Gaussian 09 GINC-KIMIK2027 CBGUSER 000209741 EM64L-G09RevD.01 11-Nov-2017 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 198.15589999999992 1 1 AuxInfo=1/0/N:11,10,7,12,13,14,15,4,5,8,9,6,3,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/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/rA:30ONC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s2s4;s2s5;s6s7;s2;s6;s6;s12;s13;s1s14s15;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28852.inp" -scrdir="/scratch/" chk=000209741.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 000209741 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 1 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 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 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 30 8 9 11 4 5 7 8 17 9 18 10 12 13 10 19 20 21 22 23 24 25 14 26 15 27 16 28 16 29 1.3554 0.9975 1.3825 1.3851 1.4803 1.4208 1.4242 1.4349 1.384 1.0968 1.3819 1.0978 1.4442 1.4138 1.4223 1.3622 1.0977 1.1022 1.1021 1.1013 1.1082 1.1104 1.1083 1.3889 1.0936 1.3816 1.0932 1.4079 1.0879 1.4145 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 4 4 5 3 3 8 3 3 9 10 10 12 3 3 10 2 2 4 2 2 5 6 6 7 2 2 2 23 23 24 6 6 14 6 6 15 12 12 16 13 13 16 1 1 14 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 9 11 11 5 7 7 8 17 17 9 18 18 12 13 13 10 19 19 4 20 20 5 21 21 7 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 113.2719 119.9977 120.0262 119.9674 116.3378 123.6666 119.9957 121.3952 119.683 118.9218 121.428 119.4508 119.1212 122.3975 118.8853 118.7171 124.918 115.8422 119.2398 120.4625 118.102 121.4355 120.3783 118.045 121.5767 125.3569 115.1425 119.5006 111.9106 110.9134 111.8954 107.7108 106.5185 107.6453 121.2224 119.5499 119.2276 121.1273 119.5674 119.3052 118.5378 120.6637 120.7985 118.6207 122.197 119.1823 123.222 115.0033 121.7747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 7 7 4 4 7 7 4 4 5 5 3 3 17 17 3 3 18 18 12 12 13 13 10 10 13 13 10 10 12 12 3 3 19 19 6 6 26 26 6 6 27 27 12 12 28 28 13 13 29 29 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 4 20 4 20 5 21 5 21 23 24 25 23 24 25 8 17 8 17 9 18 9 18 10 19 10 19 2 20 2 20 2 21 2 21 7 22 7 22 14 26 14 26 15 27 15 27 6 22 6 22 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 14 -0.0057 179.9949 -0.3031 179.6843 -179.2288 0.7586 0.2994 -179.6863 179.2257 -0.7599 -31.3528 88.9599 -150.8208 149.7211 -89.9661 30.2531 0.0692 -179.9253 -179.9332 0.0723 -0.0727 179.9259 179.9296 -0.0718 0.071 -179.9455 -179.9314 0.0521 0.1169 -179.8701 -179.8886 0.1244 -0.1095 179.8756 179.8919 -0.123 0.0164 -179.9917 -179.981 0.0109 -179.9975 -0.0025 -0.0001 179.9949 179.9921 -0.0018 -0.0054 -179.9993 179.9921 0.0005 0.0091 -179.9825 0.0064 -179.9965 -179.9887 0.0084 0.0044 -179.99 179.9983 0.0039 179.9931 -0.0075 -0.004 179.9954 -179.9984 0.0022 -0.0038 179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 7750 NPrTT= 39718 LenC2= 6609 LenP2D= 21888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.99D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00629 0.01395 0.01504 0.01628 0.01751 0.01755 0.01819 0.01876 0.01972 0.01982 0.01991 0.02023 0.02041 0.02063 0.02073 0.02087 0.02096 0.02098 0.02123 0.02139 0.02159 0.02168 0.02177 0.02281 0.02588 0.07325 0.07439 0.12905 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16094 0.16103 0.16242 0.21784 0.22000 0.22018 0.22560 0.22949 0.23316 0.23858 0.24460 0.24679 0.24983 0.25008 0.26004 0.31405 0.32627 0.32783 0.32861 0.33446 0.33602 0.33675 0.33930 0.34022 0.34160 0.34445 0.34582 0.34678 0.35059 0.39041 0.39760 0.40036 0.40405 0.40798 0.41780 0.43617 0.44106 0.45293 0.45416 0.46806 0.48304 0.48439 0.48597 0.49824 0.52806 0.54632 RFO step: Lambda=-5.82046840D-07. 1 2 0.00073442 0.00000039 0.00000033 0.00000012 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 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 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 2.61364 1.87223 2.61721 2.61458 2.81273 2.72157 2.71836 2.72589 2.62296 2.06359 2.62477 2.06654 2.73556 2.70736 2.71124 2.62295 2.07282 2.06384 2.06353 2.07851 2.07971 2.08480 2.07957 2.64358 2.06846 2.64068 2.07168 2.69441 2.07257 2.68469 2.06553 1.97278 2.08066 2.10014 2.10171 2.01454 2.17774 2.09090 2.11446 2.11736 2.05136 2.12141 2.09718 2.06459 2.15569 2.07009 2.05740 2.18834 2.01683 2.07802 2.12092 2.02988 2.13239 2.11438 2.03321 2.13560 2.22249 1.99872 2.06197 1.91450 1.92450 1.91368 1.90843 1.89395 1.90847 2.11363 2.10057 2.06899 2.12292 2.08139 2.07888 2.08804 2.09735 2.09779 2.08126 2.12899 2.07294 2.14962 2.03043 2.10313 0.00005 -3.14157 -0.00385 3.13767 -3.10609 0.03543 0.00387 -3.13766 3.10607 -0.03547 -0.56184 1.54088 -2.64004 2.61959 -1.56087 0.54139 0.00130 3.13987 -3.13792 0.00065 -0.00127 -3.13953 3.13808 -0.00018 0.00001 3.14126 -3.13911 0.00213 0.00124 -3.14028 -3.13745 0.00422 -0.00130 3.14023 3.13702 -0.00463 -0.00017 3.14116 -3.14154 -0.00021 -3.14130 0.00016 0.00008 3.14153 3.14134 -0.00030 -0.00004 3.14150 -3.14149 0.00038 0.00046 -3.14086 -0.00004 3.14144 -3.14150 -0.00002 -0.00004 3.14159 -3.14158 0.00004 3.14153 -0.00004 0.00005 -3.14152 -3.14150 0.00007 0.00007 -3.14155 0.00022 0.00008 -0.00002 -0.00009 0.00021 -0.00002 -0.00001 0.00004 0.00007 0.00003 0.00007 0.00002 0.00006 0.00012 -0.00005 0.00013 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00014 0.00000 0.00006 -0.00005 -0.00011 -0.00003 -0.00002 0.00004 -0.00004 0.00000 -0.00007 0.00007 0.00000 0.00004 0.00000 -0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00005 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00009 -0.00001 -0.00008 -0.00005 -0.00007 -0.00005 0.00007 0.00004 0.00006 0.00000 -0.00004 0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00004 0.00009 -0.00007 0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 0.00034 0.00016 0.00007 -0.00004 0.00068 0.00001 -0.00007 -0.00022 -0.00013 -0.00001 -0.00009 0.00002 -0.00029 0.00012 -0.00020 0.00014 -0.00012 0.00013 0.00013 -0.00010 -0.00002 -0.00006 -0.00001 -0.00024 -0.00008 -0.00003 -0.00004 -0.00014 -0.00002 -0.00037 -0.00001 -0.00035 -0.00006 -0.00003 0.00007 -0.00013 0.00013 0.00000 0.00006 0.00021 -0.00027 0.00014 0.00001 -0.00014 -0.00007 0.00017 -0.00011 -0.00018 0.00028 -0.00010 0.00002 -0.00005 0.00003 -0.00003 0.00006 -0.00003 -0.00006 0.00044 -0.00038 -0.00029 -0.00041 -0.00029 0.00036 0.00029 0.00036 0.00003 0.00000 -0.00003 0.00007 -0.00005 -0.00002 -0.00007 0.00010 -0.00003 -0.00008 -0.00016 0.00023 -0.00032 0.00017 0.00015 0.00001 0.00001 0.00011 0.00016 0.00055 0.00060 -0.00010 -0.00014 -0.00055 -0.00059 -0.00031 -0.00031 -0.00030 0.00014 0.00015 0.00015 -0.00010 -0.00009 -0.00010 -0.00009 0.00011 0.00009 0.00011 0.00009 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00006 -0.00002 -0.00007 -0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00003 -0.00009 -0.00017 0.00028 -0.00002 0.00005 0.00018 0.00026 0.00010 0.00022 0.00006 0.00025 0.00025 0.00003 0.00017 0.00003 -0.00019 -0.00019 0.00004 0.00000 0.00000 0.00001 0.00013 0.00009 0.00034 0.00005 0.00030 -0.00012 -0.00004 -0.00008 -0.00007 0.00017 -0.00015 -0.00003 -0.00018 0.00018 0.00000 0.00012 -0.00008 -0.00004 0.00015 -0.00022 0.00007 0.00000 0.00005 -0.00005 0.00026 -0.00026 -0.00001 -0.00013 0.00017 -0.00004 -0.00014 0.00026 -0.00012 0.00041 -0.00022 -0.00019 -0.00022 -0.00022 -0.00021 0.00032 0.00008 0.00025 -0.00005 -0.00023 0.00028 0.00019 -0.00009 -0.00010 -0.00001 0.00011 -0.00010 -0.00022 -0.00021 0.00043 -0.00011 -0.00004 0.00014 0.00001 -0.00001 0.00000 0.00036 0.00026 0.00062 0.00000 -0.00032 -0.00027 -0.00058 -0.00077 -0.00065 -0.00061 -0.00051 -0.00039 -0.00035 -0.00034 -0.00045 -0.00025 -0.00035 0.00035 0.00039 0.00025 0.00030 -0.00017 -0.00016 -0.00007 -0.00006 0.00018 -0.00019 0.00029 -0.00009 -0.00019 0.00015 -0.00023 0.00010 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00060 0.00018 -0.00001 -0.00022 0.00096 -0.00002 -0.00001 -0.00004 0.00012 0.00009 0.00012 0.00008 -0.00004 0.00037 -0.00017 0.00031 -0.00009 -0.00006 -0.00006 -0.00006 -0.00001 -0.00006 -0.00001 -0.00011 0.00001 0.00032 0.00001 0.00016 -0.00014 -0.00041 -0.00009 -0.00043 0.00011 -0.00018 0.00004 -0.00031 0.00031 0.00000 0.00019 0.00013 -0.00031 0.00029 -0.00022 -0.00008 -0.00007 0.00022 -0.00016 0.00009 0.00002 -0.00011 -0.00011 0.00012 -0.00001 -0.00017 0.00032 -0.00015 0.00034 0.00022 -0.00057 -0.00051 -0.00064 -0.00050 0.00068 0.00037 0.00062 -0.00002 -0.00023 0.00025 0.00026 -0.00014 -0.00012 -0.00008 0.00021 -0.00013 -0.00030 -0.00037 0.00067 -0.00043 0.00013 0.00029 0.00002 0.00000 0.00011 0.00052 0.00082 0.00122 -0.00010 -0.00046 -0.00081 -0.00117 -0.00108 -0.00096 -0.00091 -0.00036 -0.00024 -0.00020 -0.00045 -0.00054 -0.00035 -0.00045 0.00046 0.00049 0.00037 0.00039 -0.00020 -0.00018 -0.00009 -0.00007 0.00018 -0.00025 0.00027 -0.00016 -0.00020 0.00018 -0.00022 0.00015 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 2.61424 1.87241 2.61720 2.61436 2.81369 2.72155 2.71835 2.72585 2.62308 2.06369 2.62489 2.06661 2.73551 2.70773 2.71107 2.62325 2.07273 2.06378 2.06347 2.07845 2.07970 2.08474 2.07957 2.64347 2.06847 2.64100 2.07169 2.69457 2.07244 2.68428 2.06544 1.97235 2.08078 2.09996 2.10174 2.01423 2.17805 2.09090 2.11464 2.11749 2.05105 2.12170 2.09697 2.06452 2.15563 2.07031 2.05724 2.18842 2.01685 2.07792 2.12081 2.03000 2.13238 2.11421 2.03353 2.13545 2.22283 1.99894 2.06141 1.91399 1.92386 1.91318 1.90911 1.89432 1.90909 2.11361 2.10034 2.06924 2.12318 2.08125 2.07876 2.08796 2.09757 2.09766 2.08095 2.12863 2.07361 2.14919 2.03056 2.10343 0.00007 -3.14157 -0.00374 3.13818 -3.10527 0.03665 0.00377 -3.13812 3.10526 -0.03664 -0.56292 1.53993 -2.64095 2.61922 -1.56112 0.54119 0.00085 3.13933 -3.13827 0.00021 -0.00081 -3.13904 3.13845 0.00021 -0.00019 3.14108 -3.13921 0.00206 0.00142 -3.14053 -3.13718 0.00406 -0.00150 3.14041 3.13680 -0.00448 -0.00018 3.14117 -3.14156 -0.00021 -3.14131 0.00014 0.00007 3.14152 3.14137 -0.00028 -0.00002 3.14151 -3.14143 0.00042 0.00050 -3.14084 -0.00004 3.14143 -3.14150 -0.00003 -0.00004 3.14158 -3.14158 0.00005 3.14153 -0.00002 0.00005 -3.14150 -3.14149 0.00007 0.00008 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000045 0.003678 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.601600e-07 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 30 8 9 11 4 5 7 8 17 9 18 10 12 13 10 19 20 21 22 23 24 25 14 26 15 27 16 28 16 29 1.3831 0.9907 1.385 1.3836 1.4884 1.4402 1.4385 1.4425 1.388 1.092 1.389 1.0936 1.4476 1.4327 1.4347 1.388 1.0969 1.0921 1.092 1.0999 1.1005 1.1032 1.1005 1.3989 1.0946 1.3974 1.0963 1.4258 1.0968 1.4207 1.093 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 8 8 9 4 4 5 3 3 8 3 3 9 10 10 12 3 3 10 2 2 4 2 2 5 6 6 7 2 2 2 23 23 24 6 6 14 6 6 15 12 12 16 13 13 16 1 1 14 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 9 11 11 5 7 7 8 17 17 9 18 18 12 13 13 10 19 19 4 20 20 5 21 21 7 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 113.032 119.2133 120.3291 120.4189 115.4247 124.7753 119.7999 121.1494 121.316 117.5344 121.5478 120.1596 118.2924 123.5122 118.6076 117.8802 125.3824 115.5557 119.0619 121.5196 116.3035 122.1769 121.1449 116.4945 122.3606 127.3392 114.5184 118.1424 109.6927 110.2658 109.646 109.3448 108.5155 109.3475 121.1019 120.3538 118.5443 121.6343 119.2549 119.1109 119.6359 120.1696 120.1945 119.2471 121.9823 118.7705 123.1642 116.3352 120.5006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 30 30 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 7 7 4 4 7 7 4 4 5 5 3 3 17 17 3 3 18 18 12 12 13 13 10 10 13 13 10 10 12 12 3 3 19 19 6 6 26 26 6 6 27 27 12 12 28 28 13 13 29 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 4 20 4 20 5 21 5 21 23 24 25 23 24 25 8 17 8 17 9 18 9 18 10 19 10 19 2 20 2 20 2 21 2 21 7 22 7 22 14 26 14 26 15 27 15 27 6 22 6 22 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 0.0028 -179.9985 -0.2209 179.775 -177.9657 2.0301 0.222 -179.7749 177.9648 -2.0321 -32.1911 88.2862 -151.2629 150.0914 -89.4313 31.0196 0.0743 179.9015 -179.7898 0.0374 -0.0726 -179.8818 179.7987 -0.0104 0.0005 179.9807 -179.858 0.1222 0.0711 -179.9245 -179.7625 0.2419 -0.0745 179.9222 179.738 -0.2653 -0.0096 179.9752 -179.997 -0.0121 -179.983 0.009 0.0045 179.9964 179.9858 -0.017 -0.0023 179.995 -179.9939 0.0217 0.0266 -179.9578 -0.0023 179.9911 -179.9944 -0.001 -0.002 179.9997 -179.9993 0.0025 179.9965 -0.0022 0.0031 -179.9956 -179.9945 0.0043 0.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:11,10,7,12,13,14,15,4,5,8,9,6,3,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/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/rA:30ONC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s2s4;s2s5;s6s7;s2;s6;s6;s12;s13;s1s14s15;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.724002 0.000000 7.920293 2.825103 0.000000 8.588510 2.401429 1.420750 0.000000 8.903763 2.400925 1.424188 2.417078 0.000000 4.147624 6.596038 3.828744 4.446731 4.967947 0.000000 6.512311 4.259468 1.434860 2.517451 2.475960 2.493671 0.000000 9.972362 1.382497 2.445954 1.384011 2.775218 5.829321 3.777608 0.000000 10.241207 1.385150 2.447561 2.776695 1.381941 6.231370 3.749288 2.396824 0.000000 5.590293 5.181015 2.480358 3.002929 3.753609 1.444226 1.362238 4.385151 4.924225 0.000000 12.196981 1.480332 4.305359 3.755478 3.754379 8.062017 5.739659 2.480092 2.481629 6.637542 0.000000 3.668903 7.249102 4.425802 5.358979 5.269748 1.413768 2.991136 6.701957 6.629917 2.504492 8.728878 0.000000 3.602496 7.573821 4.945815 5.261649 6.207415 1.422276 3.751802 6.625973 7.391871 2.468429 8.998594 2.440061 0.000000 2.431183 8.637692 5.813807 6.710123 6.637501 2.442043 4.378960 8.066451 8.005047 3.774693 10.117581 1.388924 2.817746 0.000000 2.336406 8.908082 6.216639 6.625075 7.405553 2.442013 4.929601 7.995904 8.646834 3.744520 10.346775 2.816375 1.381634 2.465859 0.000000 1.355448 9.369162 6.568365 7.239082 7.576546 2.794528 5.166126 8.622481 8.903740 4.238311 10.841709 2.404126 2.404576 1.407932 1.414498 0.000000 8.131640 3.386672 2.182839 1.096789 3.421588 4.087558 2.769843 2.141649 3.873248 2.719364 4.621158 5.218042 4.636952 6.487859 6.018586 6.810470 0.000000 8.713844 3.389179 2.184220 3.420451 1.097771 5.047008 2.696563 3.872829 2.142764 4.058608 4.623725 5.045841 6.397819 6.345953 7.471557 7.435096 4.343823 0.000000 6.344968 4.821149 2.153316 3.464896 2.636785 2.742981 1.097671 4.599267 4.016614 2.126351 6.274231 2.678029 4.147783 4.018575 5.122115 5.052992 3.847858 2.385764 0.000000 10.601392 2.135820 3.452635 2.172913 3.876947 6.505864 4.686538 1.102213 3.383335 5.082164 2.660532 7.508507 7.126310 8.840577 8.507944 9.268938 2.489360 4.974331 5.589592 0.000000 11.049876 2.137438 3.455316 3.878238 2.172400 7.139932 4.646938 3.382334 1.102070 5.897204 2.660874 7.395190 8.361933 8.742148 9.576050 9.732386 4.974507 2.493351 4.724053 4.267668 0.000000 6.102946 5.065940 2.734585 2.691668 4.145924 2.156443 2.132169 4.031221 5.108991 1.101318 6.447100 3.453408 2.611024 4.598325 3.991235 4.792903 2.035392 4.688314 3.103154 4.521747 6.164239 0.000000 12.576196 2.154966 4.833416 4.021132 4.519768 8.434001 6.249240 2.659621 3.363651 6.994337 1.108216 9.223981 9.248848 10.603189 10.618101 11.224567 4.707270 5.464016 6.900831 2.421245 3.660544 6.653987 0.000000 12.623964 2.144279 4.807144 4.251690 4.255693 8.508775 6.214668 3.010108 3.018618 7.095532 1.110417 9.174753 9.429328 10.555525 10.773035 11.273874 5.070646 5.080916 6.738303 3.085201 3.097852 6.891828 1.791615 0.000000 12.734779 2.154868 4.833196 4.522838 4.016053 8.643800 6.235873 3.365151 2.655291 7.254668 1.108330 9.184724 9.668836 10.568086 10.989097 11.385585 5.465236 4.704819 6.625113 3.665882 2.411602 7.180982 1.776230 1.790960 0.000000 4.568730 6.807080 4.051327 5.199749 4.635030 2.172483 2.688316 6.459619 6.016775 2.740056 8.269716 1.093591 3.432971 2.146710 3.909953 3.396801 5.286324 4.231710 2.005602 7.371910 6.672821 3.821588 8.860538 8.716134 8.625785 0.000000 4.475321 7.405746 5.004501 5.016370 6.370137 2.179983 4.040017 6.315270 7.426337 2.677788 8.765369 3.431328 1.093177 3.910907 2.140674 3.398224 4.210973 6.736327 4.672894 6.659931 8.459255 2.345637 8.903211 9.183229 9.516874 4.337664 0.000000 2.714932 9.257454 6.463539 7.489536 7.112782 3.429927 5.048270 8.811415 8.494571 4.659062 10.727900 2.157300 3.905617 1.087922 3.451067 2.175866 7.375051 6.664748 4.481670 9.650217 9.131921 5.566245 11.281396 11.161562 11.099291 2.477811 4.998790 0.000000 2.534795 9.723721 7.115663 7.380913 8.362920 3.445148 5.894338 8.724271 9.561172 4.637016 11.132598 3.907721 2.170019 3.442475 1.091943 2.167800 6.664636 8.492146 6.167736 9.136691 10.524050 4.694066 11.333616 11.548227 11.822818 5.001301 2.498696 4.336242 0.000000 0.997516 11.130996 8.306843 9.102873 9.171169 4.672323 6.875329 10.479225 10.536407 6.105884 12.610921 3.908035 4.371353 2.534467 3.216040 1.975013 8.742995 8.864235 6.552352 11.178053 11.274951 6.743014 13.052940 13.038590 13.086491 4.637110 5.323367 2.390756 3.525405 0.000000 2.5692630 0.1642964 0.1545754 -10.07905 -10.07843 -10.06285 -10.06199 -10.04569 -10.03235 -10.03060 -10.02757 -10.02247 -10.02244 -10.01257 -1.10099 -1.07119 -0.92104 -0.90433 -0.86528 -0.85349 -0.81370 -0.80313 -0.77557 -0.74754 -0.72722 -0.68731 -0.68489 -0.64433 -0.62797 -0.61493 -0.60771 -0.57918 -0.57004 -0.56799 -0.55299 -0.54541 -0.53053 -0.51520 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4.250606 4.254814 8.568038 6.233807 3.005101 3.013409 7.148522 1.103229 9.283834 9.476501 10.672884 10.841952 11.388035 5.044381 5.064440 6.743804 3.055158 3.073405 6.937204 1.797963 0.000000 12.880584 2.127873 4.838642 4.517196 4.002054 8.698908 6.246045 3.349339 2.631814 7.300336 1.100462 9.290720 9.714959 10.686812 11.059884 11.502815 5.439655 4.671984 6.620160 3.625373 2.364630 7.218891 1.786447 1.797933 0.000000 4.613599 6.983132 4.193124 5.355505 4.798118 2.198997 2.811417 6.617815 6.186758 2.797383 8.454233 1.094580 3.457505 2.149059 3.933115 3.427069 5.465001 4.412720 2.160301 7.529941 6.849546 3.872481 9.008634 8.871119 8.776079 0.000000 4.535827 7.449917 5.021755 5.042885 6.405099 2.190338 4.069535 6.350480 7.460922 2.682088 8.815568 3.451504 1.096285 3.923378 2.155254 3.423191 4.269961 6.790399 4.720088 6.713038 8.491080 2.332531 8.916760 9.205405 9.538042 4.369890 0.000000 2.742058 9.418203 6.587566 7.620215 7.270720 3.459383 5.158152 8.946850 8.659025 4.702058 10.898005 2.168410 3.923822 1.096758 3.464036 2.192897 7.527823 6.855391 4.629866 9.784845 9.313396 5.594681 11.409745 11.302008 11.241980 2.473178 5.020106 0.000000 2.575740 9.799632 7.170226 7.435935 8.441914 3.473223 5.961092 8.783959 9.636977 4.660451 11.212076 3.931238 2.182982 3.451445 1.093032 2.169749 6.745768 8.600270 6.265390 9.206536 10.603784 4.695991 11.370848 11.597784 11.876071 5.025543 2.509854 4.352846 0.000000 0.990739 11.295747 8.440321 9.238471 9.338173 4.733624 7.004726 10.619161 10.706442 6.172523 12.782842 3.951800 4.416230 2.566199 3.246340 1.991657 8.901538 9.066080 6.720370 11.319556 11.460589 6.789886 13.180483 13.179855 13.232764 4.665396 5.368257 2.414945 3.556495 0.000000 2.5579079 0.1596973 0.1504607 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= 181 182 182 182 182 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 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= 7750 NPrTT= 39718 LenC2= 6571 LenP2D= 21733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.40D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.512447945248 -670.573010083829 -0.060562138581 -670.601856886647 -0.028846802818 -670.178691573928 0.423165312719 -670.718719356408 -0.540027782480 -670.732599514186 -0.013880157778 -670.744352121120 -0.011752606934 -670.745746934107 -0.001394812987 -670.745804926365 -0.000057992259 -670.745808617029 -0.000003690664 -670.745810305849 -0.000001688820 -670.745841886979 -0.000031581130 -670.745842022859 -0.000000135880 -670.745841990274 0.000000032585 -670.745842178687 -0.000000188413 -670.745842186407 -0.000000007719 -670.745842186854 -0.000000000448 -670.745842186920 -0.000000000065 -670.745842186921 -0.000000000002 -670.745842186914 0.000000000008 -670.745842187 20 6.677815852020e+02 -3.425277077610e+03 1.146406254058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39006248e+00 -5.20264011e-01 -3.72839868e-03 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026370157 -0.010529078 -0.000008499 -0.007772616 -0.001150390 0.002830850 0.006377292 -0.004050137 -0.000081773 0.001731311 0.013510274 -0.000592810 0.001954188 -0.010938102 -0.000246878 -0.009505262 0.006960809 -0.000062510 -0.013447077 -0.015358903 0.000386909 -0.000054412 0.006419559 -0.000087068 -0.005843284 -0.003822606 0.000110565 0.015562523 0.013691401 -0.000277199 -0.016221348 0.002097866 -0.002265923 -0.003944955 -0.011099940 0.000180790 -0.005947877 0.007523504 -0.000066034 -0.003811915 -0.003964983 0.000076750 0.005260236 0.003181097 -0.000068185 -0.002767246 0.008282227 -0.000100615 -0.005026921 -0.000751301 0.000113918 -0.002518019 0.002036203 0.000068562 -0.001264508 0.000964927 0.000006710 -0.000167913 -0.007823255 0.000273390 0.001964598 0.007528764 0.000027688 0.000778017 -0.001576319 0.000032909 0.005719373 -0.002601928 -0.001419130 0.003233338 -0.000358012 0.002642183 0.006328464 0.001050345 -0.001432409 0.001601752 -0.001418979 0.000003033 -0.001294424 0.001670341 -0.000018156 0.002460337 -0.005044886 0.000057884 0.000970882 -0.000356812 -0.000004737 -0.000724693 0.005928317 -0.000080213 0.026370157 0.006063559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.750725571904 -670.750738724688 -0.000013152784 -670.750734997887 0.000003726801 -670.750740145419 -0.000005147531 -670.750740323633 -0.000000178214 -670.750740336929 -0.000000013296 -670.750740338685 -0.000000001756 -670.750740338994 -0.000000000309 -670.750740339039 -0.000000000045 -670.750740339057 -0.000000000017 -670.750740339 10 6.673886739465e+02 -3.407131293331e+03 1.137589916284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.909435 -14.231063 -10.105530 -10.105232 -10.092140 -10.083292 -10.078479 -10.064753 -10.063214 -10.049805 -10.036602 -10.036277 -10.031507 -10.027367 -10.026690 -10.016946 -1.091349 -1.068901 -0.915354 -0.899209 -0.863078 -0.849445 -0.813322 -0.799547 -0.775224 -0.746375 -0.726431 -0.684347 -0.682124 -0.643336 -0.624642 -0.612149 -0.605478 -0.577878 -0.569369 -0.568278 -0.551123 -0.545166 -0.529250 -0.514351 -0.505156 -0.494207 -0.493125 -0.490801 -0.481942 -0.476475 -0.455827 -0.451233 -0.444014 -0.431427 -0.419013 -0.405366 -0.398889 -0.362348 -0.346696 -0.306533 -0.241858 -0.200216 -0.171208 -0.152329 -0.108042 -0.078028 -0.068082 -0.055805 -0.043390 -0.039578 -0.032092 -0.020039 -0.012832 -0.004113 0.000620 0.004642 0.013017 0.023004 0.036013 0.042431 0.046229 0.054019 0.063937 0.071545 0.081343 0.091236 0.096800 0.108834 0.114321 0.134355 0.135532 0.144329 0.147444 0.161390 0.164559 0.167445 0.169301 0.178489 0.190537 0.193002 0.195783 0.198487 0.209654 0.212410 0.219415 0.222586 0.234691 0.240323 0.243454 0.246836 0.252707 0.263541 0.273243 0.276536 0.281713 0.287342 0.295328 0.297046 0.312457 0.320137 0.324283 0.328777 0.342864 0.359395 0.363786 0.370308 0.381360 0.389242 0.416499 0.421707 0.439022 0.455934 0.479553 0.492102 0.515118 0.517082 0.543748 0.550269 0.558677 0.591281 0.604139 0.642470 0.650875 0.699825 0.723736 0.736399 0.753902 0.770435 0.778342 0.789012 0.807999 0.826434 0.836087 0.853237 0.868472 0.889681 0.901697 0.906841 0.931861 0.941300 0.945251 0.971219 0.989360 1.020019 1.037644 1.077548 1.090069 1.138521 1.143227 1.194348 1.217875 1.238647 1.329536 1.352927 1.379741 1.612770 22.130482 22.269991 22.346605 22.368377 22.390727 22.404731 22.449981 22.472863 22.540539 22.563128 22.587159 22.602108 22.636961 22.669892 31.294576 41.402419 29.116209 22.046076 15.955064 15.955217 15.957165 15.955416 15.956803 15.953382 15.953451 15.953908 15.953511 15.954345 15.954524 15.954575 15.954241 15.953990 2.596883 1.906692 1.560729 1.539391 1.686954 1.577193 1.630020 1.615925 1.715369 1.543751 1.667397 1.595837 1.437592 1.424879 1.315433 1.405993 1.566138 1.389883 1.198550 1.186185 1.304653 1.389748 1.428891 1.264406 1.200143 1.236057 1.052382 1.505340 1.376154 1.268179 1.433213 1.600091 1.235539 1.739255 1.371771 1.823261 1.178952 1.463173 1.147836 1.586624 1.605964 1.420064 1.595584 1.431692 1.689744 1.487547 1.492443 1.684651 1.136520 1.485717 1.364855 1.305921 1.306676 1.749645 1.356573 1.371774 1.237325 1.099129 1.417214 1.707885 1.079060 1.305007 1.358263 1.516510 1.401275 1.657213 1.499844 1.533680 1.081856 1.323070 1.304715 1.672310 1.548614 1.318132 1.319641 1.445098 1.434532 1.371370 1.438791 1.379439 2.121008 1.667967 1.626542 1.338024 1.546411 1.455361 1.839283 1.385529 2.198059 1.481805 1.884851 1.766872 2.255429 1.684110 1.802252 1.972616 1.510066 2.252065 1.946764 1.494127 1.984181 2.424966 2.023603 1.496766 2.206075 1.536040 2.109401 1.503956 2.651309 2.195841 2.609712 2.882142 2.435658 2.301454 1.856357 3.255630 1.950606 2.712254 2.224327 2.614848 2.350946 2.411207 2.130633 2.586493 2.900070 2.431197 2.906355 2.826346 2.790459 2.821875 2.809077 2.826125 2.756981 2.793200 2.906594 2.978848 2.565137 2.930423 3.039295 2.752765 2.706873 2.709670 2.929644 2.612918 2.584544 2.746680 2.721661 2.870702 2.982161 2.737376 2.783354 2.788785 3.117905 3.097583 3.047799 5.021975 57.409178 57.404840 57.402979 57.405295 57.399486 57.402574 57.405083 57.397152 57.400664 57.394241 57.395616 57.398003 57.390532 57.382853 80.072518 105.846083 6.673886739465D+02 PT757.200S 2017-11-11T21:47:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 H H H H H H H H H H H H H H -0.378037 -0.065584 0.500645 -0.297544 -0.308925 0.533179 -0.298468 -0.181897 -0.173527 -0.277950 -0.604469 -0.334576 -0.363201 -0.412592 -0.356551 0.313217 0.246744 0.259469 0.226878 0.277883 0.279188 0.223257 0.262457 0.279491 0.262200 0.229091 0.246748 0.250549 0.280977 0.381345 1.00000 -10.08329 -10.07848 -10.06475 -10.06321 -10.04980 -10.03660 -10.03628 -10.03151 -10.02737 -10.02669 -10.01695 -1.09135 -1.06890 -0.91535 -0.89921 -0.86308 -0.84944 -0.81332 -0.79955 -0.77522 -0.74638 -0.72643 -0.68435 -0.68212 -0.64334 -0.62464 -0.61215 -0.60548 -0.57788 -0.56937 -0.56828 -0.55112 -0.54517 -0.52925 -0.51435 -0.50516 -0.49421 -0.49313 -0.49080 -0.48194 -0.47647 -0.45583 -0.45123 -0.44401 -0.43143 -0.41901 -0.40537 -0.39889 -0.36235 -0.34670 -0.30653 -0.24186 -0.20022 -0.17121 -0.15233 -0.10804 -0.07803 -0.06808 -0.05581 -0.04339 -0.03958 -0.03209 -0.02004 -0.01283 -0.00411 0.00062 0.00464 0.01302 0.02300 0.03601 0.04243 0.04623 0.05402 0.06394 0.07154 0.08134 0.09124 0.09680 0.10883 0.11432 0.13436 0.13553 0.14433 0.14744 0.16139 0.16456 0.16745 0.16930 0.17849 0.19054 0.19300 0.19578 0.19849 0.20965 0.21241 0.21942 0.22259 0.23469 0.24032 0.24345 0.24684 0.25271 0.26354 0.27324 0.27654 0.28171 0.28734 0.29533 0.29705 0.31246 0.32014 0.32428 0.32878 0.34286 0.35939 0.36379 0.37031 0.38136 0.38924 0.41650 0.42171 0.43902 0.45593 0.47955 0.49210 0.51512 0.51708 0.54375 0.55027 0.55868 0.59128 0.60414 0.64247 0.65087 0.69982 0.72374 0.73640 0.75390 0.77044 0.77834 0.78901 0.80800 0.82643 0.83609 0.85324 0.86847 0.88968 0.90170 0.90684 0.93186 0.94130 0.94525 0.97122 0.98936 1.02002 1.03764 1.07755 1.09007 1.13852 1.14323 1.19435 1.21787 1.23865 1.32954 1.35293 1.37974 1.61277 22.13048 22.26999 22.34660 22.36838 22.39073 22.40473 22.44998 22.47286 22.54054 22.56313 22.58716 22.60211 22.63696 22.66989 31.29458 41.40242 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 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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 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 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|29 H 1S|2S|30 H 1S|2S 1.13230 0.85942 0.95231 0.89437 1.03873 1.13173 1.28519 0.26939 0.31784 0.50406 1.15923 0.83106 0.84057 0.66969 0.99487 0.99891 1.08011 0.07419 0.04124 0.38265 1.17446 0.81389 0.76883 0.40701 0.93982 0.91187 0.71863 -0.14380 -0.29082 0.20411 1.17432 0.81400 0.75048 0.57626 0.92043 0.94356 0.76704 0.04237 0.09406 0.21825 1.17434 0.81401 0.75228 0.57455 0.91026 0.95399 0.76254 -0.00319 0.14723 0.22419 1.17432 0.81395 0.75377 0.42112 0.90580 0.91421 0.79736 -0.14576 -0.36572 0.21513 1.17429 0.81398 0.74409 0.56119 0.89646 0.94263 0.79934 0.00375 0.13030 0.24453 1.17441 0.81410 0.76770 0.47854 0.92012 0.89310 0.77176 0.05590 0.09781 0.20390 1.17441 0.81413 0.76881 0.47897 0.96610 0.84880 0.76974 0.09326 0.05912 0.20059 1.17446 0.81382 0.76274 0.57343 0.93436 0.95051 0.69526 0.01045 0.13575 0.22429 1.17425 0.81436 0.73984 0.71726 0.72547 0.98490 0.98420 0.04814 0.18969 0.20873 1.17440 0.81399 0.75555 0.56247 0.92980 0.93436 0.73842 0.09844 0.10918 0.22198 1.17442 0.81399 0.75738 0.55958 0.92975 0.93674 0.73087 0.09071 0.12772 0.23518 1.17433 0.81410 0.74644 0.55133 0.91869 0.92128 0.79333 0.09281 0.10944 0.25591 1.17434 0.81408 0.75096 0.56502 0.93528 0.92007 0.77460 0.07808 0.10503 0.22635 1.17452 0.81399 0.78427 0.32344 0.77049 0.96960 0.76898 -0.00923 -0.08070 0.18651 0.51098 0.23829 0.50863 0.23075 0.51480 0.25435 0.50999 0.21472 0.50993 0.21267 0.51711 0.26048 0.50740 0.23279 0.50513 0.21411 0.50741 0.23311 0.51601 0.25041 0.51360 0.24258 0.51035 0.24487 0.50739 0.21379 0.47682 0.14257 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 H H H H H H H H H H H H H H -0.385328 -0.072516 0.496000 -0.300774 -0.310204 0.515830 -0.310554 -0.177322 -0.173929 -0.275057 -0.586845 -0.338583 -0.356349 -0.377660 -0.343818 0.298131 0.250739 0.260626 0.230850 0.275291 0.277402 0.222408 0.259805 0.280752 0.259482 0.233586 0.243819 0.244779 0.278823 0.380619 1.00000 -3.42716192e+00 -4.98280437e-01 -9.26292364e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7110 -1.2665 -0.0235 8.8026 19.9430 -68.7023 -98.3987 -13.4304 -0.1976 -0.3335 68.9956 -19.6496 -49.3460 -13.4304 -0.1976 -0.3335 -271.9734 -1.5116 1.5782 6.9900 -68.4810 0.7071 -1.7723 0.5990 1.5538 0.7433 -4254.7821 -530.3286 -110.9211 -585.6029 18.4123 10.6896 2.8616 33.0002 3.9859 -1064.3859 -1410.9423 -138.5752 -2.4055 -0.5004 3.1837 0 -670.7507403 6.635E-9 9.479E-5 51.2965757,-14.6090232,-36.6875524,-9.9851806,-0.1469211,-0.2479843 C01 [X(C14H14N1O1)] -3.3423563 -0.4937916 0.0074601 @ 0.000199106 0.000038731 -0.000001830 0.000337176 -0.000123082 0.000042692 0.000055432 -0.000000535 -0.000004461 0.000012056 -0.000119621 0.000000940 0.000004471 0.000080396 -0.000001280 -0.000027588 0.000212679 -0.000003705 -0.000107374 -0.000053045 -0.000007330 -0.000140605 0.000075120 -0.000033334 -0.000185523 0.000048236 -0.000021065 0.000116008 0.000013184 -0.000002553 -0.000358478 0.000070212 -0.000060365 0.000116729 -0.000109098 0.000000380 -0.000124541 -0.000094582 0.000002860 -0.000007161 -0.000132584 0.000001188 0.000309303 -0.000066801 -0.000001151 -0.000319721 0.000188923 -0.000001881 0.000000262 0.000030281 0.000010024 0.000024931 -0.000016691 0.000007381 -0.000009918 0.000028833 0.000001762 0.000022001 -0.000016875 0.000019157 0.000040202 -0.000004763 0.000015782 -0.000024715 -0.000030371 0.000001589 0.000045780 -0.000000088 0.000031838 0.000062493 -0.000011104 -0.000017511 0.000040178 -0.000021461 0.000022095 -0.000027125 0.000019347 -0.000000776 -0.000006224 0.000001296 0.000000652 0.000002445 0.000055564 -0.000001527 -0.000066977 0.000013226 0.000000456 0.000017377 -0.000075329 -0.000000026 198.15589999999992 AuxInfo=1/0/N:11,10,7,12,13,14,15,4,5,8,9,6,3,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/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/rA:30ONC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s2s4;s2s5;s6s7;s2;s6;s6;s12;s13;s1s14s15;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000209741 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 1 1 AuxInfo=1/0/N:11,10,7,12,13,14,15,4,5,8,9,6,3,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/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/rA:30ONC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s2s4;s2s5;s6s7;s2;s6;s6;s12;s13;s1s14s15;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29289.inp" -scrdir="/scratch/" chk=000209741-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 000209741 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 1 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 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 1.0078250 0 2 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 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| 0.000360 0.000095 0.139950 0.025863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.732255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.4019641257 188 440 188 56 56 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 0 198.15589999999992 AuxInfo=1/0/N:11,10,7,12,13,14,15,4,5,8,9,6,3,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/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/rA:30ONC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s2s4;s2s5;s6s7;s2;s6;s6;s12;s13;s1s14s15;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.890423 0.000000 8.058191 2.857497 0.000000 8.729118 2.419643 1.440190 0.000000 9.071418 2.414823 1.438496 2.433575 0.000000 4.225623 6.677258 3.877196 4.514354 5.032954 0.000000 6.650609 4.298995 1.442480 2.554345 2.492479 2.541546 0.000000 10.116978 1.384967 2.463487 1.388010 2.777980 5.900205 3.809936 0.000000 10.410341 1.383574 2.467644 2.785984 1.388967 6.301156 3.773285 2.388067 0.000000 5.670927 5.254200 2.515141 3.068032 3.798943 1.447594 1.388004 4.452979 4.978417 0.000000 12.369439 1.488433 4.345452 3.779036 3.776863 8.150652 5.786839 2.493083 2.493008 6.719114 0.000000 3.727643 7.380220 4.524276 5.471943 5.389124 1.432675 3.081807 6.817147 6.754705 2.537357 8.867791 0.000000 3.664366 7.644012 4.987305 5.314451 6.268384 1.434725 3.800449 6.684642 7.453999 2.478475 9.074971 2.456297 0.000000 2.470509 8.777243 5.920347 6.823718 6.773801 2.465792 4.478265 8.183981 8.145539 3.809504 10.265018 1.398923 2.827094 0.000000 2.382137 9.001910 6.284716 6.698332 7.497369 2.472696 5.005165 8.073833 8.738173 3.773420 10.445708 2.838638 1.397391 2.471330 0.000000 1.383080 9.507715 6.678329 7.352686 7.715128 2.844063 5.277172 8.740077 9.043660 4.290621 10.986409 2.441835 2.431235 1.425818 1.420675 0.000000 8.296949 3.386145 2.213926 1.092007 3.445970 4.192829 2.841691 2.126129 3.876539 2.827103 4.619032 5.360636 4.723763 6.626466 6.120755 6.949517 0.000000 8.913449 3.389599 2.201323 3.440634 1.093563 5.128348 2.722063 3.870830 2.136577 4.109958 4.629224 5.185808 6.479594 6.512202 7.590037 7.604105 4.381317 0.000000 6.518566 4.847274 2.156160 3.494509 2.643246 2.805424 1.096888 4.619495 4.030136 2.146819 6.307361 2.795074 4.217011 4.154580 5.226304 5.199051 3.913961 2.406708 0.000000 10.750014 2.109839 3.467178 2.175745 3.868797 6.587222 4.723492 1.092137 3.354749 5.162074 2.638595 7.627705 7.198211 8.959887 8.595369 9.390661 2.474817 4.960878 5.611879 0.000000 11.230473 2.110611 3.470820 3.876718 2.178364 7.210330 4.668966 3.356269 1.091974 5.947018 2.642445 7.526074 8.424504 8.894777 9.671722 9.882075 4.966223 2.492092 4.740236 4.215484 0.000000 6.163527 5.127981 2.749769 2.741017 4.174225 2.150999 2.139272 4.091910 5.147690 1.099900 6.519499 3.475960 2.603893 4.616775 4.000290 4.823864 2.135679 4.720688 3.109885 4.603369 6.195668 0.000000 12.704950 2.128520 4.837376 4.005302 4.510907 8.486358 6.263027 2.636828 3.345610 7.042248 1.100537 9.325180 9.287138 10.709178 10.675912 11.326333 4.661853 5.442743 6.902520 2.370034 3.622970 6.694784 0.000000 12.765608 2.137780 4.820363 4.250606 4.254815 8.568038 6.233808 3.005101 3.013410 7.148522 1.103229 9.283834 9.476501 10.672884 10.841952 11.388035 5.044381 5.064441 6.743803 3.055158 3.073404 6.937205 1.797963 0.000000 12.880585 2.127873 4.838642 4.517196 4.002054 8.698909 6.246046 3.349339 2.631814 7.300336 1.100463 9.290720 9.714959 10.686812 11.059884 11.502816 5.439655 4.671984 6.620160 3.625374 2.364630 7.218891 1.786448 1.797933 0.000000 4.613599 6.983132 4.193124 5.355504 4.798118 2.198996 2.811416 6.617816 6.186757 2.797382 8.454233 1.094580 3.457504 2.149059 3.933115 3.427069 5.465001 4.412720 2.160301 7.529941 6.849546 3.872481 9.008634 8.871119 8.776079 0.000000 4.535827 7.449917 5.021754 5.042886 6.405099 2.190338 4.069535 6.350480 7.460922 2.682087 8.815568 3.451503 1.096284 3.923378 2.155253 3.423191 4.269962 6.790398 4.720088 6.713038 8.491080 2.332530 8.916760 9.205406 9.538043 4.369890 0.000000 2.742058 9.418203 6.587566 7.620216 7.270720 3.459383 5.158151 8.946851 8.659025 4.702058 10.898005 2.168411 3.923823 1.096758 3.464036 2.192897 7.527823 6.855391 4.629866 9.784846 9.313397 5.594680 11.409746 11.302008 11.241980 2.473179 5.020106 0.000000 2.575740 9.799631 7.170225 7.435935 8.441913 3.473223 5.961092 8.783959 9.636976 4.660450 11.212076 3.931238 2.182982 3.451445 1.093031 2.169748 6.745768 8.600270 6.265390 9.206536 10.603784 4.695990 11.370848 11.597784 11.876072 5.025543 2.509854 4.352845 0.000000 0.990739 11.295746 8.440320 9.238471 9.338172 4.733623 7.004725 10.619161 10.706441 6.172523 12.782841 3.951800 4.416230 2.566199 3.246339 1.991656 8.901538 9.066080 6.720370 11.319556 11.460589 6.789885 13.180483 13.179855 13.232763 4.665396 5.368256 2.414945 3.556494 0.000000 C14H14NO(1+) 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 0 198.15589999999992 AuxInfo=1/0/N:11,10,7,12,13,14,15,4,5,8,9,6,3,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/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/rA:30ONC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s2s4;s2s5;s6s7;s2;s6;s6;s12;s13;s1s14s15;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5579081 0.1596973 0.1504607 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= 7750 NPrTT= 39718 LenC2= 6571 LenP2D= 21733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.40D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.531041922222 -670.586912945863 -0.055871023642 -670.612426001668 -0.025513055804 -670.244999269530 0.367426732138 -670.726912091069 -0.481912821539 -670.737816275364 -0.010904184295 -670.749459274406 -0.011642999042 -670.750642025005 -0.001182750599 -670.750693989681 -0.000051964675 -670.750697933739 -0.000003944059 -670.750742341988 -0.000044408249 -670.750742142653 0.000000199335 -670.750742590407 -0.000000447754 -670.750742654480 -0.000000064073 -670.750742680169 -0.000000025689 -670.750742682963 -0.000000002795 -670.750742683051 -0.000000000087 -670.750742683038 0.000000000013 -670.750742683064 -0.000000000026 -670.750742683 19 6.673886665396e+02 -3.407131324135e+03 1.137589950786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208769. 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= 17766 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= 7.95D-15 1.08D-09 XBig12= 4.44D+03 6.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 5.82D+02 3.62D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 3.19D+00 1.65D-01. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.01D-03 3.69D-03. 61 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 9.69D-08 3.82D-05. 9 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 8.62D-12 2.69D-07. 1 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 1.53D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.096 -1.060 148.690 -1.039 -0.031 65.168 1356.877 -22.546 308.532 -1.485 0.028 95.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1425.400S 2017-11-11T21:54:02.000+01:00 -18.90943 -14.23106 -10.10553 -10.10523 -10.09214 -10.08329 -10.07848 -10.06475 -10.06321 -10.04980 -10.03660 -10.03628 -10.03151 -10.02737 -10.02669 -10.01695 -1.09135 -1.06890 -0.91535 -0.89921 -0.86308 -0.84944 -0.81332 -0.79955 -0.77522 -0.74638 -0.72643 -0.68435 -0.68212 -0.64334 -0.62464 -0.61215 -0.60548 -0.57788 -0.56937 -0.56828 -0.55112 -0.54517 -0.52925 -0.51435 -0.50516 -0.49421 -0.49312 -0.49080 -0.48194 -0.47647 -0.45583 -0.45123 -0.44401 -0.43143 -0.41901 -0.40537 -0.39889 -0.36235 -0.34670 -0.30653 -0.24186 -0.20022 -0.17121 -0.15233 -0.10804 -0.07803 -0.06808 -0.05580 -0.04339 -0.03958 -0.03209 -0.02004 -0.01283 -0.00411 0.00062 0.00464 0.01302 0.02301 0.03601 0.04243 0.04623 0.05402 0.06394 0.07155 0.08135 0.09124 0.09680 0.10883 0.11432 0.13436 0.13554 0.14433 0.14744 0.16140 0.16456 0.16745 0.16930 0.17849 0.19054 0.19300 0.19578 0.19849 0.20965 0.21241 0.21942 0.22259 0.23469 0.24033 0.24345 0.24684 0.25271 0.26354 0.27324 0.27653 0.28171 0.28734 0.29533 0.29704 0.31245 0.32014 0.32428 0.32878 0.34286 0.35939 0.36378 0.37031 0.38136 0.38924 0.41650 0.42170 0.43902 0.45593 0.47955 0.49210 0.51511 0.51708 0.54375 0.55027 0.55867 0.59128 0.60414 0.64247 0.65087 0.69983 0.72374 0.73640 0.75390 0.77044 0.77834 0.78901 0.80800 0.82644 0.83609 0.85324 0.86847 0.88968 0.90170 0.90685 0.93186 0.94130 0.94525 0.97122 0.98936 1.02002 1.03764 1.07755 1.09007 1.13852 1.14323 1.19435 1.21788 1.23865 1.32954 1.35293 1.37974 1.61277 22.13048 22.26999 22.34660 22.36838 22.39073 22.40473 22.44998 22.47286 22.54054 22.56313 22.58716 22.60211 22.63696 22.66989 31.29458 41.40242 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 H H H H H H H H H H H H H H -0.385329 -0.072535 0.496012 -0.300800 -0.310199 0.515829 -0.310554 -0.177308 -0.173919 -0.275058 -0.586842 -0.338606 -0.356342 -0.377660 -0.343825 0.298147 0.250743 0.260625 0.230849 0.275292 0.277405 0.222407 0.259805 0.280752 0.259481 0.233593 0.243819 0.244776 0.278825 0.380616 1.00000 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 O N C C C C C C C C C C C C C C -0.004713 -0.072535 0.496012 -0.050056 -0.049574 0.515829 -0.079705 0.097984 0.103485 -0.052651 0.213196 -0.105013 -0.112523 -0.132884 -0.065000 0.298147 1.00000 -3.33771735e+00 5.24033926e-01 2.07233222e-02 5.09095593e+02 -1.05956074e+00 1.48690226e+02 -1.03860989e+00 -3.06420389e-02 6.51675771e+01 -31.5499 -4.3019 -0.0004 -0.0002 0.0006 0.8441 9.4373 36.8097 38.7508 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 -30.4313 36.8055 38.6961 63.0284 83.6639 167.9644 173.0219 211.2060 245.0781 300.1395 356.4286 357.4291 398.5509 406.7067 415.2279 455.9471 466.0554 482.6663 486.6547 528.3634 571.6885 631.2443 661.2394 709.2855 736.0416 758.7805 789.9678 809.5107 827.5367 835.3318 836.0882 846.2098 872.6064 902.9287 949.5475 960.8793 969.3873 972.4825 987.5240 994.6252 1028.4629 1051.2437 1103.1070 1118.2898 1143.7654 1156.4423 1184.3459 1192.3930 1221.7860 1228.2606 1258.1223 1283.2925 1301.1258 1327.7583 1342.2236 1353.3749 1373.0512 1403.3952 1436.6115 1455.6050 1471.9490 1474.2515 1481.9455 1501.0149 1519.5734 1525.2586 1564.5657 1599.6137 1633.6794 1654.6743 3015.3666 3097.9716 3116.8900 3126.0371 3131.0048 3138.2031 3138.5564 3159.4145 3171.0214 3178.7307 3184.8437 3195.6879 3200.8071 3568.7222 1.0368 4.5988 3.7424 4.7544 4.7941 4.2193 5.6392 2.8920 5.4780 3.1223 3.7029 3.3570 3.4546 2.5152 2.7590 1.2171 7.3104 3.8164 2.4931 2.4193 5.9976 6.9568 6.8491 3.3136 3.5174 4.8773 5.3721 1.3178 1.4490 1.3079 5.9082 1.5828 4.2691 1.8916 1.3300 1.3367 1.3219 1.3710 1.2823 2.7682 2.8777 1.6132 1.5366 1.3436 1.2582 1.3417 1.5441 2.0827 1.6653 1.5970 1.3055 2.2703 1.5664 2.1473 1.3500 1.7618 2.4948 2.8872 1.2443 4.3279 1.2138 1.0890 2.9871 2.3213 2.8026 3.8242 5.6699 4.4428 5.7207 5.6716 1.0348 1.0899 1.1021 1.0887 1.0893 1.0907 1.1034 1.0957 1.0901 1.0892 1.0960 1.0978 1.1006 1.0665 0.0006 0.0037 0.0033 0.0111 0.0198 0.0701 0.0995 0.0760 0.1939 0.1657 0.2772 0.2527 0.3233 0.2451 0.2803 0.1491 0.9355 0.5238 0.3479 0.3979 1.1549 1.6333 1.7644 0.9822 1.1227 1.6545 1.9752 0.5088 0.5847 0.5377 2.4334 0.6678 1.9153 0.9086 0.7065 0.7271 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