Gaussian 09 GINC-KIMIK2064 CBGUSER 000097973 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:10,11,14,12,13,7,8,9,4,15,6,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,12.3,14.1/rA:32ON1CCC3CCC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s5;s6;s6;s8;s9;s12s13;s2s7;s3;s4;s4;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14748.inp" -scrdir="/scratch/" chk=000097973.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097973 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 3 6 15 4 5 16 7 17 18 8 9 10 11 19 15 20 21 12 22 13 23 24 25 26 27 28 29 14 30 14 31 32 1.4297 1.4181 1.1604 1.5393 1.5109 1.0987 1.5306 1.0991 1.0987 1.3852 1.3855 1.521 1.5211 1.0982 1.4688 1.0959 1.0962 1.3948 1.0861 1.3948 1.0859 1.0944 1.0951 1.0955 1.0945 1.0944 1.0957 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 3 1 1 1 4 4 5 3 3 3 7 7 17 3 3 8 1 1 1 10 10 11 4 4 4 15 15 20 5 5 12 5 5 13 6 6 6 24 24 25 6 6 6 27 27 28 8 8 14 9 9 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 4 5 16 5 16 16 7 17 18 17 18 18 8 9 9 10 11 19 11 19 19 15 20 21 20 21 21 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 14 31 31 13 32 32 111.2195 108.7282 107.9654 110.1366 113.9486 107.0893 108.9558 114.9641 109.0857 109.0342 108.2208 109.092 106.0739 119.3054 119.3085 121.386 109.2141 109.2244 111.13 111.8787 106.6203 108.7669 112.291 109.7554 109.3725 109.2752 109.1403 106.8548 119.3133 121.2287 119.4579 119.2983 122.2434 118.4494 111.4175 110.4913 110.8868 108.549 108.6816 106.6619 111.1879 111.5072 110.761 108.1187 108.5238 106.5683 119.9965 120.0092 119.9943 120.0056 120.0185 119.9754 120.0003 120.0037 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 2 2 15 15 7 7 18 18 -1 -2 180.0605 estimate D2E/DX2|estimate D2E/DX2 180.1367 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 6 6 6 3 3 3 1 1 1 5 5 5 16 16 16 1 1 4 4 16 16 3 3 3 17 17 17 18 18 18 3 3 9 9 3 3 8 8 1 1 1 11 11 11 19 19 19 1 1 1 10 10 10 19 19 19 5 5 22 22 5 5 23 23 8 8 30 30 9 9 31 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 16 10 11 19 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 15 20 21 15 20 21 15 20 21 12 22 12 22 13 23 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 148.1728 -87.736 31.1203 148.6742 -88.6788 31.3242 -62.4216 59.3171 174.74 177.1176 -61.1437 54.2792 56.56 178.2986 -66.2785 149.1334 -30.8879 -89.9793 89.9994 29.5279 -150.4934 -176.6679 61.5758 -55.3508 61.1257 -60.6306 -177.5572 -53.8605 -175.6167 67.4567 179.985 0.106 0.0067 -179.8723 -179.9906 -1.0975 -0.0124 178.8808 -179.9992 -59.2431 58.806 58.9561 179.7121 -62.2388 -59.8385 60.9175 178.9666 -177.8633 61.3901 -57.1103 -56.8245 -177.5712 63.9285 60.6904 -60.0562 -178.5566 -0.0025 -179.9572 179.8787 -0.076 0.0137 179.7522 -178.9215 0.817 0.0041 -179.9321 179.9588 0.0227 -0.0097 179.9264 -179.7483 0.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7187 LenP2D= 23922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.50D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00248 0.00316 0.00353 0.00480 0.00904 0.01303 0.01625 0.02156 0.02157 0.02158 0.02163 0.02187 0.02218 0.02221 0.02279 0.03851 0.04129 0.04567 0.04852 0.05040 0.05367 0.05539 0.05646 0.05679 0.05722 0.05767 0.05893 0.06088 0.07594 0.08017 0.08211 0.08410 0.12034 0.15173 0.15752 0.15829 0.15978 0.16000 0.16000 0.16002 0.16006 0.16013 0.16029 0.16065 0.16153 0.16267 0.16349 0.17809 0.19703 0.20226 0.21998 0.22020 0.22424 0.23204 0.23507 0.24429 0.27699 0.28345 0.29587 0.30245 0.30635 0.32085 0.33732 0.33809 0.33878 0.33905 0.34065 0.34163 0.34196 0.34246 0.34282 0.34300 0.34315 0.34423 0.34815 0.35258 0.35269 0.35270 0.35285 0.35499 0.36151 0.42315 0.42643 0.43068 0.46375 0.46875 0.47825 0.51200 1.25215 RFO step: Lambda=-7.66617285D-09. 1 2 0.00054787 0.00000021 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.78697 2.81481 2.25598 2.91894 2.88762 2.10508 2.93426 2.08804 2.08795 2.67577 2.68011 2.89714 2.91169 2.09884 2.78031 2.08812 2.09379 2.67251 2.07466 2.66722 2.07172 2.08807 2.08515 2.08780 2.08936 2.08837 2.08811 2.67114 2.07077 2.67524 2.07093 2.07065 2.01634 1.83364 1.96314 1.92109 1.94581 1.89782 1.90084 1.94065 1.89866 1.90559 1.91414 1.92814 1.87526 2.10593 2.09845 2.07836 1.83391 1.93786 1.89157 1.96630 1.91492 1.91656 1.96851 1.89414 1.92140 1.91400 1.89481 1.86840 2.10488 2.08798 2.09033 2.10213 2.07643 2.10450 1.93053 1.92921 1.92454 1.89608 1.89332 1.88914 1.92255 1.95478 1.92444 1.87553 1.89158 1.89317 2.09446 2.09346 2.09525 2.09767 2.09294 2.09257 2.08882 2.09690 2.09746 3.13265 3.13461 3.00028 -1.16310 0.95994 2.84097 -1.31159 0.79481 -1.03997 1.06977 3.11136 3.11211 -1.06132 0.98026 1.01621 3.12595 -1.11565 2.42494 -0.74907 -1.80372 1.30546 0.29041 -2.88360 3.11303 0.98867 -1.05095 1.01241 -1.11195 3.13162 -1.05143 3.10740 1.06778 3.09905 -0.04229 -0.01049 3.13135 -3.10396 0.05519 0.00572 -3.11831 3.13566 -1.04678 1.04141 1.02361 3.12435 -1.07064 -1.11734 0.98341 3.07160 -3.12334 1.07351 -1.03642 -1.07176 3.12510 1.01517 1.06827 -1.01806 -3.12799 0.00678 -3.14055 -3.13506 0.00080 0.00275 -3.13984 3.12650 -0.01609 0.00181 3.13887 -3.13405 0.00302 -0.00654 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0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00016 -0.00019 -0.00020 0.00054 0.00060 0.00058 0.00005 0.00011 0.00002 0.00005 0.00011 0.00002 0.00013 0.00018 0.00010 0.00013 0.00018 0.00016 0.00020 0.00009 0.00014 -0.00010 -0.00005 -0.00009 -0.00015 -0.00010 -0.00014 -0.00011 -0.00006 -0.00010 0.00004 0.00007 -0.00001 0.00002 -0.00003 -0.00009 0.00001 -0.00004 0.00014 0.00015 0.00011 0.00008 0.00009 0.00005 0.00007 0.00008 0.00004 0.00059 0.00058 0.00057 0.00060 0.00059 0.00058 0.00062 0.00061 0.00060 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 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-0.00018 0.00007 0.00001 0.00002 0.00008 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00008 0.00001 0.00009 -0.00007 -0.00004 -0.00007 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00010 0.00008 -0.00005 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00008 -0.00011 -0.00013 0.00069 0.00071 0.00075 0.00007 0.00008 0.00004 0.00005 0.00006 0.00002 0.00020 0.00021 0.00017 0.00020 0.00026 0.00026 0.00032 0.00012 0.00019 -0.00005 -0.00002 -0.00005 -0.00008 -0.00004 -0.00008 -0.00005 -0.00001 -0.00005 0.00007 0.00008 0.00001 0.00002 -0.00007 -0.00006 -0.00001 0.00000 0.00012 0.00012 0.00010 0.00007 0.00008 0.00006 0.00001 0.00002 0.00000 0.00068 0.00070 0.00064 0.00062 0.00064 0.00059 0.00068 0.00070 0.00064 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 2.78678 2.81489 2.25599 2.91896 2.88770 2.10510 2.93422 2.08804 2.08796 2.67578 2.68009 2.89712 2.91164 2.09886 2.78034 2.08813 2.09380 2.67251 2.07467 2.66726 2.07172 2.08807 2.08515 2.08781 2.08936 2.08838 2.08812 2.67116 2.07077 2.67523 2.07094 2.07065 2.01644 1.83372 1.96315 1.92118 1.94574 1.89779 1.90078 1.94067 1.89867 1.90557 1.91413 1.92816 1.87522 2.10594 2.09844 2.07836 1.83381 1.93793 1.89152 1.96632 1.91493 1.91658 1.96849 1.89416 1.92143 1.91397 1.89480 1.86840 2.10488 2.08798 2.09032 2.10213 2.07649 2.10443 1.93053 1.92920 1.92455 1.89609 1.89333 1.88912 1.92252 1.95483 1.92446 1.87550 1.89155 1.89317 2.09446 2.09346 2.09525 2.09767 2.09293 2.09258 2.08882 2.09690 2.09746 3.13264 3.13459 3.00019 -1.16321 0.95982 2.84167 -1.31088 0.79556 -1.03990 1.06986 3.11140 3.11216 -1.06126 0.98028 1.01640 3.12616 -1.11548 2.42514 -0.74881 -1.80346 1.30578 0.29053 -2.88341 3.11298 0.98865 -1.05100 1.01233 -1.11199 3.13154 -1.05148 3.10739 1.06773 3.09912 -0.04221 -0.01048 3.13137 -3.10404 0.05513 0.00571 -3.11831 3.13577 -1.04666 1.04151 1.02368 3.12443 -1.07058 -1.11733 0.98342 3.07160 -3.12267 1.07421 -1.03578 -1.07114 3.12574 1.01575 1.06895 -1.01736 -3.12735 0.00677 -3.14055 -3.13508 0.00078 0.00277 -3.13982 3.12650 -0.01609 0.00182 3.13886 -3.13404 0.00300 -0.00655 3.13959 3.13603 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.003423 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.144598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 3 6 15 4 5 16 7 17 18 8 9 10 11 19 15 20 21 12 22 13 23 24 25 26 27 28 29 14 30 14 31 32 1.4748 1.4895 1.1938 1.5446 1.5281 1.114 1.5527 1.1049 1.1049 1.416 1.4183 1.5331 1.5408 1.1107 1.4713 1.105 1.108 1.4142 1.0979 1.4114 1.0963 1.105 1.1034 1.1048 1.1056 1.1051 1.105 1.4135 1.0958 1.4157 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 1 1 1 4 4 5 3 3 3 7 7 17 3 3 8 1 1 1 10 10 11 4 4 4 15 15 20 5 5 12 5 5 13 6 6 6 24 24 25 6 6 6 27 27 28 8 8 14 9 9 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 4 5 16 5 16 16 7 17 18 17 18 18 8 9 9 10 11 19 11 19 19 15 20 21 20 21 21 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 14 31 31 13 32 32 115.5279 105.0601 112.4795 110.0706 111.4865 108.7374 108.9103 111.1913 108.785 109.1821 109.672 110.4742 107.4443 120.6611 120.2323 119.081 105.0752 111.0309 108.3789 112.6604 109.7166 109.8106 112.7874 108.5264 110.0879 109.6643 108.5645 107.0512 120.6009 119.6322 119.7669 120.443 118.9704 120.5789 110.6113 110.5356 110.2679 108.6376 108.4792 108.2396 110.1539 112.0004 110.262 107.46 108.3796 108.4706 120.0039 119.9463 120.049 120.1877 119.9169 119.8954 119.6806 120.1433 120.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 15 7 18 -1 179.4876 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 3 3 3 1 1 1 5 5 5 16 16 16 1 1 4 4 16 16 3 3 3 17 17 17 18 18 18 3 3 9 9 3 3 8 8 1 1 1 11 11 11 19 19 19 1 1 1 10 10 10 19 19 19 5 5 22 22 5 5 23 23 8 8 30 30 9 9 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 16 10 11 19 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 15 20 21 15 20 21 15 20 21 12 22 12 22 13 23 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 171.9033 -66.6407 55.0007 162.7757 -75.1486 45.5392 -59.5859 61.2936 178.2677 178.311 -60.8094 56.1647 58.2243 179.1038 -63.9221 138.9387 -42.9186 -103.3454 74.7972 16.6393 -165.218 178.3637 56.6466 -60.2149 58.0069 -63.7101 179.4284 -60.2423 178.0406 61.1791 177.5627 -2.4233 -0.6011 179.4129 -177.8439 3.1623 0.3279 -178.6659 179.6599 -59.9763 59.6684 58.6484 179.0123 -61.3431 -64.0188 56.3451 175.9897 -178.9544 61.5077 -59.3824 -61.4072 179.055 58.1649 61.2072 -58.3306 -179.2207 0.3883 -179.9403 -179.6257 0.0457 0.1577 -179.8994 179.1352 -0.9219 0.1035 179.8443 -179.5676 0.1731 -0.3748 179.8845 179.6823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:10,11,14,12,13,7,8,9,4,15,6,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,12.3,14.1/rA:32ON1CCC3CCC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s5;s6;s6;s8;s9;s12s13;s2s7;s3;s4;s4;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473171 0.000000 1.429690 4.974447 0.000000 2.413841 3.509031 1.539289 0.000000 2.378953 6.033634 1.510910 2.557413 0.000000 1.418138 6.593318 2.350064 3.617680 3.076768 0.000000 3.001895 2.629137 2.588564 1.530551 3.935873 3.997936 0.000000 3.611843 6.639129 2.500121 3.369598 1.385239 4.050735 4.712678 0.000000 2.721481 6.714272 2.500347 3.369974 1.385458 3.457396 4.748640 2.416074 0.000000 2.396761 7.700233 3.611734 4.808651 4.009468 1.521045 5.211866 5.070342 3.879892 0.000000 2.396930 6.416263 3.112398 4.047101 4.223822 1.521065 3.867692 5.039799 4.846670 2.520221 0.000000 4.725356 7.796437 3.781944 4.598788 2.399254 5.098618 6.022339 1.394843 2.789884 5.869787 6.234867 0.000000 4.085220 7.860503 3.781970 4.598992 2.399216 4.641083 6.050454 2.789648 1.394794 4.878341 6.079683 2.416017 0.000000 4.914350 8.344990 4.281281 5.103620 2.770371 5.344310 6.593009 2.415875 2.416061 5.787882 6.682459 1.394818 1.394954 0.000000 4.359342 1.160360 3.882499 2.491046 5.046197 5.443690 1.468778 5.719852 5.781271 6.588221 5.281932 6.946366 6.996988 7.508152 0.000000 2.081508 5.228567 1.098698 2.137876 2.137398 2.421754 2.777207 2.614545 3.347618 3.891707 2.786773 3.985468 4.500384 4.753179 4.119684 0.000000 2.652503 3.579236 2.164241 1.099135 2.812706 4.036382 2.145394 3.807769 3.178990 4.961139 4.662675 4.839698 4.362242 5.068284 2.734609 3.049238 0.000000 3.356567 3.515361 2.163248 1.098690 2.759616 4.449745 2.156331 3.136460 3.730261 5.711703 4.867876 4.300130 4.750580 4.985595 2.692325 2.496904 1.756114 0.000000 2.083271 7.122073 2.434943 3.917482 2.763768 1.098206 4.518623 3.433036 3.303813 2.115468 2.143484 4.394372 4.294005 4.757836 5.970129 2.262525 4.448684 4.536798 0.000000 2.708183 3.164858 2.854252 2.162780 4.266938 3.639569 1.095944 5.255274 4.869510 4.654312 3.415675 6.545979 6.240448 6.965088 2.102652 3.151800 2.477117 3.063752 4.390218 0.000000 3.335666 3.162114 2.801219 2.158062 4.200854 4.003130 1.096174 4.764061 5.223227 5.367064 3.577118 6.139044 6.501739 6.890278 2.101122 2.540508 3.053620 2.530315 4.390636 1.760495 0.000000 3.988682 6.440580 2.715848 3.435984 2.158366 4.324165 4.571172 1.086102 3.403902 5.545300 5.020554 2.148314 3.875714 3.396440 5.539752 2.423123 4.123455 3.021395 3.669334 5.245859 4.400678 0.000000 2.443009 6.584189 2.733780 3.447141 2.168872 3.304605 4.650460 3.410227 1.085904 3.451066 4.693902 3.875396 2.137220 3.389345 5.661157 3.715371 3.033020 4.056292 3.474891 4.549153 5.264147 4.316444 0.000000 3.355518 8.597432 4.448283 5.728598 4.800148 2.174154 6.055664 5.693411 4.741240 1.094381 2.781135 6.431753 5.606265 6.393390 7.467992 4.523115 5.981190 6.585376 2.462171 5.502983 6.064824 6.091032 4.425151 0.000000 2.657590 8.050532 3.738525 4.965435 3.736247 2.163124 5.640631 4.804573 3.272454 1.095126 3.470958 5.386638 4.079181 5.078777 6.966909 4.204915 4.961664 5.801940 2.456043 5.174332 5.918012 5.465892 2.814366 1.777494 0.000000 2.660370 7.514431 4.055007 4.983619 4.643447 2.168398 5.182679 5.836082 4.421167 1.095531 2.799425 6.688271 5.497140 6.543134 6.456871 4.449063 4.999384 5.992759 3.043484 4.434989 5.456468 6.314494 3.762116 1.779301 1.757122 0.000000 3.353652 7.440058 4.052054 5.095897 4.997054 2.171375 4.917572 5.684206 5.585460 2.761300 1.094465 6.793527 6.710978 7.246780 6.316338 3.606459 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4.790613 3.525561 1.105120 5.299787 5.865642 6.086546 5.720581 2.234464 4.936002 4.719416 2.540090 4.069372 3.860183 3.732299 5.008620 3.831170 4.365912 3.833053 1.782401 0.000000 2.753427 6.662407 3.583554 4.516107 4.706910 2.185012 4.178663 5.437375 5.470737 2.801744 1.104979 6.683040 6.704999 7.239616 5.526986 3.268821 5.097988 5.348397 3.101940 3.551510 3.943159 5.278775 5.321746 3.141027 3.817258 2.617099 1.792723 1.793328 0.000000 5.822348 8.810571 4.736072 5.556332 3.448876 5.930847 6.921223 2.179000 3.921123 7.158708 6.460276 1.095802 3.440685 2.179450 7.913324 4.729642 5.884614 5.157636 5.076280 7.429268 6.918775 2.506306 5.017258 7.563663 7.081126 8.001262 6.848892 5.858810 7.390295 0.000000 5.000445 8.305238 4.729990 5.266868 3.447367 5.318906 6.715556 3.917587 2.176237 5.710229 6.678614 3.439386 1.095891 2.179821 7.523600 5.578110 4.765151 5.442042 4.616850 6.810777 7.340342 5.015426 2.515772 6.259517 4.978720 6.525890 7.145035 6.752012 7.428727 4.346747 0.000000 6.198403 9.398227 5.465055 6.168836 3.937627 6.342382 7.691541 3.442783 3.443681 7.152853 7.348431 2.180411 2.182708 1.095741 8.578685 5.929148 6.042469 5.980052 5.418602 8.028583 8.028615 4.347745 4.354390 7.560321 6.704663 8.071039 7.711106 7.089161 8.270193 2.512463 2.512662 0.000000 0.6362763 0.3810163 0.2800232 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7160 LenP2D= 23751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.370474173653 -634.447692245849 -0.077218072195 -634.579387644519 -0.131695398670 -633.951603906682 0.627783737837 -634.583182627396 -0.631578720713 -634.660880365126 -0.077697737730 -634.661209022628 -0.000328657502 -634.661270215023 -0.000061192395 -634.661280702999 -0.000010487976 -634.661198008051 0.000082694948 -634.661198006459 0.000000001592 -634.661198166637 -0.000000160178 -634.661198261084 -0.000000094447 -634.661198290053 -0.000000028968 -634.661198290622 -0.000000000569 -634.661198290659 -0.000000000038 -634.661198290683 -0.000000000024 -634.661198291 17 6.322964568669e+02 -3.383045826205e+03 1.162601323059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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. -1.50956475e+00 -1.14090542e+00 8.00374485e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016961642 0.006372594 -0.023043615 0.051206076 0.050592697 -0.016744862 0.008743599 0.015499579 0.000568041 -0.008175680 0.009867137 -0.008224282 0.026764579 -0.004026952 0.006477241 -0.008057355 -0.033566336 0.008398427 0.002462245 -0.002682086 0.001113434 -0.006714338 0.007791140 0.011101175 -0.008631413 -0.000316652 -0.019177778 -0.000586176 0.000414610 -0.008166032 0.005836164 -0.004221809 0.004449402 -0.005731725 0.007364976 0.010172139 -0.005482377 -0.000533815 -0.008966918 -0.012827922 0.005010045 -0.001288812 -0.049393166 -0.050240926 0.017039834 0.001244977 -0.001838500 0.009994074 -0.002925005 0.000803469 -0.004650899 -0.002455012 0.003633748 0.002990168 -0.006298775 0.005673813 0.005731128 0.000792901 -0.005192383 -0.003373382 0.003302302 -0.001820542 0.007334097 0.004747456 -0.000402483 0.005977914 0.006190982 -0.004780180 -0.000208362 -0.001411185 -0.004900615 0.003477737 -0.005682532 0.002631061 -0.001548756 0.005569940 -0.002656226 -0.003332753 -0.001167869 -0.005569396 0.004125410 0.001881381 0.004682142 0.006676905 0.002853648 -0.002653977 -0.005568088 -0.003338715 0.003281003 0.004957918 -0.003330185 -0.000661149 -0.005780906 -0.006348462 0.002446016 -0.000509604 0.051206076 0.013072794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.678496747084 -634.678502551860 -0.000005804775 -634.678502549877 0.000000001983 -634.678502556446 -0.000000006569 -634.678502560051 -0.000000003604 -634.678502560524 -0.000000000474 -634.678502560547 -0.000000000023 -634.678502560514 0.000000000033 -634.678502561 8 6.312741668519e+02 -3.351845681777e+03 1.147705428969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766518 -14.006558 -9.965269 -9.954943 -9.942993 -9.939793 -9.922152 -9.917300 -9.916213 -9.915899 -9.915043 -9.914735 -9.911904 -9.893799 -9.888625 -0.934588 -0.829683 -0.786939 -0.747282 -0.710032 -0.694001 -0.682815 -0.640297 -0.626422 -0.569312 -0.555133 -0.540833 -0.513698 -0.476774 -0.462494 -0.454900 -0.426239 -0.420454 -0.410502 -0.401686 -0.397001 -0.381137 -0.374964 -0.373398 -0.355045 -0.348175 -0.339967 -0.327931 -0.326581 -0.320410 -0.313201 -0.308378 -0.307149 -0.293088 -0.283645 -0.281417 -0.263354 -0.235431 -0.231454 -0.214591 -0.051035 -0.047263 -0.004801 -0.002075 0.057439 0.068937 0.074532 0.088532 0.090660 0.095726 0.105322 0.110669 0.119077 0.124946 0.127499 0.132010 0.139738 0.144828 0.147665 0.153288 0.157024 0.165036 0.176071 0.183489 0.187141 0.191673 0.199089 0.204396 0.211100 0.217360 0.222913 0.235419 0.239398 0.262061 0.264594 0.273130 0.273849 0.283901 0.289945 0.295039 0.296630 0.306496 0.314472 0.328991 0.330613 0.338615 0.343892 0.352525 0.356156 0.364129 0.370871 0.382800 0.388653 0.394746 0.398211 0.403791 0.410865 0.419032 0.425389 0.442387 0.458854 0.466811 0.479269 0.491133 0.495869 0.510662 0.545895 0.564487 0.569216 0.591248 0.608161 0.623316 0.626528 0.642847 0.651941 0.669309 0.690310 0.735538 0.759540 0.792234 0.824858 0.854248 0.862392 0.891660 0.902213 0.915386 0.922091 0.937351 0.956587 0.974301 0.996500 1.020564 1.029167 1.043691 1.049108 1.058317 1.084311 1.099627 1.112206 1.123664 1.133087 1.158281 1.162681 1.218529 1.237170 1.254729 1.280681 1.298225 1.304579 1.343616 1.364691 1.440245 1.522286 1.768491 22.309544 22.466548 22.484939 22.532884 22.548715 22.592837 22.625185 22.632483 22.639832 22.662101 22.663762 22.684502 22.771736 31.491261 41.559216 29.117611 22.047996 15.958536 15.960893 15.949493 15.957010 15.954419 15.956632 15.954995 15.955705 15.955932 15.956126 15.954470 15.956389 15.956128 2.421743 2.208375 1.503688 1.466361 1.516830 1.617366 1.609222 1.590966 1.375527 1.490918 1.452198 1.503727 1.397719 1.093707 1.223498 1.261389 1.180237 1.142955 1.224139 1.259737 1.305267 1.189340 1.275354 1.201884 1.153576 1.063858 1.155691 1.168408 1.177905 1.360209 1.331573 1.350146 1.386971 1.900703 1.471786 1.430499 1.979388 1.134674 1.291353 2.175865 1.467051 1.377595 1.781154 1.725103 1.892210 1.082170 1.365215 1.192537 1.552840 1.490142 1.154670 1.097614 1.135488 1.165637 1.193358 1.190600 1.229792 1.099119 1.411582 1.052025 1.415219 1.275176 1.682824 1.120510 1.205438 1.261218 1.138960 1.387774 1.446362 1.333227 1.323572 1.291433 1.487915 1.375193 1.345587 1.473472 1.303015 1.598004 1.505887 1.542767 1.405558 1.433118 1.488170 1.076971 1.592281 1.616276 1.681433 1.845136 1.623234 1.634950 1.698237 1.584892 2.173173 2.019648 1.662436 1.771308 2.109617 2.283477 2.066361 2.202668 1.822024 1.798937 1.923391 1.782580 1.860440 2.047275 1.858025 1.817846 2.283066 1.935980 2.925479 2.072821 2.172452 2.231646 1.951714 1.956208 2.423502 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85935 0.93940 0.94661 1.25401 0.95547 1.19536 0.43269 0.18917 0.41096 1.16043 0.82964 0.95222 0.74872 0.92904 0.91668 0.86603 0.19980 0.20560 0.21620 1.17443 0.81390 0.73649 0.63770 0.89750 0.75960 0.89442 0.05765 0.00448 0.15195 1.17431 0.81412 0.72816 0.63905 0.82553 0.89960 0.93206 0.04441 0.17019 0.22271 1.17440 0.81392 0.75448 0.40952 0.88145 0.79152 0.91217 -0.10326 0.15631 -0.24637 1.17449 0.81409 0.74796 0.52316 0.88522 0.76715 0.87486 0.11722 0.00211 0.02691 1.17423 0.81424 0.72693 0.64089 0.85299 0.91271 0.92999 0.06149 0.14058 0.16436 1.17439 0.81404 0.75084 0.55996 0.89807 0.79209 0.92176 0.12470 0.21919 0.19254 1.17438 0.81401 0.75167 0.55117 0.90119 0.79059 0.92234 0.08015 0.21155 0.17226 1.17424 0.81429 0.72698 0.69057 0.92796 0.89548 0.89032 0.23065 0.17811 0.16914 1.17425 0.81432 0.72697 0.68270 0.91336 0.91054 0.88759 0.20875 0.21133 0.16267 1.17442 0.81415 0.75572 0.52144 0.89393 0.78562 0.92320 0.05236 0.21996 0.07731 1.17442 0.81413 0.75498 0.53157 0.89734 0.78054 0.92567 0.05328 0.19134 0.11164 1.17443 0.81417 0.75567 0.53821 0.91290 0.78566 0.90206 0.15498 0.21680 -0.01458 1.17468 0.81375 0.78835 0.33740 0.85423 0.83933 0.80181 0.17090 0.17468 0.20496 0.51639 0.30431 0.51102 0.24441 0.51165 0.24621 0.51643 0.27797 0.50013 0.21338 0.50538 0.25995 0.51588 0.25191 0.51322 0.22982 0.50877 0.28839 0.50983 0.25953 0.50834 0.27126 0.50803 0.27445 0.51213 0.27514 0.50825 0.26995 0.51586 0.25665 0.51584 0.25615 0.51558 0.25354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.315428 -0.024366 -0.128124 -0.450143 0.455854 0.066848 -0.418411 -0.447572 -0.369313 -0.697744 -0.692476 -0.218099 -0.234910 -0.240294 -0.160080 0.179305 0.244570 0.242143 0.205600 0.286492 0.234667 0.232209 0.256962 0.202842 0.230644 0.220404 0.217515 0.212723 0.221806 0.227487 0.228008 0.230877 0.00000 -1.73016035e+00 -1.10213820e+00 1.04878029e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3976 -2.8014 2.6657 5.8560 -108.3813 -93.5383 -86.9230 -15.1038 10.0671 4.3332 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0.000008218 0.000007139 0.000000638 0.000002231 -0.000000822 -0.000004719 0.000005343 -0.000000648 -0.000002148 0.000003413 -0.000000378 0.000002810 0.000001692 0.000002377 -0.000000467 0.000005432 0.000003892 -0.000003850 0.000002801 -0.000001790 -0.000003024 -0.000002284 -0.000004919 0.000007516 -0.000001545 0.000004583 0.000006051 -0.000002056 0.000001756 0.000008690 0.000000526 0.000004023 0.000002525 0.000000949 0.000003744 -0.000000941 0.000002279 0.000005798 0.000005730 0.000002066 0.000007322 -0.000006041 -0.000002210 -0.000006422 0.000001576 -0.000007262 -0.000007710 -0.000004095 -0.000006396 -0.000008625 186.14519999999993 AuxInfo=1/0/N:10,11,14,12,13,7,8,9,4,15,6,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,12.3,14.1/rA:32ON1CCC3CCC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s5;s6;s6;s8;s9;s12s13;s2s7;s3;s4;s4;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000097973 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:10,11,14,12,13,7,8,9,4,15,6,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,12.3,14.1/rA:32ON1CCC3CCC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s5;s6;s6;s8;s9;s12s13;s2s7;s3;s4;s4;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15565.inp" -scrdir="/scratch/" chk=000097973-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 000097973 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000052 0.130094 0.030571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.1876000074 184 428 184 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:10,11,14,12,13,7,8,9,4,15,6,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,12.3,14.1/rA:32ON1CCC3CCC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s5;s6;s6;s8;s9;s12s13;s2s7;s3;s4;s4;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339252 0.000000 1.474799 5.003117 0.000000 2.396821 3.561383 1.544638 0.000000 2.496667 6.083007 1.528065 2.539678 0.000000 1.489535 6.748007 2.507417 3.787069 3.096866 0.000000 2.869208 2.665053 2.555561 1.552743 3.916438 4.193418 0.000000 3.709776 6.929455 2.558649 3.505268 1.415957 4.031404 4.828193 0.000000 2.964255 6.568060 2.555154 3.244709 1.418255 3.524245 4.662546 2.443055 0.000000 2.399372 7.350027 3.754423 4.770718 4.270112 1.533100 5.027484 5.348351 4.262886 0.000000 2.498011 7.061713 3.167052 4.400910 4.011320 1.540801 4.440292 4.618839 4.794757 2.558247 0.000000 4.879046 8.055803 3.860658 4.700925 2.458403 5.074210 6.124566 1.414232 2.825332 6.239966 5.782639 0.000000 4.333978 7.746839 3.854957 4.508329 2.456035 4.674964 5.992955 2.821703 1.411433 5.331637 5.918656 2.446190 0.000000 5.133187 8.422288 4.369382 5.113456 2.841887 5.346542 6.622167 2.448942 2.450659 6.235799 6.350880 1.413508 1.415673 0.000000 4.204844 1.193813 3.873889 2.518989 5.057731 5.591620 1.471277 5.936121 5.643483 6.276544 5.881738 7.136791 6.894378 7.557918 0.000000 2.131557 5.304401 1.113962 2.175381 2.163150 2.744657 2.769562 2.636785 3.447586 4.183242 2.834007 4.045267 4.612198 4.853780 4.150000 0.000000 2.628001 3.619655 2.169331 1.104941 2.778039 4.075366 2.187928 3.938638 2.968359 4.780449 4.983598 4.931425 4.195364 5.038607 2.765823 3.084449 0.000000 3.366939 3.656053 2.174448 1.104895 2.747053 4.644492 2.198182 3.324081 3.569075 5.754972 5.153127 4.431033 4.617709 4.979684 2.795176 2.523203 1.781476 0.000000 2.120264 7.387233 2.654078 4.107832 2.661802 1.110658 4.838164 3.396767 3.012000 2.175515 2.183482 4.246278 3.938313 4.477354 6.234953 2.902512 4.363346 4.800404 0.000000 2.457691 3.211844 2.752290 2.173096 4.185607 3.692174 1.104987 5.266422 4.774643 4.267517 3.974576 6.562293 6.171516 6.948657 2.116554 3.065252 2.528619 3.095553 4.518907 0.000000 3.278908 3.197978 2.806493 2.195551 4.214556 4.362375 1.107989 4.876614 5.212210 5.376997 4.236599 6.245710 6.509481 6.953477 2.104825 2.558876 3.105610 2.548940 4.997467 1.779505 0.000000 4.014752 6.909210 2.762017 3.674158 2.178865 4.284790 4.770217 1.097865 3.438731 5.740800 4.503978 2.178771 3.919550 3.442080 5.901128 2.386051 4.364068 3.376235 3.777828 5.295977 4.570622 0.000000 2.678690 6.247659 2.743231 3.213777 2.172449 3.378690 4.459005 3.432288 1.096307 3.777311 4.801528 3.921503 2.183665 3.447560 5.361576 3.790402 2.666565 3.791824 3.126181 4.378358 5.177683 4.338510 0.000000 3.383333 8.408003 4.632438 5.778320 5.013277 2.182660 6.031347 5.928915 5.007395 1.104960 2.808887 6.720701 5.916083 6.717951 7.319036 4.919724 5.841888 6.719810 2.547657 5.274456 6.276297 6.283107 4.625324 0.000000 2.640834 7.419588 3.923392 4.812311 4.179308 2.180535 5.275982 5.360514 3.811035 1.103413 3.513755 6.092114 4.777860 5.847238 6.412653 4.591966 4.581911 5.784666 2.495962 4.564231 5.808452 5.943077 3.153737 1.793806 0.000000 2.634783 6.933611 4.093350 4.846784 4.906699 2.178190 4.775081 6.059471 4.971383 1.104818 2.824842 7.069080 6.155160 7.113356 5.915402 4.489993 4.853172 5.904783 3.094465 3.849678 5.142898 6.368156 4.365748 1.793163 1.789207 0.000000 3.453885 8.159629 4.145450 5.462891 4.763419 2.184128 5.545161 5.229986 5.453039 2.825854 1.105641 6.249557 6.431529 6.790502 6.982804 3.794745 6.007037 6.187749 2.531001 5.047891 5.313389 5.115266 5.495602 2.625660 3.825624 3.209365 0.000000 2.796525 6.905914 2.918815 4.166062 3.739807 2.207062 4.268603 4.071914 4.790613 3.525561 1.105120 5.299787 5.865642 6.086547 5.720581 2.234464 4.936002 4.719417 2.540091 4.069373 3.860183 3.732299 5.008620 3.831171 4.365912 3.833053 1.782401 0.000000 2.753427 6.662407 3.583554 4.516107 4.706910 2.185012 4.178663 5.437375 5.470737 2.801743 1.104979 6.683041 6.704999 7.239616 5.526986 3.268821 5.097987 5.348397 3.101941 3.551510 3.943160 5.278775 5.321746 3.141027 3.817257 2.617099 1.792723 1.793328 0.000000 5.822348 8.810571 4.736073 5.556333 3.448876 5.930847 6.921223 2.179000 3.921123 7.158708 6.460276 1.095802 3.440685 2.179450 7.913324 4.729642 5.884614 5.157637 5.076280 7.429268 6.918775 2.506306 5.017259 7.563664 7.081126 8.001262 6.848892 5.858810 7.390295 0.000000 5.000445 8.305237 4.729991 5.266868 3.447368 5.318906 6.715555 3.917587 2.176237 5.710229 6.678614 3.439387 1.095891 2.179822 7.523600 5.578110 4.765152 5.442042 4.616849 6.810777 7.340342 5.015426 2.515772 6.259518 4.978719 6.525890 7.145035 6.752013 7.428727 4.346748 0.000000 6.198403 9.398227 5.465056 6.168837 3.937628 6.342382 7.691541 3.442784 3.443681 7.152853 7.348432 2.180412 2.182708 1.095741 8.578685 5.929149 6.042469 5.980053 5.418602 8.028583 8.028615 4.347745 4.354391 7.560322 6.704663 8.071039 7.711106 7.089162 8.270194 2.512464 2.512662 0.000000 C13H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:10,11,14,12,13,7,8,9,4,15,6,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,12.3,14.1/rA:32ON1CCC3CCC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s5;s6;s6;s8;s9;s12s13;s2s7;s3;s4;s4;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6362763 0.3810164 0.2800232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7160 LenP2D= 23751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 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= 179 179 179 179 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.411717250887 -634.473284268959 -0.061567018072 -634.578653397851 -0.105369128891 -634.117946158029 0.460707239822 -634.633824526112 -0.515878368083 -634.677929662581 -0.044105136470 -634.678416226943 -0.000486564361 -634.678482050017 -0.000065823074 -634.678500920258 -0.000018870241 -634.678490802192 0.000010118066 -634.678490894286 -0.000000092094 -634.678490951497 -0.000000057212 -634.678490997759 -0.000000046261 -634.678491030089 -0.000000032331 -634.678491030692 -0.000000000602 -634.678491030727 -0.000000000035 -634.678491030749 -0.000000000023 -634.678491031 17 6.312741743967e+02 -3.351845716379e+03 1.147705450945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.40D+02 7.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 9.15D+01 2.64D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 3.48D-01 8.81D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 1.60D-04 1.43D-03. 54 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.99D-08 3.26D-05. 3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 2.09D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 6.70D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.511 -7.359 129.483 0.631 -1.013 130.353 283.233 -11.991 199.640 7.674 -2.472 256.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1718.900S 2017-06-21T18:24:15.000+02:00 -18.76652 -14.00656 -9.96527 -9.95494 -9.94300 -9.93980 -9.92215 -9.91730 -9.91622 -9.91590 -9.91505 -9.91474 -9.91191 -9.89378 -9.88862 -0.93459 -0.82968 -0.78694 -0.74728 -0.71003 -0.69400 -0.68282 -0.64030 -0.62642 -0.56931 -0.55513 -0.54083 -0.51370 -0.47678 -0.46249 -0.45490 -0.42624 -0.42045 -0.41050 -0.40168 -0.39700 -0.38114 -0.37496 -0.37339 -0.35504 -0.34817 -0.33996 -0.32793 -0.32659 -0.32041 -0.31320 -0.30838 -0.30715 -0.29309 -0.28365 -0.28142 -0.26336 -0.23543 -0.23145 -0.21460 -0.05104 -0.04726 -0.00480 -0.00207 0.05743 0.06894 0.07453 0.08854 0.09066 0.09572 0.10534 0.11067 0.11908 0.12493 0.12749 0.13200 0.13973 0.14483 0.14766 0.15329 0.15703 0.16504 0.17607 0.18348 0.18714 0.19167 0.19910 0.20440 0.21110 0.21736 0.22291 0.23543 0.23940 0.26206 0.26459 0.27314 0.27384 0.28390 0.28994 0.29503 0.29663 0.30650 0.31449 0.32901 0.33062 0.33863 0.34390 0.35254 0.35615 0.36413 0.37088 0.38278 0.38863 0.39475 0.39819 0.40379 0.41087 0.41904 0.42540 0.44239 0.45884 0.46681 0.47927 0.49113 0.49589 0.51066 0.54589 0.56449 0.56924 0.59126 0.60817 0.62330 0.62655 0.64284 0.65197 0.66930 0.69032 0.73555 0.75955 0.79223 0.82486 0.85425 0.86239 0.89166 0.90221 0.91538 0.92209 0.93737 0.95658 0.97430 0.99652 1.02056 1.02920 1.04371 1.04911 1.05832 1.08431 1.09963 1.11220 1.12366 1.13308 1.15828 1.16267 1.21853 1.23716 1.25472 1.28068 1.29821 1.30457 1.34363 1.36468 1.44025 1.52230 1.76847 22.30954 22.46655 22.48495 22.53288 22.54871 22.59284 22.62519 22.63249 22.63983 22.66210 22.66376 22.68450 22.77173 31.49125 41.55921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.315526 -0.024342 -0.127937 -0.450148 0.455642 0.067106 -0.418602 -0.447380 -0.369333 -0.697706 -0.692495 -0.218154 -0.234919 -0.240263 -0.160100 0.179279 0.244560 0.242144 0.205534 0.286584 0.234720 0.232161 0.256934 0.202833 0.230614 0.220381 0.217511 0.212715 0.221793 0.227507 0.228024 0.230865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.315526 -0.024342 0.051342 0.036556 0.455642 0.272640 0.102702 -0.215220 -0.112399 -0.043878 -0.040477 0.009353 -0.006895 -0.009399 -0.160100 0.00000 1.78374772e+00 1.23837403e+00 7.69617858e-01 1.72510881e+02 -7.35940945e+00 1.29483454e+02 6.30815826e-01 -1.01317621e+00 1.30353498e+02 -17.8446 -9.3434 -0.0003 0.0003 0.0006 3.4938 11.0272 34.6545 52.6866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6891 34.6406 52.5795 56.6474 60.2750 92.8095 147.9091 173.6043 181.9966 198.8491 223.2227 229.0223 271.8080 327.5246 357.2206 374.7894 404.0256 413.6171 448.0250 487.1925 525.9187 581.3901 615.4172 620.9077 708.3729 733.8368 772.0244 805.0867 817.9943 859.0269 879.1100 916.2273 925.3707 937.1493 944.3728 953.4317 981.5238 989.8706 999.4927 1024.4265 1033.3923 1036.2798 1073.7085 1087.5321 1109.4760 1147.1543 1169.2331 1172.6912 1182.6053 1185.0538 1212.6051 1246.0766 1276.5361 1293.5420 1303.5893 1329.3887 1333.6402 1344.7038 1353.1098 1378.6353 1387.6407 1392.4769 1441.7297 1450.4122 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