Gaussian 09 GINC-KIMIK2081 CBGUSER 000253283 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,10,9,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s6;s4;s5;s7s9;s8;s8;s7;s11;s12;s14s15;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30981.inp" -scrdir="/scratch/" chk=000253283.chk nprocshared=4 mem=3GB #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 000253283 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 4 5 6 3 4 5 8 9 7 17 10 13 11 12 10 18 19 14 20 15 21 22 23 24 16 25 16 26 27 1.4142 1.4343 1.4013 1.3333 1.3693 1.3745 1.4627 1.429 1.3733 1.0917 1.4469 1.4908 1.4033 1.4033 1.3635 1.0921 1.0908 1.3973 1.0898 1.3973 1.0898 1.0985 1.1011 1.1011 1.399 1.0892 1.399 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 2 1 1 2 1 1 3 1 1 7 6 6 10 4 4 11 5 5 10 7 7 9 8 8 14 8 8 15 7 7 7 22 22 23 11 11 16 12 12 16 14 14 15 1 1 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 4 5 2 8 8 3 9 9 7 17 17 10 13 13 11 12 12 10 18 18 9 19 19 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 15 27 27 105.1942 132.9757 121.8301 110.571 109.0375 107.5799 124.3949 128.0252 107.6174 118.6016 133.781 118.4595 117.1267 124.4139 120.6142 120.8225 118.5634 119.7686 119.7693 120.4609 119.0197 117.6335 123.3469 121.4749 117.7644 120.7606 119.5321 120.0072 120.4554 119.5322 120.0071 120.4554 113.1854 111.2284 111.2243 106.8903 106.8919 107.0899 120.1714 119.8208 120.0066 120.1713 119.821 120.0065 120.1297 119.9346 119.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 4 3 3 2 2 1 1 2 2 1 1 3 3 1 1 17 17 6 6 13 13 6 6 6 10 10 10 4 4 12 12 4 4 11 11 5 5 18 18 8 8 20 20 8 8 21 21 11 11 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 3 4 4 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 8 2 8 3 9 3 9 7 17 7 17 5 1 8 1 9 11 12 11 12 10 18 10 18 10 13 10 13 9 19 9 19 22 23 24 22 23 24 14 20 14 20 15 21 15 21 7 19 7 19 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 0.0192 179.9954 -179.9797 -0.0035 0.0125 179.9934 -179.9884 -0.0075 -179.9996 -0.0005 0.0016 -179.9992 0.0545 -0.0458 179.9791 -0.0408 179.9824 -90.1871 90.2137 89.7841 -89.8151 0.0085 -179.9898 179.9834 -0.0149 0.0031 -179.9984 -179.996 0.0025 -0.0019 179.991 179.9996 -0.0075 -0.0523 -120.4132 120.3078 179.9462 59.5853 -59.6937 179.8905 -0.9432 -0.5132 178.6531 -179.8909 0.9436 0.5128 -178.6527 -0.0041 -179.9968 179.9941 0.0014 0.1341 179.7344 -179.0283 0.5719 -0.1334 -179.734 179.0283 -0.5723 0.2422 179.8287 -179.3573 0.2292 -0.2425 -179.8291 179.3573 -0.2293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6430 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.82D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00888 0.01259 0.01481 0.01502 0.01520 0.01606 0.01643 0.01805 0.01817 0.01974 0.02011 0.02055 0.02081 0.02089 0.02103 0.02103 0.02109 0.02114 0.02116 0.02117 0.02163 0.02255 0.07204 0.07330 0.15267 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16181 0.18661 0.22000 0.22010 0.22499 0.23534 0.23721 0.24757 0.24999 0.25002 0.25071 0.28289 0.31502 0.33556 0.33605 0.33812 0.33888 0.34584 0.34636 0.34735 0.34837 0.34862 0.34902 0.34909 0.34982 0.36883 0.37125 0.39742 0.40590 0.41621 0.41663 0.42523 0.44542 0.45263 0.45783 0.45855 0.48425 0.48692 0.49018 0.50610 0.52517 RFO step: Lambda=-1.90030612D-05. 1 2 3 0.00176814 0.00000329 0.00000000 0.00000284 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.64587 2.69027 2.63321 2.66349 2.57819 2.58470 2.80156 2.68994 2.62359 2.06447 2.73815 2.86528 2.68285 2.68283 2.63186 2.06424 2.07023 2.66958 2.07104 2.66958 2.07104 2.08492 2.09021 2.09022 2.67319 2.07029 2.67319 2.07029 2.07095 1.84255 2.30592 2.13472 1.90419 1.86207 1.90256 2.16079 2.21984 1.91341 2.07001 2.29977 2.08728 2.03643 2.15947 2.07681 2.10764 2.09873 2.10171 2.10165 2.07980 2.07608 2.06827 2.13884 2.12148 2.07191 2.08980 2.10151 2.08305 2.09846 2.10151 2.08305 2.09847 1.94883 1.93678 1.93680 1.88390 1.88388 1.87066 2.09605 2.09065 2.09645 2.09606 2.09064 2.09645 2.09143 2.09586 2.09586 -0.00114 3.14134 3.14061 -0.00010 -0.00027 -3.14141 3.14119 0.00005 3.14141 -0.00012 -0.00001 -3.14153 -0.00224 0.00211 -3.14041 0.00151 -3.14061 -1.57520 1.57394 1.56745 -1.56660 -0.00007 3.14140 -3.14109 0.00038 -0.00002 -3.14145 3.14150 0.00007 0.00000 -3.14143 3.14144 0.00001 -0.00063 -2.10326 2.10199 3.14112 1.03849 -1.03944 -3.13457 -0.01215 -0.00043 3.12199 3.13459 0.01214 0.00045 -3.12200 0.00004 3.14147 -3.14141 0.00001 -0.00098 3.13212 -3.12323 0.00988 0.00093 -3.13214 3.12321 -0.00986 0.00236 3.13548 -3.13072 0.00240 -0.00233 -3.13545 3.13071 -0.00241 0.00157 -0.00033 0.00060 0.00068 -0.00105 -0.00022 -0.00030 0.00075 -0.00041 -0.00009 0.00004 -0.00030 -0.00033 -0.00031 -0.00096 -0.00001 -0.00004 -0.00010 -0.00018 -0.00010 -0.00018 -0.00007 -0.00006 -0.00006 -0.00025 -0.00009 -0.00025 -0.00009 -0.00013 -0.00034 0.00042 -0.00008 -0.00098 0.00104 0.00069 -0.00024 -0.00045 -0.00040 -0.00020 0.00061 -0.00003 -0.00005 0.00008 0.00008 0.00017 -0.00025 -0.00016 -0.00013 0.00029 0.00015 -0.00026 0.00011 0.00008 -0.00025 0.00016 -0.00018 0.00013 0.00006 -0.00018 0.00013 0.00005 0.00028 0.00014 0.00014 -0.00023 -0.00023 -0.00013 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00006 0.00002 0.00005 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00012 -0.00011 -0.00007 -0.00008 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -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 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00340 -0.00065 0.00131 0.00435 -0.00275 -0.00112 -0.00048 0.00202 -0.00070 -0.00028 -0.00012 -0.00051 -0.00072 -0.00068 -0.00170 -0.00009 -0.00013 -0.00019 -0.00050 -0.00019 -0.00050 -0.00032 -0.00026 -0.00027 -0.00055 -0.00028 -0.00056 -0.00028 -0.00036 -0.00122 0.00114 0.00008 -0.00370 0.00248 0.00293 -0.00084 -0.00209 -0.00048 -0.00086 0.00135 0.00006 -0.00022 0.00017 0.00000 0.00045 -0.00045 -0.00059 -0.00047 0.00106 0.00049 -0.00093 0.00044 0.00024 -0.00094 0.00070 -0.00072 0.00058 0.00014 -0.00071 0.00058 0.00013 0.00134 0.00085 0.00079 -0.00127 -0.00126 -0.00063 0.00014 0.00009 -0.00022 0.00011 0.00010 -0.00022 0.00013 -0.00006 -0.00006 0.00296 0.00074 0.00246 0.00024 0.00052 -0.00052 0.00096 -0.00008 0.00055 0.00035 -0.00002 -0.00022 0.00554 -0.00531 -0.00300 -0.00365 -0.00243 0.00125 0.00116 -0.00139 -0.00148 0.00014 0.00047 -0.00118 -0.00085 0.00006 -0.00026 0.00027 -0.00004 0.00000 -0.00041 0.00031 -0.00010 0.00026 0.00038 0.00010 -0.00006 0.00006 -0.00022 -0.00051 -0.00052 -0.00042 -0.00043 0.00045 0.00053 0.00037 0.00045 -0.00010 0.00032 -0.00044 -0.00003 0.00012 0.00026 0.00013 0.00026 -0.00001 -0.00021 -0.00008 -0.00029 0.00025 0.00049 0.00010 0.00035 -0.00030 -0.00054 -0.00010 -0.00034 0.00340 -0.00065 0.00130 0.00440 -0.00276 -0.00113 -0.00048 0.00202 -0.00070 -0.00028 -0.00012 -0.00051 -0.00073 -0.00069 -0.00170 -0.00009 -0.00013 -0.00019 -0.00050 -0.00019 -0.00050 -0.00032 -0.00027 -0.00027 -0.00055 -0.00028 -0.00056 -0.00028 -0.00037 -0.00122 0.00114 0.00008 -0.00370 0.00245 0.00293 -0.00084 -0.00209 -0.00047 -0.00087 0.00133 0.00005 -0.00022 0.00016 0.00000 0.00044 -0.00044 -0.00059 -0.00047 0.00106 0.00049 -0.00092 0.00043 0.00024 -0.00094 0.00070 -0.00072 0.00058 0.00014 -0.00071 0.00058 0.00013 0.00133 0.00084 0.00079 -0.00127 -0.00126 -0.00062 0.00014 0.00008 -0.00022 0.00011 0.00010 -0.00022 0.00013 -0.00006 -0.00006 0.00296 0.00074 0.00246 0.00024 0.00052 -0.00052 0.00096 -0.00008 0.00055 0.00035 -0.00002 -0.00022 0.00553 -0.00530 -0.00299 -0.00365 -0.00242 0.00124 0.00115 -0.00139 -0.00148 0.00013 0.00047 -0.00118 -0.00085 0.00006 -0.00026 0.00027 -0.00004 0.00000 -0.00041 0.00031 -0.00010 0.00026 0.00038 0.00010 -0.00006 0.00006 -0.00022 -0.00051 -0.00052 -0.00042 -0.00043 0.00045 0.00053 0.00037 0.00045 -0.00010 0.00032 -0.00044 -0.00003 0.00012 0.00026 0.00012 0.00026 -0.00001 -0.00021 -0.00008 -0.00029 0.00025 0.00049 0.00010 0.00035 -0.00030 -0.00054 -0.00010 -0.00034 2.64927 2.68962 2.63451 2.66789 2.57543 2.58356 2.80108 2.69196 2.62289 2.06419 2.73803 2.86477 2.68212 2.68214 2.63016 2.06415 2.07010 2.66939 2.07054 2.66939 2.07054 2.08460 2.08994 2.08995 2.67264 2.07001 2.67263 2.07001 2.07059 1.84133 2.30706 2.13480 1.90049 1.86452 1.90549 2.15995 2.21774 1.91294 2.06914 2.30111 2.08733 2.03621 2.15964 2.07681 2.10808 2.09829 2.10112 2.10119 2.08086 2.07657 2.06735 2.13927 2.12172 2.07098 2.09049 2.10079 2.08363 2.09860 2.10080 2.08363 2.09859 1.95016 1.93763 1.93759 1.88263 1.88262 1.87004 2.09619 2.09073 2.09623 2.09618 2.09074 2.09624 2.09156 2.09580 2.09580 0.00182 -3.14110 -3.14012 0.00015 0.00026 3.14126 -3.14103 -0.00003 -3.14123 0.00023 -0.00003 3.14144 0.00329 -0.00319 3.13979 -0.00214 3.14015 -1.57395 1.57509 1.56607 -1.56807 0.00007 -3.14132 3.14092 -0.00047 0.00004 3.14148 -3.14141 0.00002 0.00000 3.14135 -3.14144 -0.00009 -0.00037 -2.10288 2.10209 3.14106 1.03855 -1.03966 -3.13508 -0.01267 -0.00085 3.12156 3.13505 0.01268 0.00082 -3.12155 -0.00005 -3.14140 3.14133 -0.00002 -0.00086 3.13238 -3.12310 0.01014 0.00092 -3.13236 3.12313 -0.01015 0.00260 3.13596 -3.13061 0.00275 -0.00263 -3.13600 3.13062 -0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001568 0.000281 0.008420 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.716504e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 4 5 6 3 4 5 8 9 7 17 10 13 11 12 10 18 19 14 20 15 21 22 23 24 16 25 16 26 27 1.4001 1.4236 1.3934 1.4095 1.3643 1.3678 1.4825 1.4235 1.3883 1.0925 1.449 1.5162 1.4197 1.4197 1.3927 1.0923 1.0955 1.4127 1.0959 1.4127 1.0959 1.1033 1.1061 1.1061 1.4146 1.0956 1.4146 1.0956 1.0959 -DE/DX = 0.0016|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 5 3 2 1 1 2 1 1 3 1 1 7 6 6 10 4 4 11 5 5 10 7 7 9 8 8 14 8 8 15 7 7 7 22 22 23 11 11 16 12 12 16 14 14 15 1 1 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 4 5 2 8 8 3 9 9 7 17 17 10 13 13 11 12 12 10 18 18 9 19 19 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 15 27 27 105.5703 132.1194 122.3103 109.1019 106.6889 109.0087 123.8041 127.1872 109.63 118.6026 131.7674 119.5923 116.6791 123.7287 118.9925 120.7591 120.2484 120.419 120.4159 119.1637 118.9507 118.503 122.5462 121.5516 118.712 119.7364 120.4078 119.3499 120.2331 120.4075 119.35 120.2334 111.6596 110.9695 110.9707 107.9393 107.9382 107.1811 120.095 119.7853 120.1179 120.0955 119.7849 120.1178 119.8303 120.0839 120.084 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 5 5 6 6 4 4 6 6 4 4 5 5 4 3 3 2 2 1 1 2 2 1 1 3 3 1 1 17 17 6 6 13 13 6 6 6 10 10 10 4 4 12 12 4 4 11 11 5 5 18 18 8 8 20 20 8 8 21 21 11 11 25 25 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 3 4 4 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 8 2 8 3 9 3 9 7 17 7 17 5 1 8 1 9 11 12 11 12 10 18 10 18 10 13 10 13 9 19 9 19 22 23 24 22 23 24 14 20 14 20 15 21 15 21 7 19 7 19 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 -0.0656 -180.0146 -180.0565 -0.0055 -0.0152 180.0107 -180.0231 0.0028 -180.0107 -0.0068 -0.0004 180.0035 -0.1283 0.1211 180.0679 0.0866 180.0561 -90.2522 90.18 89.8084 -89.7594 -0.0037 -180.0112 180.029 0.0216 -0.0009 180.008 -180.0051 0.0038 -0.0002 180.0096 -180.009 0.0007 -0.036 -120.5079 120.4353 179.9731 59.5011 -59.5556 -179.5976 -0.6962 -0.0245 178.877 179.599 0.6959 0.0258 -178.8773 0.0025 -180.0073 180.0103 0.0004 -0.056 179.4575 -178.9476 0.5658 0.0532 -179.4586 178.9467 -0.5652 0.135 179.6495 -179.3768 0.1377 -0.1336 -179.6481 179.3766 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:13,16,14,15,11,12,10,9,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s6;s4;s5;s7s9;s8;s8;s7;s11;s12;s14s15;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246046 0.000000 2.267122 1.333330 0.000000 1.414215 1.369290 2.221647 0.000000 1.434316 2.205121 1.374489 2.262860 0.000000 1.401306 3.630013 3.599697 2.581768 2.478103 0.000000 2.384043 4.567083 4.157422 3.761087 2.812213 1.373286 0.000000 2.544899 2.545971 3.641928 1.462693 3.682331 3.200895 4.555639 0.000000 2.462086 3.617138 2.578653 3.613436 1.429040 2.858193 2.452058 4.959132 0.000000 2.777916 4.552888 3.744788 4.160969 2.406589 2.450120 1.446871 5.285868 1.363479 0.000000 3.406811 3.413912 4.495957 2.479282 4.535731 3.867775 5.188180 1.403277 5.752340 6.001195 0.000000 3.407020 3.414135 4.495826 2.479296 4.535894 3.868117 5.188544 1.403282 5.752517 6.001474 2.436175 0.000000 3.765452 5.997097 5.647448 5.063585 4.302004 2.491251 1.490789 5.609875 3.789162 2.525574 6.105373 6.105805 0.000000 4.669765 4.689385 5.839681 3.757669 5.878844 4.929237 6.256453 2.419657 7.073293 7.216751 1.397326 2.803456 6.982276 0.000000 4.669917 4.689544 5.839579 3.757677 5.878969 4.929508 6.256756 2.419661 7.073437 7.216984 2.803459 1.397324 6.982656 2.424643 0.000000 5.186292 5.211554 6.406511 4.254834 6.445653 5.380610 6.725752 2.792141 7.647769 7.752108 2.423739 2.423737 7.379945 1.398955 1.398956 0.000000 2.133188 4.133463 4.397324 2.863820 3.442229 1.091690 2.184559 2.947836 3.948477 3.470101 3.454456 3.454827 2.780161 4.279714 4.280017 4.635924 0.000000 3.440110 4.132028 2.886672 4.425887 2.163882 3.949637 3.464192 5.841518 1.092055 2.165336 6.636669 6.636762 4.689903 7.990866 7.990943 8.587460 5.039200 0.000000 3.867504 5.594523 4.689342 5.251268 3.408623 3.413985 2.180257 6.363980 2.137778 1.090751 7.048050 7.048302 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2.729351 6.470426 7.037894 1.767001 1.771350 0.000000 5.481683 5.499698 6.614625 4.633913 6.653846 5.676769 6.943653 3.407614 7.804744 7.914841 2.157011 3.892658 7.586520 1.089230 3.411278 2.160459 5.009515 8.709164 8.908724 2.491391 4.982292 7.049280 8.489466 8.025921 0.000000 5.481915 5.499940 6.614466 4.633927 6.654044 5.677188 6.944140 3.407619 7.804977 7.915221 3.892661 2.157011 7.587144 3.411278 1.089230 2.160459 5.009977 8.709291 8.909082 4.982295 2.491393 7.049399 8.028146 8.489099 4.310076 0.000000 6.252569 6.280920 7.490293 5.343975 7.529478 6.362649 7.682740 3.881282 8.714528 8.767860 3.409564 3.409561 8.226574 2.159618 2.159618 1.089142 5.542778 9.665985 9.773994 4.312765 4.312763 7.559470 8.914080 8.912676 2.487175 2.487173 0.000000 1.0123300 0.3484536 0.2859903 -9.96188 -9.93961 -9.93212 -9.92892 -9.92646 -9.91612 -9.91610 -9.91552 -9.91446 -9.91440 -9.90887 -0.99267 -0.88235 -0.80256 -0.77907 -0.74615 -0.71694 -0.69148 -0.68179 -0.66320 -0.59340 -0.58389 -0.57439 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1.04141 1.05766 1.06542 1.09992 1.11736 1.13564 1.15652 1.19082 1.23318 1.25439 1.30723 1.30891 1.34222 1.39016 1.45564 1.50513 1.51265 22.27222 22.36382 22.48443 22.52058 22.54550 22.56039 22.60383 22.61185 22.67099 22.67883 22.68759 22.73404 22.78420 31.42440 31.50281 31.58182 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 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3.403191 2.798328 4.252602 4.251383 4.619225 0.000000 3.432296 4.167163 2.856441 4.417063 2.168749 3.942849 3.485154 5.846380 1.092349 2.183986 6.662283 6.662321 4.753859 8.031668 8.031692 8.637766 5.032549 0.000000 3.874594 5.629884 4.682256 5.247191 3.423073 3.426994 2.196550 6.360264 2.157175 1.095516 7.059559 7.058990 2.761213 8.266422 8.265920 8.809639 4.369962 2.523954 0.000000 3.466238 3.460657 4.432980 2.726754 4.421793 3.938648 5.147719 2.177590 5.555850 5.842700 1.095947 3.439935 6.085360 2.180801 3.922458 3.444024 3.668872 6.393380 6.859716 0.000000 3.465238 3.459993 4.434153 2.726684 4.421590 3.936728 5.145931 2.177584 5.555433 5.841586 3.439938 1.095947 6.083248 3.922470 2.180803 3.444031 3.666413 6.393454 6.858678 4.342163 0.000000 4.029049 6.258889 6.156172 5.119435 4.883647 2.638828 2.179705 5.333974 4.658147 3.496499 5.716334 5.714688 1.103291 6.404784 6.403290 6.722523 2.451367 5.638117 3.834415 5.823470 5.820603 0.000000 4.446028 6.638987 6.201312 5.734117 4.857055 3.258325 2.173200 6.293613 4.200561 2.881214 6.941932 6.619455 1.106091 7.798447 7.512863 8.059654 3.567765 4.982746 2.807576 7.032126 6.457205 1.786740 0.000000 4.445685 6.638941 6.201007 5.733581 4.856967 3.257930 2.173219 6.292796 4.200763 2.881603 6.619581 6.940048 1.106097 7.512743 7.796503 8.058539 3.567119 4.983018 2.808247 6.458286 7.029608 1.786731 1.780359 0.000000 5.524796 5.539611 6.714919 4.692716 6.696263 5.686559 6.955076 3.448154 7.834291 7.933849 2.175664 3.922162 7.564614 1.095552 3.442063 2.180959 4.993801 8.751146 8.934811 2.508750 5.017940 6.973898 8.472079 8.000944 0.000000 5.524150 5.539195 6.715690 4.692666 6.696116 5.685200 6.953723 3.448139 7.833979 7.933004 3.922150 2.175658 7.562878 3.442062 1.095551 2.180959 4.991960 8.751187 8.933988 5.017927 2.508746 6.971463 8.000459 8.469553 4.349408 0.000000 6.311435 6.332609 7.608725 5.418975 7.586827 6.387230 7.705092 3.936482 8.758870 8.799363 3.442717 3.442723 8.207874 2.180883 2.180886 1.095902 5.541630 9.723138 9.813553 4.349903 4.349909 7.485244 8.894906 8.893730 2.513660 2.513662 0.000000 0.9864684 0.3473757 0.2835962 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6424 LenP2D= 21796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.086255152039 -665.108669099978 -0.022413947939 -665.243400698543 -0.134731598565 -665.269436115103 -0.026035416560 -665.309162324195 -0.039726209091 -665.312913468875 -0.003751144680 -665.313298001539 -0.000384532664 -665.313325552227 -0.000027550688 -665.313337134303 -0.000011582076 -665.313361980815 -0.000024846512 -665.313362208188 -0.000000227373 -665.313362240969 -0.000000032781 -665.313362416775 -0.000000175806 -665.313362435562 -0.000000018787 -665.313362436586 -0.000000001024 -665.313362436642 -0.000000000056 -665.313362436673 -0.000000000032 -665.313362436668 0.000000000005 -665.313362437 18 6.625693861050e+02 -3.511947943800e+03 1.201122789748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56256211e-01 -2.65661591e+00 4.35901226e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003884742 0.004565123 -0.000001121 0.047381241 -0.006563388 -0.000096694 -0.052984395 0.008750022 0.000090525 -0.020372635 -0.000706967 0.000065174 0.007239646 -0.005475500 -0.000058951 0.010133788 0.012388678 -0.000007035 -0.007373768 0.000367892 -0.000010773 -0.009420393 0.004304555 0.000001836 0.009818428 0.029096559 -0.000009647 -0.002111327 -0.020818088 0.000001682 -0.001249341 0.000057477 0.006104920 -0.001254957 0.000062749 -0.006101393 -0.002439534 -0.013233019 0.000007172 0.005146711 -0.002264804 0.010100271 0.005149172 -0.002267451 -0.010097400 0.009526854 -0.004655111 0.000000853 0.000200452 0.000059483 0.000000096 -0.000718056 0.000164911 0.000001187 -0.003132532 -0.000268435 0.000004387 -0.002123963 0.001017430 0.002697628 -0.002123698 0.001017198 -0.002698173 0.003776548 -0.000723544 0.000000321 -0.002669873 -0.000564523 -0.002372348 -0.002666964 -0.000572231 0.002376313 0.002143099 -0.000916772 0.003659403 0.002143454 -0.000916921 -0.003658877 0.004097300 -0.001905323 0.000000643 0.052984395 0.010109398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.320330177299 -665.320452720665 -0.000122543366 -665.320377528822 0.000075191844 -665.320467918708 -0.000090389886 -665.320471585762 -0.000003667054 -665.320471750285 -0.000000164523 -665.320471770246 -0.000000019961 -665.320471771753 -0.000000001508 -665.320471772029 -0.000000000276 -665.320471772058 -0.000000000028 -665.320471772059 -0.000000000001 -665.320471772 11 6.620580302169e+02 -3.499413578015e+03 1.195144415137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 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 -14.089461 -14.017397 -14.009922 -9.971843 -9.967870 -9.963887 -9.943480 -9.935365 -9.933620 -9.930746 -9.921108 -9.921090 -9.920714 -9.919546 -9.919505 -9.913166 -0.985153 -0.873192 -0.797609 -0.776596 -0.746594 -0.711858 -0.687836 -0.682899 -0.660231 -0.595282 -0.589436 -0.570594 -0.558895 -0.539679 -0.496228 -0.468995 -0.463835 -0.436479 -0.435370 -0.426673 -0.418442 -0.409466 -0.392919 -0.388141 -0.385525 -0.368642 -0.355080 -0.337242 -0.337094 -0.321178 -0.318527 -0.310543 -0.296408 -0.254531 -0.241383 -0.239711 -0.238964 -0.201039 -0.200742 -0.081911 -0.057316 -0.051540 -0.043805 -0.003390 0.065785 0.072934 0.077453 0.082394 0.089127 0.102820 0.117041 0.119741 0.125361 0.129007 0.133004 0.138312 0.147152 0.154162 0.161230 0.164032 0.172237 0.193351 0.198344 0.200498 0.206703 0.221259 0.222228 0.243884 0.251554 0.255436 0.270683 0.272548 0.274819 0.286807 0.289025 0.292688 0.317970 0.321491 0.328141 0.340829 0.343209 0.345532 0.350523 0.357928 0.358512 0.366171 0.372222 0.372663 0.386157 0.392901 0.395041 0.400974 0.410687 0.416275 0.419579 0.438414 0.462586 0.464594 0.467551 0.470664 0.484723 0.500490 0.519973 0.529755 0.534315 0.541391 0.563586 0.573547 0.598076 0.605249 0.616797 0.617721 0.647141 0.654960 0.656569 0.659700 0.687146 0.703886 0.742268 0.747541 0.782217 0.791687 0.867074 0.899108 0.911766 0.912144 0.923879 0.929024 0.953063 0.962399 0.979148 1.013141 1.023195 1.037795 1.052862 1.063974 1.097679 1.122185 1.131812 1.149922 1.185656 1.226912 1.242097 1.301750 1.302368 1.344161 1.387975 1.455911 1.496928 1.506407 22.271337 22.366124 22.477223 22.517763 22.538948 22.560940 22.597593 22.605325 22.658120 22.662337 22.673681 22.721823 22.763218 31.432878 31.517786 31.551176 22.043406 22.047346 22.047299 15.953054 15.952717 15.954635 15.956220 15.954202 15.954494 15.955481 15.953869 15.955609 15.956113 15.955845 15.956195 15.956153 1.820293 2.017356 1.561876 1.644198 1.776621 1.683943 1.611086 1.805268 1.620317 1.585241 1.669849 1.646311 1.450640 1.570933 1.252593 1.370055 1.484184 1.373272 1.223633 1.279317 1.425201 1.312007 1.332836 1.020609 1.172502 1.168130 1.482220 1.337360 1.007111 1.471315 1.308529 1.373197 1.263605 1.717146 1.370049 1.371975 1.231203 1.507483 2.156912 1.584345 1.476218 1.384150 1.746198 2.035243 1.838661 1.335372 1.560839 1.203232 1.308890 1.660135 1.158284 1.150596 1.367311 1.305080 1.164990 1.547776 1.298924 1.519079 0.943524 1.761632 0.941659 1.714302 1.694540 0.822038 1.547294 1.849359 1.476486 1.392388 1.185915 1.435256 1.258071 1.559544 1.312554 1.725791 1.287274 1.687274 1.307307 1.570069 1.928523 2.173141 1.652524 1.601686 1.922076 1.775582 1.478568 2.324671 1.475248 2.002741 1.651396 1.619984 1.607606 2.248657 2.095565 2.101822 2.750222 1.948316 2.190656 1.779261 2.370606 2.020860 1.540919 2.109355 2.279911 2.037472 1.902767 3.125048 2.067715 2.138219 2.221931 2.885526 2.901570 2.088367 1.968497 1.900166 1.896435 2.746486 2.464346 2.231352 2.453572 2.551994 1.983656 2.078613 3.073876 2.897292 2.801919 2.965780 2.651897 2.980068 2.849691 2.836417 2.860030 2.740797 3.053985 2.922281 2.547679 2.670405 2.825769 2.962321 2.712826 2.526923 2.815040 2.686901 2.677720 2.669954 2.888544 3.493491 3.109994 3.867015 3.438570 3.856773 57.409261 57.406694 57.410502 57.411569 57.406452 57.399302 57.397162 57.400705 57.395309 57.391120 57.396653 57.385940 57.381179 80.076998 80.082621 80.047457 6.620580302169D+02 PT783S 2018-02-15T06:37:14.000+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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.267244 -0.082836 -0.100231 0.048552 0.173493 -0.382836 0.425111 0.318398 -0.294580 -0.272566 -0.386579 -0.386583 -0.823767 -0.220962 -0.220956 -0.234918 0.276976 0.259058 0.246120 0.255571 0.255573 0.229999 0.238532 0.238557 0.235807 0.235807 0.236505 0.00000 -9.96389 -9.94348 -9.93537 -9.93362 -9.93075 -9.92111 -9.92109 -9.92071 -9.91955 -9.91950 -9.91317 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0.27320 1.17440 0.81400 0.78334 0.26660 0.89849 0.81996 0.85301 -0.08890 0.07190 0.21564 1.17432 0.81409 0.75433 0.51375 0.96755 0.81613 0.82314 0.11482 0.17119 0.22769 1.17438 0.81408 0.75441 0.39582 0.90433 0.90881 0.77176 -0.18795 -0.16147 0.21476 1.17431 0.81392 0.75101 0.44381 0.87333 0.81523 0.92491 -0.06130 0.17429 -0.20759 1.17435 0.81410 0.75221 0.55098 0.91832 0.94538 0.76023 0.12067 0.04219 0.22483 1.17439 0.81410 0.75283 0.53850 0.93239 0.91274 0.76494 0.15273 -0.01601 0.25210 1.17442 0.81399 0.75548 0.55717 0.88940 0.78150 0.93098 0.09416 0.20596 0.16947 1.17442 0.81399 0.75548 0.55717 0.88943 0.78148 0.93098 0.09418 0.20592 0.16943 1.17419 0.81433 0.72245 0.74445 0.93625 0.86664 0.93021 0.24678 0.14534 0.22547 1.17442 0.81415 0.75622 0.51889 0.88648 0.78307 0.93422 0.05739 0.20181 0.09294 1.17442 0.81415 0.75622 0.51889 0.88648 0.78308 0.93421 0.05733 0.20191 0.09293 1.17443 0.81416 0.75712 0.53362 0.90467 0.78261 0.91051 0.16366 0.22129 -0.03170 0.51128 0.21356 0.50945 0.23198 0.51379 0.24295 0.51406 0.23612 0.51406 0.23612 0.51025 0.26215 0.50725 0.25559 0.50724 0.25557 0.51533 0.25224 0.51533 0.25224 0.51530 0.25146 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.242795 -0.105833 -0.119599 0.070511 0.191574 -0.377006 0.411059 0.298075 -0.303284 -0.278712 -0.372533 -0.372476 -0.806107 -0.219583 -0.219614 -0.230383 0.275167 0.258570 0.243263 0.249825 0.249823 0.227601 0.237166 0.237185 0.232436 0.232433 0.233239 0.00000 -2.21148807e-01 -2.71189234e+00 5.97621633e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5621 -6.8929 0.0015 6.9158 -73.5450 -106.4905 -88.4862 1.6393 0.0027 0.0095 15.9622 -16.9833 1.0210 1.6393 0.0027 0.0095 -8.4158 -49.1596 0.0483 -7.0483 -29.7433 0.0396 24.7854 4.9896 0.0216 0.0201 -3296.9180 -1377.6430 -325.2813 -111.1022 -0.0479 58.0739 -0.0220 -0.0877 -0.0257 -809.2867 -656.5278 -271.0860 0.0326 -0.0427 -12.6029 0 -665.3204718 4.948E-9 4.865E-4 11.8675076,-12.6266312,0.7591236,1.2187892,0.0019767,0.0070393 C01 [X(C13H11N3)] -0.2211488 -2.7118923 0.0005976 @ -0.000973502 -0.000573327 0.000043033 0.001792083 -0.000219575 0.000290378 -0.000145870 -0.001188077 -0.000249714 0.000252048 0.001994220 -0.000170839 0.000211013 0.000975325 0.000090164 -0.000675636 -0.000775329 0.000014184 0.000445344 -0.000212262 0.000009228 0.000490875 -0.000148368 -0.000022199 -0.000857572 -0.001716393 0.000022825 0.000024963 0.001159594 0.000006093 -0.000385318 0.000181445 0.000090083 -0.000370832 0.000165466 -0.000091967 0.000020326 0.000776553 -0.000008223 0.000040738 -0.000030152 -0.000207865 0.000045596 -0.000026418 0.000203238 -0.000107060 0.000069273 -0.000001225 -0.000030862 0.000102729 -0.000002188 0.000132906 0.000128558 -0.000003644 0.000099047 -0.000165431 -0.000009069 0.000115367 -0.000042977 -0.000135885 0.000116022 -0.000043054 0.000135106 -0.000209196 -0.000160443 0.000000311 0.000067348 -0.000141168 0.000072953 0.000067378 -0.000135799 -0.000074153 -0.000020972 0.000001427 -0.000094645 -0.000019374 0.000000842 0.000094302 -0.000124861 0.000023343 -0.000000281 198.15919999999994 AuxInfo=1/0/N:13,16,14,15,11,12,10,9,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s6;s4;s5;s7s9;s8;s8;s7;s11;s12;s14s15;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000253283 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,10,9,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s6;s4;s5;s7s9;s8;s8;s7;s11;s12;s14s15;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31384.inp" -scrdir="/scratch/" chk=000253283-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 000253283 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.001999 0.000489 0.009971 0.002556 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.909866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.8906561695 182 428 182 55 55 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 27 27 27 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 0 198.15919999999994 AuxInfo=1/0/N:13,16,14,15,11,12,10,9,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s6;s4;s5;s7s9;s8;s8;s7;s11;s12;s14s15;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250804 0.000000 2.281620 1.409457 0.000000 1.400136 1.364319 2.259757 0.000000 1.423629 2.228133 1.367762 2.248816 0.000000 1.393432 3.622401 3.603730 2.553236 2.467590 0.000000 2.404126 4.602476 4.185446 3.761964 2.839971 1.388344 0.000000 2.543215 2.550349 3.704329 1.482522 3.684278 3.165706 4.542322 0.000000 2.448104 3.635778 2.547696 3.592640 1.423455 2.850789 2.480139 4.949981 0.000000 2.779322 4.588882 3.750278 4.152978 2.425934 2.444811 1.448969 5.275281 1.392720 0.000000 3.427429 3.439157 4.579464 2.518884 4.559768 3.850792 5.185852 1.419703 5.763878 6.005981 0.000000 3.426855 3.438775 4.580099 2.518837 4.559654 3.849683 5.184850 1.419695 5.763648 6.005368 2.448564 0.000000 3.802195 6.045016 5.700161 5.073500 4.356036 2.525802 1.516243 5.587156 3.858220 2.571375 6.083206 6.082014 0.000000 4.709834 4.727953 5.940550 3.815665 5.919406 4.932491 6.264794 2.457945 7.100723 7.233725 1.412682 2.826642 6.959036 0.000000 4.709406 4.727679 5.941040 3.815629 5.919312 4.931608 6.263946 2.457933 7.100528 7.233202 2.826630 1.412682 6.957972 2.448047 0.000000 5.236595 5.257905 6.518360 4.323100 6.495791 5.393846 6.740956 2.840593 7.684621 7.776904 2.449661 2.449670 7.358459 1.414591 1.414593 0.000000 2.121824 4.105168 4.400659 2.823673 3.427100 1.092471 2.192109 2.883510 3.941155 3.465552 3.404685 3.403191 2.798328 4.252602 4.251383 4.619225 0.000000 3.432296 4.167163 2.856441 4.417063 2.168749 3.942849 3.485154 5.846380 1.092349 2.183986 6.662284 6.662321 4.753860 8.031669 8.031693 8.637766 5.032550 0.000000 3.874594 5.629884 4.682256 5.247190 3.423073 3.426995 2.196551 6.360264 2.157174 1.095516 7.059560 7.058989 2.761213 8.266422 8.265920 8.809639 4.369962 2.523954 0.000000 3.466239 3.460657 4.432980 2.726754 4.421793 3.938648 5.147719 2.177589 5.555850 5.842701 1.095947 3.439935 6.085361 2.180801 3.922458 3.444024 3.668872 6.393380 6.859716 0.000000 3.465238 3.459992 4.434153 2.726684 4.421591 3.936727 5.145930 2.177584 5.555433 5.841587 3.439938 1.095947 6.083248 3.922470 2.180804 3.444032 3.666413 6.393454 6.858678 4.342163 0.000000 4.029049 6.258889 6.156172 5.119435 4.883648 2.638829 2.179705 5.333975 4.658147 3.496499 5.716334 5.714688 1.103291 6.404785 6.403291 6.722524 2.451368 5.638118 3.834416 5.823471 5.820603 0.000000 4.446027 6.638987 6.201312 5.734117 4.857055 3.258326 2.173200 6.293614 4.200561 2.881215 6.941932 6.619455 1.106091 7.798447 7.512863 8.059654 3.567765 4.982747 2.807577 7.032126 6.457205 1.786739 0.000000 4.445685 6.638941 6.201007 5.733581 4.856967 3.257930 2.173220 6.292796 4.200762 2.881603 6.619581 6.940048 1.106096 7.512743 7.796503 8.058539 3.567119 4.983018 2.808248 6.458286 7.029607 1.786731 1.780359 0.000000 5.524797 5.539612 6.714919 4.692717 6.696264 5.686559 6.955076 3.448154 7.834292 7.933849 2.175664 3.922163 7.564615 1.095552 3.442063 2.180959 4.993801 8.751147 8.934811 2.508751 5.017940 6.973898 8.472079 8.000944 0.000000 5.524151 5.539195 6.715690 4.692666 6.696117 5.685200 6.953723 3.448140 7.833979 7.933005 3.922150 2.175659 7.562879 3.442062 1.095552 2.180960 4.991960 8.751188 8.933989 5.017927 2.508746 6.971463 8.000459 8.469553 4.349408 0.000000 6.311435 6.332608 7.608725 5.418975 7.586827 6.387230 7.705092 3.936482 8.758871 8.799364 3.442716 3.442724 8.207875 2.180882 2.180886 1.095901 5.541630 9.723138 9.813553 4.349903 4.349910 7.485244 8.894906 8.893730 2.513659 2.513662 0.000000 C13H11N3 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 0 198.15919999999994 AuxInfo=1/0/N:13,16,14,15,11,12,10,9,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s6;s4;s5;s7s9;s8;s8;s7;s11;s12;s14s15;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9864686 0.3473756 0.2835962 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= 7021 NPrTT= 36415 LenC2= 6424 LenP2D= 21796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.108727551582 -665.125201201199 -0.016473649617 -665.246105778272 -0.120904577074 -665.267264992407 -0.021159214135 -665.315156274125 -0.047891281718 -665.319862551753 -0.004706277628 -665.320436399992 -0.000573848238 -665.320475759882 -0.000039359890 -665.320488633054 -0.000012873173 -665.320486165862 0.000002467192 -665.320486277769 -0.000000111907 -665.320486421982 -0.000000144213 -665.320486565493 -0.000000143511 -665.320486587081 -0.000000021587 -665.320486588998 -0.000000001917 -665.320486589115 -0.000000000117 -665.320486589120 -0.000000000005 -665.320486589124 -0.000000000004 -665.320486589 18 6.620579690476e+02 -3.499413473951e+03 1.195144362145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 4.32D+02 1.17D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.66D+02 2.05D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 6.92D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 6.18D-04 2.85D-03. 66 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 1.04D-07 3.53D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 8.96D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.59D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.764 -4.861 148.983 -0.006 -0.021 108.657 390.649 -7.888 328.910 0.000 -0.058 212.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.100S 2018-02-15T06:43:00.000+01:00 -14.08946 -14.01740 -14.00992 -9.97184 -9.96787 -9.96389 -9.94348 -9.93537 -9.93362 -9.93075 -9.92111 -9.92109 -9.92071 -9.91955 -9.91950 -9.91317 -0.98515 -0.87319 -0.79761 -0.77660 -0.74659 -0.71186 -0.68784 -0.68290 -0.66023 -0.59528 -0.58944 -0.57059 -0.55890 -0.53968 -0.49623 -0.46900 -0.46384 -0.43648 -0.43537 -0.42667 -0.41844 -0.40947 -0.39292 -0.38814 -0.38553 -0.36864 -0.35508 -0.33724 -0.33709 -0.32118 -0.31853 -0.31054 -0.29641 -0.25453 -0.24138 -0.23971 -0.23896 -0.20104 -0.20074 -0.08191 -0.05732 -0.05154 -0.04381 -0.00339 0.06578 0.07293 0.07745 0.08239 0.08913 0.10282 0.11704 0.11974 0.12536 0.12901 0.13300 0.13831 0.14715 0.15416 0.16123 0.16403 0.17223 0.19335 0.19834 0.20050 0.20670 0.22126 0.22222 0.24388 0.25155 0.25543 0.27068 0.27255 0.27481 0.28681 0.28902 0.29269 0.31797 0.32149 0.32814 0.34082 0.34320 0.34553 0.35051 0.35792 0.35851 0.36617 0.37222 0.37266 0.38617 0.39289 0.39504 0.40098 0.41068 0.41627 0.41958 0.43842 0.46258 0.46459 0.46755 0.47067 0.48473 0.50049 0.51997 0.52976 0.53432 0.54139 0.56359 0.57355 0.59807 0.60525 0.61680 0.61772 0.64714 0.65494 0.65657 0.65971 0.68715 0.70388 0.74227 0.74755 0.78222 0.79169 0.86708 0.89911 0.91177 0.91215 0.92388 0.92902 0.95306 0.96239 0.97914 1.01314 1.02319 1.03780 1.05286 1.06397 1.09768 1.12219 1.13182 1.14992 1.18567 1.22691 1.24209 1.30175 1.30237 1.34416 1.38797 1.45591 1.49693 1.50641 22.27134 22.36612 22.47722 22.51776 22.53895 22.56094 22.59759 22.60532 22.65812 22.66234 22.67368 22.72182 22.76322 31.43288 31.51779 31.55118 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.242802 -0.105815 -0.119603 0.070478 0.191594 -0.376995 0.411042 0.298062 -0.303297 -0.278724 -0.372516 -0.372459 -0.806085 -0.219589 -0.219620 -0.230377 0.275175 0.258575 0.243267 0.249821 0.249820 0.227598 0.237161 0.237181 0.232436 0.232433 0.233238 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 N N N C C C C C C C C C C C C C -0.242802 -0.105815 -0.119603 0.070478 0.191594 -0.101820 0.411042 0.298062 -0.044722 -0.035457 -0.122695 -0.122640 -0.104145 0.012848 0.012813 0.002862 0.00000 2.61652389e-01 2.70826064e+00 5.97889395e-04 2.14764469e+02 -4.86138572e+00 1.48982782e+02 -5.54497390e-03 -2.05854085e-02 1.08656567e+02 -51.1712 -3.4572 -0.0005 0.0002 0.0006 10.5212 16.7901 63.1327 71.1052 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 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 -51.1504 63.1326 71.0778 117.8590 139.7775 199.0754 208.7320 288.0167 301.2048 331.1713 400.2902 424.2930 431.3901 435.2293 470.2384 570.2620 595.1957 604.1690 611.6827 681.7314 689.8479 703.2388 748.8833 756.8681 776.2213 811.8471 815.5145 851.3630 859.2540 929.3180 932.9626 959.3735 971.1139 981.5218 988.1151 994.4765 1001.2006 1016.1382 1028.5133 1050.7859 1078.1234 1114.7289 1133.8289 1174.1380 1188.1048 1199.2245 1247.8442 1259.5729 1305.8532 1311.9638 1359.1927 1369.9316 1385.4105 1404.2188 1429.6622 1430.6541 1466.1265 1473.7577 1510.8009 1517.8191 1526.5700 1583.3875 1617.0592 1641.6352 2979.6446 3058.6520 3090.5700 3126.0840 3132.5493 3142.4402 3145.1618 3153.2725 3166.6282 3174.9836 3189.3004 4.0173 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