -0.011426474033 -708.438190311092 -0.001042030454 -708.438225075268 -0.000034764176 -708.438233818381 -0.000008743113 -708.438409949463 -0.000176131081 -708.438409918048 0.000000031414 -708.438410197506 -0.000000279457 -708.438410341501 -0.000000143996 -708.438410350698 -0.000000009197 -708.438410351037 -0.000000000339 -708.438410351141 -0.000000000104 -708.438410351136 0.000000000005 -708.438410351 16 7.055635303255e+02 -3.844696698677e+03 1.332812357170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06814142e-01 6.54663358e-01 4.21751530e-01 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 8 7 6 6 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 0.004995055 -0.010124624 0.000195102 0.005718554 -0.009207346 0.007093636 -0.004472107 -0.013773905 0.000321436 0.012711750 -0.005511144 0.000533299 -0.003187741 0.016545964 0.000150956 -0.003011579 0.015371323 -0.000659248 -0.022348247 0.001777035 -0.004486933 0.015931404 -0.003896605 -0.000092956 -0.008834430 0.005078955 -0.000189934 0.011364558 0.001376268 0.000178485 -0.007242131 0.007653715 0.000004159 -0.002626661 0.011911534 0.000222985 -0.002917878 -0.007467845 0.000276999 0.007889732 -0.003562893 -0.000038372 -0.006940639 -0.010040329 0.000171308 -0.008115228 -0.008726262 0.000114860 -0.001184206 -0.013859496 0.000287030 -0.000606369 0.006803464 -0.000207984 0.004498387 -0.000892536 0.000006478 -0.001712718 -0.002128636 0.000025653 0.000175348 0.004016171 0.000019950 -0.003700867 0.000623786 -0.001039686 0.005652582 0.002425897 -0.000052594 -0.000169142 -0.004442226 0.000007061 -0.004654502 -0.001113054 -0.000117235 0.003865969 0.010557609 -0.002431293 -0.009885517 -0.003769927 0.000022361 0.005490505 0.005962967 0.005291789 0.005371232 0.005718071 -0.005538688 0.007944886 0.002694070 -0.000068625 0.022348247 0.006519343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.447096343684 -708.447118117451 -0.000021773767 -708.447118090077 0.000000027374 -708.447118170119 -0.000000080042 -708.447118181080 -0.000000010961 -708.447118182514 -0.000000001434 -708.447118182547 -0.000000000033 -708.447118182570 -0.000000000023 -708.447118183 8 7.048463585016e+02 -3.822020366608e+03 1.321961288972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782377 -14.004993 -9.952358 -9.945504 -9.944928 -9.915135 -9.913539 -9.907065 -9.906624 -9.904300 -9.904171 -9.902298 -9.900392 -9.900372 -9.897393 -9.891096 -9.886894 -0.957053 -0.839783 -0.787011 -0.763400 -0.717528 -0.695272 -0.680610 -0.656007 -0.649135 -0.616867 -0.569492 -0.559611 -0.541951 -0.524784 -0.492441 -0.485230 -0.463097 -0.454526 -0.434692 -0.424941 -0.407450 -0.405226 -0.391499 -0.383667 -0.377969 -0.372672 -0.361645 -0.356882 -0.349048 -0.326322 -0.324559 -0.323988 -0.302529 -0.294375 -0.288804 -0.277909 -0.270076 -0.247072 -0.221027 -0.208404 -0.196037 -0.151002 -0.058033 -0.054125 -0.013725 0.005745 0.049846 0.050597 0.051422 0.093063 0.094164 0.098210 0.100897 0.114610 0.118861 0.137523 0.146460 0.152009 0.161841 0.165427 0.170733 0.173611 0.188947 0.197604 0.200065 0.212135 0.220888 0.232632 0.234464 0.236534 0.241560 0.253791 0.261995 0.268660 0.279909 0.292946 0.293489 0.299168 0.306871 0.307587 0.319215 0.328220 0.334547 0.339100 0.340055 0.346733 0.354290 0.366217 0.376084 0.378317 0.379713 0.384125 0.391361 0.393896 0.394835 0.407897 0.411762 0.424807 0.428474 0.432898 0.436393 0.440344 0.462777 0.463065 0.469889 0.482865 0.489866 0.507050 0.510810 0.524089 0.544656 0.562845 0.568595 0.589672 0.603699 0.615797 0.619165 0.621156 0.632503 0.653443 0.666298 0.678403 0.707388 0.737818 0.763669 0.793465 0.797186 0.819422 0.825793 0.840287 0.852502 0.873521 0.905391 0.935437 0.945181 0.965750 0.978147 0.997668 1.007980 1.012512 1.026687 1.049263 1.060708 1.072115 1.092792 1.098061 1.116003 1.139534 1.161562 1.181365 1.199543 1.225456 1.262670 1.269959 1.316297 1.344376 1.368044 1.414397 1.442321 1.456410 1.519551 1.798480 22.250040 22.463763 22.505786 22.519113 22.572426 22.594080 22.618060 22.649022 22.692964 22.713562 22.740857 22.769915 22.787065 22.791943 22.822950 31.499882 41.569113 29.116620 22.046976 15.956359 15.955823 15.958388 15.953621 15.953575 15.953327 15.954351 15.953336 15.955541 15.955333 15.953898 15.954412 15.954018 15.952818 15.953183 2.535447 1.816706 1.543518 1.521965 1.605333 1.598430 1.659152 1.624472 1.677417 1.693366 1.485293 1.495766 1.581255 1.434937 1.219533 1.629796 1.534072 1.277615 1.249949 1.372647 1.511068 1.146858 1.503592 1.336821 1.317874 1.251814 1.439421 0.931975 1.369662 1.459039 1.467732 1.080278 1.099516 1.547626 1.676162 1.422857 1.976719 1.134292 1.263007 1.610278 1.258261 1.580080 1.367959 1.472151 1.519288 1.571111 1.491463 1.664503 1.731208 1.162473 1.200616 1.755539 1.275410 1.274903 1.287090 1.153724 1.179129 1.416272 1.408005 1.891026 1.422357 1.191632 1.461713 1.796694 1.527169 1.336025 1.195094 1.082279 1.356938 1.113493 1.335330 1.345208 1.389903 1.274513 1.585335 1.346428 1.406165 1.874254 1.381833 2.224492 1.644148 1.359049 1.972921 1.286608 1.459163 1.934053 1.647700 1.599147 1.670785 2.092299 1.474850 1.551740 1.804230 1.464457 1.595536 2.477107 2.075689 2.245344 1.533667 1.883049 2.139772 2.401731 2.426199 1.544548 1.960244 1.520021 2.057726 1.573089 2.514492 1.720994 2.044113 2.610872 1.745131 2.113687 2.694015 2.209546 2.891488 1.567570 2.273287 2.900666 2.371730 3.207707 3.160541 2.416976 2.365663 2.408768 2.759983 2.306979 2.346606 2.302211 2.807727 2.807048 2.519424 2.919188 3.013785 2.866440 2.907006 2.805805 2.895925 2.944937 2.880987 2.496263 2.806206 2.809402 2.747077 2.930644 2.697005 2.721600 2.926346 2.802643 2.901586 2.897172 2.934467 2.813212 2.862555 3.018797 2.898773 2.886334 3.236926 3.140940 2.925203 5.380283 57.413059 57.406163 57.409136 57.390524 57.402269 57.400076 57.409233 57.413423 57.406790 57.400258 57.405875 57.398101 57.387680 57.392156 57.376365 80.071155 105.841475 7.048463585016D+02 PT2110.900S Tue Mar 6 19:25:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C 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 -0.262349 -0.633239 0.183224 0.243235 0.528424 0.306023 0.199630 -0.770467 -0.523396 -0.375284 -0.473485 -0.387847 0.315131 -0.396379 -0.278117 -0.263983 -0.539790 0.233084 0.246685 0.226945 0.241819 0.213027 0.246340 0.232152 0.231096 0.288279 0.285097 0.220434 0.220954 0.242756 0.00000 -9.91514 -9.91354 -9.90706 -9.90662 -9.90430 -9.90417 -9.90230 -9.90039 -9.90037 -9.89739 -9.89110 -9.88689 -0.95705 -0.83978 -0.78701 -0.76340 -0.71753 -0.69527 -0.68061 -0.65601 -0.64913 -0.61687 -0.56949 -0.55961 -0.54195 -0.52478 -0.49244 -0.48523 -0.46310 -0.45453 -0.43469 -0.42494 -0.40745 -0.40523 -0.39150 -0.38367 -0.37797 -0.37267 -0.36165 -0.35688 -0.34905 -0.32632 -0.32456 -0.32399 -0.30253 -0.29438 -0.28880 -0.27791 -0.27008 -0.24707 -0.22103 -0.20840 -0.19604 -0.15100 -0.05803 -0.05413 -0.01372 0.00575 0.04985 0.05060 0.05142 0.09306 0.09416 0.09821 0.10090 0.11461 0.11886 0.13752 0.14646 0.15201 0.16184 0.16543 0.17073 0.17361 0.18895 0.19760 0.20006 0.21213 0.22089 0.23263 0.23446 0.23653 0.24156 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13233 0.85937 0.94466 0.90180 0.95587 1.15489 1.31813 0.14142 0.37904 0.48397 1.15901 0.83143 0.80838 0.75792 0.96517 0.96480 1.22910 0.20586 0.21170 0.57211 1.17431 0.81376 0.74753 0.47576 0.90935 0.91303 0.79011 -0.06059 -0.17413 0.22426 1.17434 0.81375 0.75049 0.48154 0.91001 0.91884 0.77394 -0.16460 -0.12603 0.21936 1.17433 0.81382 0.75288 0.44320 0.92330 0.91353 0.77858 -0.10190 -0.45044 0.20365 1.17431 0.81382 0.74829 0.47975 0.91883 0.89910 0.79703 -0.20115 -0.10747 0.22229 1.17438 0.81389 0.76027 0.34663 0.89038 0.88814 0.78980 -0.00489 -0.19671 0.19209 1.17423 0.81405 0.73514 0.58299 0.90494 0.91667 0.83487 0.34979 0.21956 0.28943 1.17428 0.81397 0.74255 0.57539 0.90513 0.94320 0.79601 0.10892 0.20549 0.25302 1.17436 0.81398 0.75100 0.55496 0.93960 0.92278 0.75626 0.13286 0.09619 0.24508 1.17435 0.81397 0.74752 0.57671 0.91302 0.93624 0.76984 0.08713 0.20912 0.25869 1.17435 0.81402 0.74942 0.53723 0.91933 0.92888 0.77134 0.08169 0.12568 0.26681 1.17445 0.81394 0.77149 0.32961 0.84375 0.86992 0.81958 -0.08865 -0.05691 0.20853 1.17432 0.81408 0.74473 0.54782 0.94193 0.89911 0.79502 0.13863 0.04583 0.28376 1.17440 0.81411 0.75273 0.53461 0.91514 0.93696 0.75676 -0.01079 0.14491 0.24884 1.17440 0.81412 0.75270 0.54247 0.93399 0.91753 0.75690 0.12900 0.00675 0.24508 1.17435 0.81432 0.74793 0.68494 0.72200 0.95053 0.96230 0.08046 0.21100 0.18886 0.51584 0.26138 0.51512 0.23915 0.51935 0.25127 0.51734 0.24490 0.52126 0.28385 0.51619 0.24423 0.51629 0.25564 0.51655 0.25651 0.49576 0.19423 0.49795 0.19369 0.51200 0.27011 0.51201 0.27011 0.51332 0.24398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C 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 -0.271477 -0.705474 0.186614 0.248382 0.549050 0.255215 0.346010 -0.821693 -0.517967 -0.387063 -0.486593 -0.368751 0.314297 -0.385227 -0.267658 -0.272943 -0.536691 0.222779 0.245730 0.229387 0.237760 0.194893 0.239576 0.228072 0.226936 0.310005 0.308360 0.217889 0.217885 0.242694 0.00000 -2.12098639e-01 8.70509454e-01 -1.47652469e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5391 2.2126 -0.0038 2.2773 -68.9491 -84.4906 -107.4449 -2.1176 0.0214 -0.0115 18.0124 2.4709 -20.4834 -2.1176 0.0214 -0.0115 29.7997 23.0262 0.0169 -39.5183 23.9985 -0.0511 5.9964 -5.2442 -0.0276 0.0391 -3487.0445 -1313.2162 -124.5613 -63.1676 0.1893 -10.1792 -0.0910 -0.2113 -0.0227 -893.2879 -832.4744 -322.1237 -0.1793 0.0569 8.0005 0 -708.4471182 7.044E-9 2.172E-5 13.3918025,1.8370794,-15.2288819,-1.5743589,0.015924,-0.0085675 C01 [X(C15H13N1O1)] -0.2120986 0.8705095 -0.0014765 @ 0.000032352 -0.000032250 0.000004287 -0.000003620 0.000025932 -0.000010512 0.000001318 0.000015726 0.000001871 -0.000000314 -0.000003450 -0.000005602 0.000035840 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AuxInfo=1/0/N:17,15,16,10,12,11,14,8,9,5,13,4,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5s7;s3;s4;s5;s6;s1s9;s11s13;s10;s12s15;s1;s8;s9;s10;s11;s12;s14;s15;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000263256 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,10,12,11,14,8,9,5,13,4,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5s7;s3;s4;s5;s6;s1s9;s11s13;s10;s12s15;s1;s8;s9;s10;s11;s12;s14;s15;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14512.inp" -scrdir="/scratch/" chk=000263256-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263256 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 16 14 12 12 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 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 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 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| 0.000185 0.000040 0.002754 0.000970 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.332415e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.7656502617 196 460 196 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,10,12,11,14,8,9,5,13,4,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5s7;s3;s4;s5;s6;s1s9;s11s13;s10;s12s15;s1;s8;s9;s10;s11;s12;s14;s15;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.896622 0.000000 3.707708 4.305192 0.000000 4.918156 3.790294 1.467211 0.000000 4.252247 3.752494 1.443919 2.498591 0.000000 6.206150 2.479864 2.524876 1.444650 2.878364 0.000000 6.521276 1.397494 2.907712 2.515013 2.477149 1.465043 0.000000 5.688646 2.423345 2.498498 2.863799 1.436638 2.468481 1.393347 0.000000 2.379840 5.725502 1.421797 2.539554 2.465473 3.843789 4.328267 3.784147 0.000000 5.179904 4.943517 2.528970 1.428571 3.821516 2.463685 3.806878 4.291535 2.993089 0.000000 3.756289 4.914738 2.472204 3.802638 1.428022 4.306384 3.776200 2.491764 2.815118 4.999869 0.000000 7.393967 2.910938 3.822594 2.475818 4.308073 1.429812 2.525247 3.782309 5.014995 2.808392 5.736089 0.000000 1.409894 6.523318 2.463597 3.823386 2.845276 4.987825 5.163397 4.281903 1.405095 4.397927 2.435123 6.266719 0.000000 2.505937 6.188235 2.864024 4.330598 2.472163 5.184850 4.948617 3.782172 2.456293 5.248357 1.400551 6.580972 1.425775 0.000000 6.549972 5.162604 3.819563 2.474608 4.973016 2.851777 4.316815 5.144204 4.393891 1.400806 6.255103 2.438197 5.798679 6.615033 0.000000 7.550631 4.311544 4.331742 2.864534 5.172359 2.471422 3.813700 4.939890 5.245720 2.441789 6.568945 1.400606 6.613013 7.194541 1.421309 0.000000 1.462429 8.895998 4.917231 6.237922 5.150906 7.442085 7.567088 6.558908 3.716469 6.613137 4.287612 8.701695 2.455446 2.888234 7.993827 8.950630 0.000000 6.296689 2.657151 3.479648 3.961399 2.182062 3.467822 2.158099 1.097726 4.645947 5.389254 2.701331 4.678091 4.894955 4.099012 6.217398 5.920824 6.978463 0.000000 2.524588 6.401343 2.202556 2.812952 3.472802 4.246018 5.017837 4.693366 1.093024 2.705354 3.906976 5.196917 2.136207 3.425471 4.043187 5.130867 3.983815 5.628759 0.000000 4.520120 5.919394 2.753185 2.184989 4.183781 3.458705 4.694285 4.945406 2.653445 1.093852 5.139867 3.902070 4.003125 5.089866 2.150201 3.425213 5.981383 6.026161 1.999487 0.000000 4.659145 5.004306 3.461704 4.674181 2.178189 4.926574 4.095754 2.705206 3.911554 5.959296 1.096442 6.337958 3.430627 2.162052 7.148632 7.313487 4.948037 2.449699 5.003362 6.183862 0.000000 8.370616 2.588375 4.719034 3.476887 4.963864 2.199639 2.768385 4.151828 5.993562 3.903865 6.372552 1.095868 7.182500 7.354278 3.419162 2.143334 9.634355 4.867623 6.251581 4.997335 6.831872 0.000000 2.792864 7.078611 3.957989 5.424411 3.458077 6.246851 5.907568 4.655280 3.452028 6.322414 2.164623 7.653586 2.200432 1.093989 7.697335 8.288088 2.581915 4.781871 4.327826 6.105149 2.485125 8.398140 0.000000 6.990513 6.233702 4.695727 3.462487 5.945900 3.947108 5.412141 6.213002 5.034272 2.167862 7.164426 3.431440 6.424392 7.384413 1.095334 2.186775 8.452466 7.293781 4.471920 2.472440 8.105958 4.319849 8.443938 0.000000 8.596679 4.953754 5.427132 3.959924 6.239653 3.461561 4.692904 5.910493 6.317627 3.435159 7.645865 2.169053 7.694367 8.289808 2.188457 1.095390 10.010418 6.840777 6.140513 4.328020 8.361942 2.462563 9.383283 2.522917 0.000000 8.306908 1.015484 4.886711 4.606528 4.061529 3.400846 2.096090 2.628915 6.278291 5.847460 5.007652 3.926421 6.904254 6.365143 6.153063 5.327027 9.181229 2.422726 7.058578 6.777089 4.872366 3.550748 7.149788 7.231265 5.953899 0.000000 8.601755 1.012990 4.923748 4.135833 4.589457 2.703280 2.119043 3.351351 6.337379 5.075747 5.833155 2.596351 7.264546 7.056008 5.014240 3.940746 9.681581 3.668649 6.892110 6.124982 5.989695 1.927549 7.987977 6.027495 4.388884 1.738443 0.000000 2.134526 8.921381 5.151776 6.517126 5.204074 7.636229 7.638011 6.555610 4.088206 7.007530 4.213405 8.935783 2.781940 2.874243 8.392024 9.274232 1.108081 6.875338 4.486275 6.454492 4.741055 9.823754 2.375843 8.907851 10.344045 9.135919 9.745452 0.000000 2.134527 8.921681 5.152053 6.517424 5.204293 7.636527 7.638284 6.555791 4.088456 7.007820 4.213543 8.936064 2.782119 2.874355 8.392296 9.274500 1.108082 6.875389 4.486488 6.454785 4.741136 9.824048 2.375813 8.908123 10.344298 9.136153 9.745392 1.809103 0.000000 2.046741 9.850704 5.738708 6.963745 6.132270 8.248140 8.496311 7.557915 4.426427 7.152213 5.355397 9.439490 3.333214 3.962336 8.490991 9.556505 1.100232 8.031457 4.451033 6.392329 6.045216 10.416874 3.675571 8.827496 10.585170 10.186502 10.596887 1.804004 1.804004 0.000000 C15H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,10,12,11,14,8,9,5,13,4,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5s7;s3;s4;s5;s6;s1s9;s11s13;s10;s12s15;s1;s8;s9;s10;s11;s12;s14;s15;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9177806 0.3006288 0.2267872 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= 8256 NPrTT= 42591 LenC2= 7477 LenP2D= 25026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.46D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.217553031822 -708.302354283894 -0.084801252072 -708.427568255588 -0.125213971694 -708.431305322616 -0.003737067027 -708.445558677286 -0.014253354670 -708.446823554237 -0.001264876951 -708.446865421675 -0.000041867438 -708.446874572053 -0.000009150378 -708.447128464916 -0.000253892863 -708.447128451760 0.000000013156 -708.447128769626 -0.000000317866 -708.447128955864 -0.000000186238 -708.447128965953 -0.000000010089 -708.447128966501 -0.000000000548 -708.447128966605 -0.000000000103 -708.447128966594 0.000000000011 -708.447128966624 -0.000000000030 -708.447128967 17 7.048463980276e+02 -3.822020800140e+03 1.321961622884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 1.06D+03 2.29D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 2.15D+02 2.23D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 1.50D+00 1.01D-01. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 8.65D-04 2.73D-03. 68 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 9.99D-08 2.84D-05. 15 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 1.19D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 3.65D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.954 11.004 200.459 0.021 0.004 72.222 635.859 23.703 443.377 0.031 0.014 109.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1716.200S Tue Mar 6 19:33:25 2018 -18.78238 -14.00499 -9.95235 -9.94550 -9.94493 -9.91512 -9.91353 -9.90706 -9.90662 -9.90430 -9.90417 -9.90229 -9.90038 -9.90037 -9.89739 -9.89110 -9.88689 -0.95705 -0.83978 -0.78701 -0.76340 -0.71753 -0.69527 -0.68061 -0.65600 -0.64913 -0.61687 -0.56949 -0.55961 -0.54195 -0.52478 -0.49244 -0.48523 -0.46310 -0.45453 -0.43469 -0.42494 -0.40745 -0.40523 -0.39150 -0.38366 -0.37797 -0.37267 -0.36164 -0.35687 -0.34904 -0.32632 -0.32456 -0.32398 -0.30252 -0.29437 -0.28880 -0.27791 -0.27008 -0.24707 -0.22102 -0.20840 -0.19603 -0.15100 -0.05803 -0.05412 -0.01372 0.00575 0.04985 0.05060 0.05142 0.09307 0.09416 0.09821 0.10090 0.11461 0.11887 0.13753 0.14646 0.15202 0.16185 0.16543 0.17074 0.17361 0.18896 0.19761 0.20006 0.21215 0.22090 0.23264 0.23448 0.23653 0.24157 0.25379 0.26200 0.26874 0.27991 0.29299 0.29349 0.29917 0.30690 0.30759 0.31921 0.32823 0.33456 0.33911 0.34008 0.34673 0.35429 0.36623 0.37610 0.37831 0.37973 0.38418 0.39137 0.39389 0.39483 0.40789 0.41177 0.42480 0.42849 0.43288 0.43640 0.44035 0.46278 0.46306 0.46989 0.48285 0.48986 0.50704 0.51081 0.52409 0.54465 0.56284 0.56859 0.58966 0.60369 0.61577 0.61916 0.62115 0.63249 0.65344 0.66629 0.67840 0.70739 0.73780 0.76366 0.79346 0.79719 0.81941 0.82577 0.84027 0.85250 0.87351 0.90539 0.93544 0.94518 0.96576 0.97817 0.99770 1.00803 1.01254 1.02672 1.04926 1.06071 1.07212 1.09281 1.09807 1.11602 1.13955 1.16159 1.18139 1.19959 1.22546 1.26269 1.26996 1.31632 1.34437 1.36805 1.41439 1.44231 1.45640 1.51955 1.79847 22.25004 22.46377 22.50579 22.51912 22.57243 22.59408 22.61807 22.64903 22.69297 22.71357 22.74086 22.76992 22.78707 22.79195 22.82295 31.49989 41.56911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C 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 -0.271465 -0.705463 0.186725 0.248546 0.548787 0.255335 0.346059 -0.821761 -0.517941 -0.387126 -0.486604 -0.368849 0.314368 -0.385219 -0.267679 -0.272956 -0.536757 0.222778 0.245728 0.229387 0.237758 0.194909 0.239552 0.228075 0.226936 0.310006 0.308354 0.217908 0.217904 0.242703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.271465 -0.087103 0.186725 0.248546 0.548787 0.255335 0.346059 -0.598983 -0.272213 -0.157739 -0.248846 -0.173939 0.314368 -0.145666 -0.039604 -0.046020 0.141759 0.00000 -2.55604252e-01 8.58758508e-01 -1.47584264e-03 3.03954154e+02 1.10038862e+01 2.00459110e+02 2.11685454e-02 4.49665444e-03 7.22222908e+01 -9.8727 -0.0009 -0.0007 0.0002 5.1019 7.6385 56.0489 58.4758 88.5389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.0289 58.4514 88.5364 136.1312 153.6833 193.3937 219.9678 251.4086 256.5543 262.5884 315.3988 335.7800 373.5592 397.9793 408.2895 427.3478 445.9535 491.5474 508.7400 513.8678 530.9161 604.0999 611.3104 627.5606 633.0435 700.4458 732.4291 735.5871 767.6578 791.9524 803.1091 820.7821 859.7104 877.7874 878.4375 906.5903 943.8271 947.5692 983.1516 991.8885 1022.8905 1035.1285 1047.5745 1106.5320 1112.0833 1128.7716 1152.7443 1162.6749 1184.3236 1195.6745 1220.1623 1253.0772 1276.2937 1304.9824 1330.9014 1385.8609 1397.8879 1422.2295 1433.8004 1436.7126 1452.1306 1461.4255 1467.3475 1475.8896 1512.2557 1531.2843 1574.0721 1610.7884 1623.3680 1635.0860 1646.4481 2953.4062 3038.6003 3110.2653 3119.2523 3121.2034 3124.1470 3134.9869 3150.8249 3161.0185 3163.5313 3170.7233 3581.0002 3720.6961 3.4910 2.7741 3.3370 3.4401 4.2984 2.4063 1.5366 3.8158 1.3351 3.7932 3.6519 5.7567 1.4909 2.7197 6.0874 2.4989 3.2961 6.2977 4.7255 2.6894 4.0945 5.1182 3.2737 6.1379 3.0436 5.8992 2.3807 5.9800 1.7706 1.6323 1.4968 4.5039 1.5245 5.1913 1.5722 2.5970 1.4003 1.5555 1.3505 8.7488 2.6882 1.8222 2.7516 2.2154 1.2582 1.8917 1.5721 1.3864 1.1215 2.1091 1.4773 1.6419 1.8013 2.1752 2.6278 4.2026 4.2931 3.1487 1.5625 2.9902 2.4052 2.8594 1.0503 1.0891 3.4401 4.1140 7.8226 4.6174 5.5978 3.4368 1.5715 1.0331 1.1037 1.0909 1.0985 1.0847 1.0887 1.0885 1.0940 1.0942 1.0963 1.0933 1.0456 1.1025 0.0065 0.0056 0.0154 0.0376 0.0598 0.0530 0.0438 0.1421 0.0518 0.1541 0.2140 0.3824 0.1226 0.2538 0.5979 0.2689 0.3862 0.8965 0.7206 0.4184 0.6800 1.1005 0.7208 1.4242 0.7186 1.7053 0.7525 1.9064 0.6148 0.6032 0.5688 1.7877 0.6639 2.3567 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