Gaussian 09 GINC-KIMIK2030 CBGUSER 000258747 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:9,10,7,8,16,14,13,15,5,11,6,12,3,4,1,2/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s8s9;s5;s3s11;s11;s12;s4s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23861.inp" -scrdir="/scratch/" chk=000258747.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 000258747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 4 4 6 12 25 15 6 7 11 8 9 17 18 10 19 20 10 21 22 23 24 12 13 14 15 26 16 27 16 28 1.2226 1.2233 1.4211 1.3967 1.0019 1.4686 1.3863 1.4847 1.4439 1.4856 1.5415 1.109 1.1112 1.543 1.108 1.1113 1.5376 1.1077 1.1058 1.1081 1.1057 1.447 1.3952 1.412 1.3977 1.0946 1.3798 1.0859 1.4238 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 12 1 1 2 6 6 7 3 3 5 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 12 3 3 11 11 11 15 12 12 16 4 4 13 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 25 25 2 15 15 7 11 11 5 8 8 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 13 13 11 14 14 15 26 26 16 27 27 13 16 16 15 28 28 108.1486 125.6921 126.1593 124.1176 118.0452 117.8372 123.085 107.6764 129.2321 109.5221 124.5146 125.9576 110.5364 110.7183 109.431 109.9871 110.1965 105.8703 109.1472 111.6877 109.8306 109.9457 109.97 106.2245 112.2163 109.3296 109.6286 109.5454 109.765 106.1731 112.0971 109.3355 109.5486 109.4425 109.922 106.3264 106.711 133.9346 119.3544 107.9418 130.1413 121.9169 118.0395 121.2048 120.7557 117.5772 120.9516 121.4712 119.1499 118.4914 122.3587 120.7534 120.8976 118.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 25 25 6 6 25 25 1 1 2 2 7 7 11 11 6 6 6 11 11 11 6 6 7 7 3 3 3 5 5 5 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 13 13 5 5 12 12 3 3 11 11 11 11 26 26 12 12 27 27 4 4 13 13 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 12 12 12 12 15 15 15 15 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 5 8 11 14 11 14 13 16 13 16 3 8 3 8 9 17 18 9 17 18 12 13 12 13 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 3 14 3 14 15 26 15 26 16 27 16 27 4 16 4 16 15 28 15 28 14 28 14 28 -0.0934 -179.272 179.9365 0.7579 0.0349 -179.9647 -179.9952 0.0052 -179.9788 0.0239 0.0227 -179.9747 179.266 -1.5701 0.1131 179.2769 15.4265 137.5625 -106.113 -165.6155 -43.4794 72.8451 -0.0895 179.955 -179.1732 0.8712 -165.0745 -43.2918 74.2931 15.882 137.6647 -104.7505 -44.1686 77.5827 -166.4095 -166.7329 -44.9816 71.0262 76.9175 -161.3312 -45.3234 -44.2702 77.2759 -166.5739 -167.1003 -45.5543 70.596 76.2769 -162.177 -46.0268 61.4007 -60.0839 -176.5084 -60.2273 178.2882 61.8637 -176.4359 62.0795 -54.345 0.0328 -179.9675 179.9961 -0.0042 179.9527 -0.053 0.0016 179.9958 179.9994 0.0045 -0.0002 -179.9951 -179.9919 0.0053 0.0138 -179.9889 0.007 -179.9966 -179.998 -0.0016 179.9873 -0.0092 -0.01 179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6585 LenP2D= 22387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.77D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00548 0.00784 0.01266 0.01280 0.01514 0.01569 0.01613 0.01661 0.01772 0.01804 0.01946 0.02054 0.02136 0.02139 0.02182 0.02776 0.02935 0.04203 0.04445 0.04834 0.05216 0.05879 0.06026 0.07368 0.08082 0.08140 0.08932 0.09074 0.09149 0.09845 0.11217 0.12164 0.15521 0.15947 0.16003 0.16023 0.18437 0.19097 0.20186 0.22354 0.23274 0.24414 0.24626 0.24741 0.24999 0.25011 0.25193 0.27523 0.27751 0.27824 0.30346 0.32453 0.32468 0.32701 0.32807 0.32812 0.32846 0.33036 0.33058 0.33113 0.33652 0.34134 0.34308 0.34775 0.35346 0.36992 0.40659 0.41627 0.41743 0.42769 0.45185 0.45720 0.46061 0.47810 0.49454 0.63287 0.94064 RFO step: Lambda=-2.69507128D-05 EMin= 5.29733233D-03 1 2 3 0.00240229 0.00000477 0.00000000 0.00000329 0.00000108 0.00000108 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.44889 2.44917 2.66765 2.63245 1.92443 2.79179 2.63363 2.85330 2.74108 2.84207 2.93572 2.09277 2.09696 2.93827 2.09505 2.09774 2.93049 2.09454 2.08963 2.09317 2.08934 2.73639 2.66806 2.66999 2.66455 2.06542 2.65418 2.06902 2.69218 2.06411 1.91073 2.18136 2.19107 2.15539 2.06285 2.06494 2.14112 1.86829 2.27377 1.90592 2.17538 2.20188 1.92369 1.93114 1.92285 1.91750 1.91406 1.85342 1.90243 1.94070 1.92584 1.92090 1.91372 1.85999 1.95198 1.90733 1.91430 1.90235 1.91715 1.86879 1.94808 1.90537 1.90910 1.90479 1.92309 1.87173 1.87269 2.33157 2.07892 1.86714 2.27945 2.13659 2.05215 2.14375 2.08728 2.05940 2.12298 2.10080 2.06566 2.06386 2.15366 2.08565 2.12417 2.07337 -0.00060 3.14079 -3.13551 0.00588 0.00096 3.14144 3.13583 -0.00687 -3.13983 0.00186 -0.00211 3.13957 -3.13788 0.00392 -0.00003 -3.14141 0.26143 2.38582 -1.85318 -2.87547 -0.75108 1.29310 0.00061 -3.13819 3.13808 -0.00073 -2.88432 -0.76362 1.29643 0.25704 2.37773 -1.84540 -0.79264 1.31536 -2.92411 -2.92510 -0.81710 1.22661 1.32721 -2.84798 -0.80426 -0.78168 1.32556 -2.91448 -2.91437 -0.80713 1.23602 1.32819 -2.84776 -0.80461 1.10372 -1.00385 -3.05473 -1.00717 -3.11475 1.11757 -3.04962 1.12599 -0.92489 -0.00096 -3.14156 3.13832 -0.00228 3.14022 -0.00368 0.00168 3.14096 -3.13884 0.00127 0.00150 -3.14159 3.14124 -0.00045 0.00188 -3.13981 -0.00020 3.14092 -3.14033 0.00080 3.14118 0.00004 -0.00031 -3.14145 -0.00115 -0.00121 0.00046 -0.00009 0.00002 -0.00040 -0.00033 0.00013 0.00013 -0.00003 -0.00011 0.00000 0.00007 -0.00006 -0.00001 0.00007 -0.00024 0.00002 0.00014 0.00004 0.00011 0.00001 -0.00021 0.00017 0.00052 0.00005 -0.00027 0.00005 0.00056 0.00004 -0.00008 0.00010 -0.00002 -0.00075 0.00035 0.00040 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00007 0.00002 0.00008 0.00002 -0.00003 -0.00004 -0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 0.00008 0.00001 -0.00002 -0.00004 0.00006 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00047 -0.00029 -0.00018 -0.00001 -0.00010 0.00011 0.00043 0.00036 -0.00079 0.00040 -0.00016 -0.00024 -0.00002 0.00004 -0.00003 0.00002 -0.00006 0.00000 -0.00004 0.00002 -0.00019 -0.00018 0.00018 0.00020 0.00003 -0.00003 0.00009 0.00003 0.00002 0.00005 0.00004 -0.00006 -0.00002 -0.00003 -0.00012 -0.00005 -0.00005 0.00001 -0.00008 -0.00005 -0.00007 -0.00001 0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00005 -0.00006 -0.00006 0.00005 0.00004 0.00004 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00005 0.00001 0.00003 0.00001 -0.00006 -0.00008 -0.00002 -0.00005 -0.00007 -0.00001 0.00000 -0.00002 0.00004 0.00011 0.00006 0.00005 0.00000 -0.00008 -0.00004 0.00000 0.00004 -0.00006 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.20164 1.92457 1.93189 1.92248 1.91762 1.91346 1.85257 1.90329 1.94114 1.92545 1.92079 1.91350 1.85936 1.95255 1.90769 1.91445 1.90266 1.91673 1.86774 1.94935 1.90580 1.90914 1.90465 1.92256 1.87058 1.87264 2.33190 2.07864 1.86739 2.27947 2.13633 2.05422 2.14237 2.08660 2.05920 2.12226 2.10173 2.06747 2.06533 2.15038 2.08760 2.12344 2.07215 -0.00204 -3.13954 -3.13778 0.00790 -0.00157 -3.14159 3.13413 -0.00588 3.14138 0.00040 -0.00034 -3.14132 -3.13639 0.00103 0.00477 -3.14099 0.26292 2.38855 -1.85126 -2.87813 -0.75250 1.29087 -0.00566 -3.14147 3.13545 -0.00035 -2.88864 -0.76723 1.29207 0.25773 2.37915 -1.84474 -0.79088 1.31812 -2.92232 -2.92494 -0.81594 1.22681 1.32868 -2.84550 -0.80276 -0.77947 1.32869 -2.91247 -2.91320 -0.80503 1.23699 1.33032 -2.84470 -0.80267 1.09973 -1.00910 -3.05818 -1.01219 -3.12102 1.11309 -3.05331 1.12104 -0.92804 0.00444 -3.13857 3.14124 -0.00177 3.13640 -0.00534 0.00113 -3.14061 3.14101 -0.00088 0.00121 -3.14069 -3.14097 -0.00003 0.00076 -3.14148 -0.00006 3.14106 -3.14136 -0.00024 3.14041 -0.00072 -0.00053 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001208 0.000204 0.009241 0.002402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348454e-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 R30 1 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 4 4 6 12 25 15 6 7 11 8 9 17 18 10 19 20 10 21 22 23 24 12 13 14 15 26 16 27 16 28 1.2959 1.296 1.4117 1.393 1.0184 1.4773 1.3937 1.5099 1.4505 1.504 1.5535 1.1074 1.1097 1.5549 1.1087 1.1101 1.5507 1.1084 1.1058 1.1077 1.1056 1.448 1.4119 1.4129 1.41 1.093 1.4045 1.0949 1.4246 1.0923 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 12 1 1 2 6 6 7 3 3 5 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 12 3 3 11 11 11 15 12 12 16 4 4 13 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 25 25 2 15 15 7 11 11 5 8 8 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 13 13 11 14 14 15 26 26 16 27 27 13 16 16 15 28 28 109.4768 124.9829 125.5391 123.4948 118.1925 118.3124 122.6769 107.045 130.2777 109.2013 124.6402 126.1585 110.2195 110.6462 110.1712 109.8648 109.6675 106.193 109.0013 111.194 110.3424 110.0595 109.6482 106.5694 111.84 109.2821 109.6812 108.9967 109.8444 107.0739 111.617 109.1698 109.3835 109.1365 110.185 107.2422 107.2974 133.5893 119.1131 106.9794 130.6029 122.4176 117.5794 122.8281 119.5924 117.9952 121.638 120.3668 118.3535 118.2506 123.3959 119.4987 121.706 118.7954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-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 = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 25 25 6 6 25 25 1 1 2 2 7 7 11 11 6 6 6 11 11 11 6 6 7 7 3 3 3 5 5 5 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 13 13 5 5 12 12 3 3 11 11 11 11 26 26 12 12 27 27 4 4 13 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 12 12 12 12 15 15 15 15 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 8 5 8 11 14 11 14 13 16 13 16 3 8 3 8 9 17 18 9 17 18 12 13 12 13 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 3 14 3 14 15 26 15 26 16 27 16 27 4 16 4 16 15 28 15 28 14 28 14 -0.0341 -180.0459 -179.6514 0.3368 0.0551 -180.0085 179.6698 -0.3938 180.1011 0.1065 -0.1212 -180.1158 -179.7873 0.2246 -0.0016 -179.9896 14.979 136.6977 -106.1791 -164.7526 -43.0338 74.0893 0.0349 -179.8052 179.7985 -0.0416 -165.2592 -43.7522 74.2802 14.727 136.234 -105.7336 -45.4148 75.3647 -167.5392 -167.596 -46.8164 70.2797 76.0434 -163.1771 -46.081 -44.7869 75.9491 -166.9871 -166.9813 -46.2453 70.8185 76.0996 -163.1644 -46.1006 63.2388 -57.5166 -175.0229 -57.7065 -178.4619 64.0318 -174.7304 64.5142 -52.9921 -0.0552 -179.998 179.8123 -0.1305 179.9213 -0.211 0.096 -180.0363 180.1577 0.0725 0.0857 -179.9996 -180.0201 -0.0259 0.1077 -179.8981 -0.0116 179.9616 -179.9275 0.0457 179.9764 0.0024 -0.0179 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,14,13,15,5,11,6,12,3,4,1,2/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s8s9;s5;s3s11;s11;s12;s4s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.160790 0.000000 6.302787 6.241615 0.000000 1.222567 1.223345 5.605767 0.000000 6.105071 5.260608 2.293017 5.074485 0.000000 6.903250 6.387672 1.421073 6.007774 1.386299 0.000000 6.905314 5.630515 3.716324 5.757095 1.484687 2.524523 0.000000 8.385727 7.783113 2.572710 7.469530 2.558789 1.485591 3.069547 0.000000 8.358389 7.136411 4.220593 7.233276 2.487232 2.817990 1.541520 2.555396 0.000000 8.936478 7.981352 3.823194 7.895013 2.847702 2.468099 2.555962 1.542993 1.537611 0.000000 4.704509 4.117101 2.299887 3.739935 1.443873 2.285203 2.645881 3.731079 3.885630 4.260776 0.000000 4.906447 4.939138 1.396680 4.229838 2.319466 2.281800 3.776822 3.713136 4.719318 4.695311 1.446952 0.000000 3.565142 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0.000000 9.066568 8.034713 4.108340 7.959849 3.113578 2.862521 2.786155 2.185310 2.181264 1.107659 4.433586 4.904782 5.540916 6.265192 6.741665 7.072403 3.838764 2.739601 2.440657 3.087701 3.091934 2.545747 0.000000 10.131966 9.104075 4.716477 9.021306 3.933296 3.437320 3.526872 2.186578 2.193275 1.105630 5.352881 5.719812 6.542823 7.113035 7.758885 8.027866 4.359414 3.897623 2.599632 2.436382 2.545748 2.486859 1.781947 0.000000 6.999573 7.154774 1.018367 6.373060 3.262839 2.162934 4.652467 2.878757 4.949824 4.323701 3.270714 2.150994 4.544452 2.914740 4.901038 4.275622 5.347581 5.208243 2.813184 3.137238 5.031313 6.019333 4.606464 5.059234 0.000000 3.962395 2.410914 4.488480 2.674329 3.007417 4.279475 3.279013 5.591282 4.798933 5.658497 2.204795 3.479368 1.092973 3.984640 2.169059 3.471752 2.910200 3.357056 6.333382 6.143064 5.099549 5.348850 5.693439 6.704251 5.468665 0.000000 4.827844 5.793653 2.896539 4.663032 4.526806 4.228012 6.013928 5.473597 6.891789 6.696435 3.504128 2.194983 3.987569 1.094880 3.441753 2.174000 6.376199 6.438421 5.567723 5.776021 6.976544 7.928399 6.845720 7.610243 2.874634 5.079431 0.000000 2.401514 3.961185 4.707946 2.672297 5.359118 5.697608 6.593142 7.159913 7.844930 8.063278 3.939437 3.423112 3.462885 2.185941 2.172961 1.092278 6.626929 6.861314 7.475342 7.553580 7.973202 8.748014 8.132232 9.095814 5.089269 4.338701 2.532133 0.000000 1.2984553 0.2861932 0.2368750 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6565 LenP2D= 22283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.11D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.052990695618 -723.192637438545 -0.139646742927 -723.403907303457 -0.211269864911 -723.415947750666 -0.012040447210 -723.423049574168 -0.007101823502 -723.433825702977 -0.010776128809 -723.434866336804 -0.001040633827 -723.434917767659 -0.000051430855 -723.434922931585 -0.000005163926 -723.434940280001 -0.000017348416 -723.434939829208 0.000000450793 -723.434940648665 -0.000000819457 -723.434940684220 -0.000000035555 -723.434940767017 -0.000000082797 -723.434940773856 -0.000000006840 -723.434940774292 -0.000000000435 -723.434940774361 -0.000000000069 -723.434940774353 0.000000000008 -723.434940774 18 7.207568858380e+02 -3.773984297934e+03 1.286187006885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07852404e+00 -1.42151488e+00 2.97202984e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.080464336 -0.053479938 0.000538968 -0.005437216 0.095770513 -0.001448590 0.005820457 0.025742603 -0.000220073 -0.060324029 -0.033211038 0.000745909 0.005343711 -0.006285933 0.000205851 0.007896098 -0.008874462 -0.000099066 0.000491121 0.012318978 -0.001779238 -0.007689474 -0.005424067 0.002330604 -0.002854159 0.006804480 0.003173487 -0.006815536 0.000753090 -0.003770528 -0.011434446 -0.014381433 -0.000207305 -0.000895817 -0.004269908 0.000383353 0.002247892 0.013839936 -0.000119180 -0.018867208 -0.003957238 0.000057266 -0.006952527 -0.011885740 0.000191575 0.023353251 0.005903983 -0.000189771 -0.000737174 0.000124531 -0.000594169 -0.001124578 0.001139345 0.000634318 -0.000001414 -0.000472833 -0.000259782 -0.001014477 0.000288114 -0.000379823 0.000103245 -0.001365936 0.000542155 -0.000366825 0.000265135 -0.000412725 0.001146567 0.000070014 -0.000001335 -0.000402046 -0.000287127 0.000451618 -0.004254590 -0.013985760 0.000164131 0.002272031 -0.000678328 -0.000034259 0.001230246 -0.006058663 0.000101930 -0.001197439 0.001597681 -0.000005323 0.095770513 0.017771054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.449534702564 -723.449535045373 -0.000000342809 -723.449543990226 -0.000008944853 -723.449541048623 0.000002941604 -723.449544354234 -0.000003305612 -723.449544456212 -0.000000101978 -723.449544621949 -0.000000165737 -723.449544624603 -0.000000002655 -723.449544624968 -0.000000000365 -723.449544624999 -0.000000000030 -723.449544624984 0.000000000014 -723.449544625 11 7.200071929208e+02 -3.752134585506e+03 1.275792355856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780836 -18.780453 -14.191989 -14.060881 -9.960284 -9.957855 -9.951839 -9.927277 -9.925584 -9.924704 -9.923713 -9.922426 -9.911309 -9.910880 -9.909167 -9.906088 -1.087775 -0.932214 -0.916508 -0.797611 -0.767842 -0.730729 -0.716198 -0.684027 -0.669088 -0.634577 -0.599722 -0.560039 -0.549301 -0.533042 -0.502032 -0.499084 -0.470056 -0.450310 -0.448820 -0.433471 -0.425545 -0.409517 -0.405287 -0.398065 -0.391476 -0.381021 -0.371303 -0.363962 -0.362718 -0.344278 -0.323268 -0.311811 -0.299135 -0.296926 -0.292523 -0.262054 -0.248900 -0.239310 -0.221295 -0.219680 -0.193779 -0.118238 -0.059376 -0.017090 0.014127 0.037883 0.065559 0.079474 0.090198 0.093080 0.098946 0.105515 0.115119 0.126360 0.134213 0.143933 0.149827 0.156094 0.158002 0.168006 0.171607 0.177623 0.178066 0.186529 0.193470 0.203055 0.211731 0.215302 0.228349 0.244217 0.252166 0.256998 0.263807 0.276471 0.278929 0.289799 0.302800 0.304650 0.312347 0.320654 0.329994 0.335772 0.343256 0.349475 0.355932 0.364404 0.368717 0.372564 0.375421 0.390630 0.402620 0.407442 0.412386 0.418958 0.433834 0.457038 0.468381 0.480057 0.482130 0.494953 0.500994 0.507033 0.527142 0.543074 0.569198 0.574192 0.584609 0.589516 0.594162 0.607661 0.621702 0.629231 0.644866 0.672054 0.694460 0.695441 0.734945 0.751009 0.795586 0.803498 0.819324 0.836322 0.861049 0.882965 0.901873 0.914585 0.943748 0.954812 0.961214 0.979044 0.985628 1.013388 1.055208 1.065938 1.092135 1.101776 1.111393 1.119087 1.122333 1.171795 1.175627 1.212216 1.239721 1.263499 1.325660 1.370735 1.410037 1.420586 1.432721 1.503938 1.567351 1.770277 22.297961 22.484469 22.545104 22.562636 22.579653 22.598413 22.628866 22.664676 22.667681 22.704787 22.749644 22.813479 31.365911 31.505745 41.467617 41.576758 29.116972 29.117035 22.047002 22.044792 15.953733 15.954540 15.955088 15.954986 15.953223 15.957230 15.952148 15.954850 15.958656 15.953108 15.957431 15.958527 2.488756 2.816388 1.811848 1.622760 1.447273 1.726780 1.652988 1.528551 1.654968 1.826667 1.558044 1.536869 1.547257 1.828396 1.374857 1.392369 2.268310 1.369956 1.685911 1.796297 1.249758 1.402655 1.782114 1.022080 1.108852 1.321919 1.332260 1.462280 1.517568 1.096944 1.420494 1.264602 1.156785 1.358503 1.386527 1.212963 2.389898 2.378348 1.479719 2.583542 1.351218 2.477971 1.498247 1.878233 1.605112 1.324819 1.949380 1.498414 1.069845 1.211970 1.686302 1.735644 1.529143 1.550921 1.255707 1.343131 1.172939 1.308252 1.470232 1.369615 1.599599 1.840454 1.641059 1.842443 1.551410 1.682257 1.667936 1.621722 1.636396 1.589421 1.623304 1.540072 1.282488 1.759494 1.782781 1.535128 1.349980 1.431958 1.799975 1.597121 1.612498 1.644415 1.891880 2.204594 1.513768 1.963340 1.528061 1.579614 1.733377 1.869295 2.235049 2.119620 2.539322 1.898661 2.337593 2.247492 2.033992 1.853443 2.104315 1.692975 2.530952 1.892077 1.698472 2.483700 2.341835 2.388215 2.041180 2.719694 2.277568 2.103848 2.759720 2.311126 2.332244 2.606908 2.636888 2.425705 2.367129 2.297662 2.459308 2.547810 2.890734 2.337691 2.507391 2.911511 2.581019 2.802126 2.874182 3.013909 3.042298 2.903681 2.893920 2.891843 2.799224 2.766346 2.715506 2.697930 2.917808 2.665383 2.676083 2.736050 2.707676 2.618766 3.095223 2.686794 2.926423 3.715394 2.881908 3.061532 3.023925 3.827909 4.817988 5.360247 57.409633 57.415359 57.414113 57.409477 57.412269 57.406602 57.395813 57.377148 57.386753 57.400543 57.389322 57.389471 80.066588 80.071658 105.851850 105.838208 7.200071929208D+02 PT1159.100S 2018-02-21T20:46:30.000+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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.199984 -0.199700 -0.472161 0.025783 0.161535 0.200709 -0.513114 -0.509155 -0.417566 -0.404717 0.190605 0.205971 -0.583767 -0.323618 0.352075 -0.383158 0.225482 0.222940 0.223926 0.230860 0.211846 0.212664 0.216376 0.212828 0.300899 0.289113 0.243742 0.279588 0.00000 -9.95786 -9.95184 -9.92728 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13275 0.85884 0.98964 0.92945 1.01507 1.22584 1.04694 0.26681 0.37970 0.37919 1.13275 0.85885 0.98958 0.92857 1.37024 0.86906 1.04929 0.45756 0.18854 0.37958 1.15912 0.83111 0.82295 0.75310 0.97443 0.99363 1.15406 0.13801 0.17939 0.46490 1.15967 0.83046 0.89329 0.65654 0.99011 0.95571 0.95895 0.14359 0.08249 0.31618 1.17427 0.81387 0.73995 0.43042 0.88953 0.90483 0.82805 -0.12550 -0.03704 0.23184 1.17437 0.81397 0.75372 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0.20111 0.50655 0.20258 0.51381 0.24650 0.50698 0.20950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.224231 -0.224020 -0.470700 0.012999 0.149775 0.195763 -0.505984 -0.503896 -0.412449 -0.400192 0.180076 0.213510 -0.567675 -0.321085 0.389997 -0.384781 0.226416 0.222336 0.223972 0.230716 0.209549 0.211954 0.215338 0.211948 0.306579 0.290872 0.239695 0.283520 0.00000 -3.29142562e+00 -1.50345233e+00 4.65892295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3660 -3.8214 0.1184 9.1982 -109.1976 -83.0207 -94.6793 -6.1228 0.2536 -0.2566 -13.5651 12.6118 0.9532 -6.1228 0.2536 -0.2566 -147.4533 -48.8707 0.0309 -19.4032 -43.2998 2.3834 10.7732 3.9507 0.9106 1.3153 -5030.0532 -973.2776 -134.0978 -88.1716 3.4926 6.3545 -0.0983 1.6534 1.1741 -941.3252 -757.1753 -210.5144 0.4912 6.1536 20.1669 0 -723.4495446 6.061E-9 3.954E-4 -10.0853044,9.3766007,0.7087037,-4.5521409,0.1885694,-0.1907749 C01 [X(C12H12N2O2)] -3.2914256 -1.5034523 0.0465892 @ -0.000741360 0.000987511 0.000154574 0.000509769 -0.001196691 0.000207366 0.000273993 -0.000357237 -0.000005297 -0.000106064 -0.000023042 -0.000483719 -0.000325862 -0.000330195 0.000390458 -0.000051534 0.000594125 -0.000376917 -0.000043973 -0.000215630 0.000239987 0.000185470 0.000178854 -0.000129827 0.000108227 -0.000151148 -0.000273331 0.000309932 -0.000000315 0.000301410 0.000106938 0.000320822 -0.000364507 -0.000224878 0.000039041 0.000305778 -0.000793901 -0.000747515 -0.000069790 0.000636394 -0.000078310 0.000035679 0.001810299 0.001103000 0.000101940 -0.001071785 -0.000515044 0.000008989 -0.000033913 0.000113001 -0.000081019 0.000001160 0.000114693 -0.000029060 -0.000064693 0.000010029 0.000039799 -0.000061548 -0.000065644 0.000036270 -0.000064076 0.000053699 0.000028017 -0.000114205 0.000103228 0.000000386 -0.000071600 0.000061044 -0.000043575 -0.000113374 0.000040392 -0.000002918 0.000047002 -0.000034244 -0.000008201 -0.000045457 0.000046804 0.000033986 -0.000107038 -0.000060163 -0.000017187 0.000046075 0.000008935 0.000000708 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,14,13,15,5,11,6,12,3,4,1,2/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s8s9;s5;s3s11;s11;s12;s4s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000258747 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:9,10,7,8,16,14,13,15,5,11,6,12,3,4,1,2/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s8s9;s5;s3s11;s11;s12;s4s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28421.inp" -scrdir="/scratch/" chk=000258747-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 000258747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001813 0.000395 0.015226 0.003977 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.426604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.8855439423 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,14,13,15,5,11,6,12,3,4,1,2/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s8s9;s5;s3s11;s11;s12;s4s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283159 0.000000 6.371733 6.294023 0.000000 1.295895 1.296042 5.616211 0.000000 6.201000 5.306687 2.286733 5.100385 0.000000 6.991775 6.443613 1.411659 6.032524 1.393655 0.000000 7.035276 5.686688 3.731847 5.813372 1.509899 2.548386 0.000000 8.493731 7.856116 2.582301 7.514520 2.584093 1.503960 3.096741 0.000000 8.488894 7.202382 4.226399 7.292939 2.512886 2.834274 1.553514 2.568849 0.000000 9.056706 8.047232 3.837134 7.946709 2.872399 2.490431 2.571123 1.554864 1.550746 0.000000 4.794277 4.174195 2.283744 3.762621 1.450518 2.287222 2.686188 3.753553 3.920495 4.289571 0.000000 4.978974 5.005209 1.393032 4.246422 2.334491 2.290125 3.819317 3.736899 4.751784 4.726962 1.448037 0.000000 3.645821 2.763472 3.611642 2.479772 2.630867 3.683657 3.402581 5.118690 4.849701 5.472096 1.411876 2.465684 0.000000 4.170560 4.825101 2.549253 3.781111 3.687368 3.677469 5.123083 5.075146 6.143535 6.130217 2.507326 1.412898 2.892690 0.000000 2.381355 2.382959 4.140424 1.477350 3.832078 4.626411 4.783601 6.124075 6.187425 6.687438 2.413484 2.769246 1.410017 2.443940 0.000000 2.766199 3.659684 3.762066 2.490899 4.267186 4.653224 5.510913 6.133834 6.754228 6.988954 2.848510 2.414949 2.495811 1.404530 1.424638 0.000000 6.772347 5.221023 4.388418 5.514188 2.164579 3.355134 1.107444 4.006326 2.192955 3.516961 2.945678 4.235482 3.285647 5.411921 4.672074 5.583508 0.000000 7.139524 5.673317 4.294160 5.903885 2.160241 3.184004 1.109662 3.690861 2.192061 2.950893 3.112574 4.290978 3.623735 5.523202 4.989128 5.805693 1.772905 0.000000 8.987424 8.519836 2.830521 8.085211 3.383978 2.167164 4.004481 1.108650 3.517189 2.197548 4.387725 4.114414 5.774183 5.335743 6.660181 6.504895 4.991286 4.408545 0.000000 8.952073 8.371350 3.004254 8.004154 3.215640 2.157523 3.690082 1.110075 2.948609 2.193306 4.306059 4.191299 5.655180 5.460167 6.611826 6.557740 4.409999 4.473716 1.778566 0.000000 8.662271 7.439561 4.366490 7.496877 2.883271 3.078505 2.186121 2.782287 1.108385 2.179984 4.180939 4.917459 5.108645 6.269396 6.388531 6.903091 2.441071 3.088218 3.838340 2.734390 0.000000 9.199009 7.712685 5.293504 7.957817 3.458908 3.896154 2.189352 3.522826 1.105783 2.189018 4.814255 5.762846 5.582124 7.140361 6.968145 7.659658 2.595640 2.440051 4.358681 3.892317 1.780723 0.000000 9.066567 8.034712 4.108339 7.959849 3.113578 2.862522 2.786155 2.185311 2.181264 1.107660 4.433586 4.904782 5.540916 6.265192 6.741665 7.072403 3.838764 2.739601 2.440658 3.087702 3.091934 2.545748 0.000000 10.131966 9.104075 4.716477 9.021306 3.933296 3.437321 3.526872 2.186579 2.193275 1.105631 5.352882 5.719812 6.542823 7.113035 7.758886 8.027866 4.359415 3.897623 2.599631 2.436382 2.545749 2.486860 1.781948 0.000000 6.999573 7.154773 1.018367 6.373061 3.262838 2.162934 4.652466 2.878756 4.949823 4.323700 3.270714 2.150994 4.544452 2.914741 4.901038 4.275623 5.347581 5.208243 2.813183 3.137238 5.031313 6.019332 4.606464 5.059234 0.000000 3.962394 2.410913 4.488480 2.674329 3.007417 4.279474 3.279014 5.591282 4.798932 5.658497 2.204794 3.479368 1.092972 3.984640 2.169059 3.471751 2.910200 3.357056 6.333382 6.143064 5.099548 5.348850 5.693439 6.704252 5.468665 0.000000 4.827843 5.793652 2.896539 4.663032 4.526805 4.228011 6.013927 5.473596 6.891788 6.696434 3.504128 2.194983 3.987568 1.094879 3.441754 2.174000 6.376199 6.438421 5.567723 5.776021 6.976543 7.928399 6.845719 7.610243 2.874634 5.079430 0.000000 2.401514 3.961184 4.707946 2.672297 5.359118 5.697608 6.593142 7.159913 7.844930 8.063278 3.939437 3.423112 3.462886 2.185941 2.172962 1.092278 6.626928 6.861314 7.475342 7.553580 7.973201 8.748014 8.132232 9.095814 5.089270 4.338701 2.532133 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,14,13,15,5,11,6,12,3,4,1,2/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s6;s7;s8s9;s5;s3s11;s11;s12;s4s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2984556 0.2861933 0.2368750 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= 7260 NPrTT= 37500 LenC2= 6565 LenP2D= 22283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.11D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.056624492707 -723.195651879322 -0.139027386615 -723.408218139737 -0.212566260415 -723.432186827242 -0.023968687505 -723.433768085031 -0.001581257790 -723.445721575117 -0.011953490085 -723.449349798540 -0.003628223424 -723.449504097481 -0.000154298940 -723.449521558518 -0.000017461037 -723.449523162699 -0.000001604181 -723.449541101035 -0.000017938336 -723.449541255253 -0.000000154218 -723.449541334698 -0.000000079445 -723.449541501792 -0.000000167094 -723.449541508741 -0.000000006949 -723.449541515101 -0.000000006359 -723.449541515357 -0.000000000256 -723.449541515407 -0.000000000050 -723.449541515438 -0.000000000031 -723.449541515 19 7.200072109407e+02 -3.752134688852e+03 1.275792392454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 7.81D+02 1.81D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 3.75D+02 5.30D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 1.17D+00 9.20D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 1.12D-03 3.54D-03. 60 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.90D-07 4.44D-05. 15 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 1.46D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 3.44D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.507 -6.930 157.839 0.339 -1.149 74.947 497.354 -24.922 376.342 2.125 -5.797 122.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.400S 2018-02-21T20:52:58.000+01:00 -18.78084 -18.78045 -14.19199 -14.06088 -9.96028 -9.95785 -9.95184 -9.92728 -9.92558 -9.92470 -9.92371 -9.92243 -9.91131 -9.91088 -9.90917 -9.90609 -1.08778 -0.93221 -0.91651 -0.79761 -0.76784 -0.73073 -0.71620 -0.68403 -0.66909 -0.63458 -0.59972 -0.56004 -0.54930 -0.53304 -0.50203 -0.49908 -0.47006 -0.45031 -0.44882 -0.43347 -0.42554 -0.40952 -0.40529 -0.39806 -0.39148 -0.38102 -0.37130 -0.36396 -0.36272 -0.34428 -0.32327 -0.31181 -0.29913 -0.29693 -0.29252 -0.26205 -0.24890 -0.23931 -0.22130 -0.21968 -0.19378 -0.11824 -0.05938 -0.01709 0.01413 0.03788 0.06556 0.07947 0.09020 0.09308 0.09895 0.10551 0.11512 0.12636 0.13421 0.14393 0.14983 0.15609 0.15800 0.16801 0.17161 0.17762 0.17807 0.18653 0.19347 0.20306 0.21173 0.21530 0.22835 0.24422 0.25217 0.25700 0.26381 0.27647 0.27893 0.28980 0.30280 0.30465 0.31235 0.32065 0.32999 0.33577 0.34326 0.34947 0.35593 0.36441 0.36872 0.37257 0.37542 0.39063 0.40262 0.40745 0.41239 0.41896 0.43383 0.45704 0.46838 0.48006 0.48213 0.49495 0.50099 0.50703 0.52714 0.54307 0.56920 0.57419 0.58461 0.58951 0.59416 0.60766 0.62170 0.62923 0.64487 0.67205 0.69446 0.69544 0.73495 0.75101 0.79559 0.80350 0.81932 0.83632 0.86105 0.88297 0.90187 0.91459 0.94375 0.95481 0.96121 0.97905 0.98563 1.01339 1.05521 1.06594 1.09214 1.10178 1.11139 1.11909 1.12233 1.17180 1.17563 1.21222 1.23972 1.26350 1.32566 1.37074 1.41004 1.42059 1.43272 1.50394 1.56735 1.77028 22.29796 22.48447 22.54510 22.56264 22.57965 22.59841 22.62887 22.66468 22.66768 22.70479 22.74964 22.81348 31.36591 31.50574 41.46762 41.57676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.224230 -0.224020 -0.470703 0.012997 0.149779 0.195766 -0.506000 -0.503905 -0.412424 -0.400189 0.180081 0.213500 -0.567665 -0.321093 0.390001 -0.384779 0.226418 0.222337 0.223973 0.230716 0.209541 0.211949 0.215335 0.211946 0.306580 0.290872 0.239696 0.283518 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 O O N N C C C C C C C C C C C C -0.224230 -0.224020 -0.164122 0.012997 0.149779 0.195766 -0.057245 -0.049216 0.009067 0.027093 0.180081 0.213500 -0.276793 -0.081396 0.390001 -0.101261 0.00000 -3.28384248e+00 1.52030087e+00 -3.23872371e-02 2.48506779e+02 -6.92972090e+00 1.57838830e+02 3.39398566e-01 -1.14902673e+00 7.49465137e+01 -15.2265 -10.4473 -0.0005 0.0003 0.0005 3.2848 59.9569 71.2754 95.5315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.8332 71.1575 95.5260 127.2325 172.2004 185.2169 250.5725 284.7272 312.1966 321.3843 340.1325 410.3570 431.6297 456.3896 479.4334 536.2844 539.3374 557.9936 567.7318 631.9413 639.4575 668.7637 703.4919 719.1975 759.2893 790.3893 819.8108 822.5785 824.7439 859.5261 904.5768 907.0597 932.1769 963.1787 964.8551 994.2031 1064.2454 1079.4060 1089.0034 1126.4137 1133.5306 1150.3140 1154.4937 1204.0406 1214.0595 1233.5991 1236.9446 1253.8689 1282.0850 1291.9722 1331.0270 1335.6019 1339.8292 1353.1128 1362.1365 1420.3922 1434.7452 1457.5670 1464.7449 1468.6992 1473.0360 1476.4806 1492.2628 1579.8263 1596.4988 1632.8807 2956.3076 2963.2088 2983.6813 2988.0745 3009.4636 3017.6762 3050.3355 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