Gaussian 09 GINC-KIMIK2034 CBGUSER 000225875 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:15,11,9,7,6,12,16,4,10,5,17,8,14,13,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,14.3/rA:38OONCCCCC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6;s8;s7;s8;s1s10;s2s13;s9;s12s14;s1s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5237.inp" -scrdir="/scratch/" chk=000225875.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 000225875 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 17 17 13 17 14 17 4 5 7 6 18 19 8 20 21 9 22 23 11 24 25 10 12 15 26 27 13 28 29 30 31 16 32 14 16 33 34 35 36 37 38 1.3904 1.4649 1.3915 1.4647 1.5004 1.5011 1.5022 1.5382 1.1104 1.1133 1.5111 1.1124 1.1188 1.5336 1.1087 1.1075 1.5291 1.1144 1.1108 1.4206 1.3964 1.5271 1.1076 1.1079 1.3744 1.0899 1.0957 1.0991 1.0946 1.4147 1.0889 1.4267 1.3757 1.0957 1.0959 1.0963 1.0853 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 14 4 4 5 3 3 3 6 6 18 3 3 3 8 8 20 4 4 4 9 9 22 3 3 3 11 11 24 5 5 10 6 6 6 15 15 26 8 8 13 7 7 7 29 29 30 8 8 16 1 1 10 2 2 13 9 9 9 33 33 34 12 12 14 1 1 1 2 2 37 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 5 7 7 6 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 10 12 12 15 26 27 26 27 27 13 28 28 29 30 31 30 31 31 16 32 32 10 14 14 13 16 16 33 34 35 34 35 35 14 36 36 2 37 38 37 38 38 106.0523 105.9269 110.6459 111.6001 110.7879 109.3006 113.0309 108.3333 110.5067 109.14 106.4116 110.8298 112.7943 107.9951 110.8925 107.9164 106.1428 111.2089 109.3461 110.2997 110.3838 110.1919 105.2436 109.9038 108.0746 112.8509 108.9188 110.2996 106.6509 118.9937 119.6018 121.3803 111.5574 110.0423 109.9212 109.665 109.6014 105.8956 116.1655 120.7482 123.0773 112.149 110.7344 110.9898 106.9238 108.0092 107.8378 122.1293 120.0102 117.8605 127.9155 109.826 122.2585 109.9676 128.0741 121.9583 111.2246 111.6606 111.5592 107.458 107.4193 107.2878 116.1075 121.5589 122.3335 108.2271 107.8582 107.8591 107.8877 107.8857 116.8568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 17 17 13 13 13 17 17 14 14 14 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 12 12 5 5 10 10 6 6 6 26 26 26 27 27 27 8 8 28 28 8 8 32 32 1 1 10 10 2 2 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 17 17 17 14 14 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 10 14 2 37 38 13 16 1 37 38 6 18 19 6 18 19 8 20 21 8 20 21 11 24 25 11 24 25 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 15 26 27 15 26 27 15 26 27 29 30 31 29 30 31 29 30 31 13 28 13 28 16 32 16 32 33 34 35 33 34 35 33 34 35 1 14 1 14 14 36 14 36 2 16 2 16 12 36 12 36 179.8933 -0.0253 0.0207 -116.4568 116.4962 -0.0073 179.8956 -0.0082 116.4502 -116.4666 76.4504 -47.0678 -164.732 -159.6945 76.7874 -40.8768 -165.2123 69.7746 -47.2005 70.4672 -54.5459 -171.521 73.6911 -167.5653 -49.88 -162.534 -43.7904 73.8949 177.1151 54.9598 -60.3165 -57.8865 179.9582 64.6819 58.8001 -63.3552 -178.6316 43.0192 -138.7442 169.0993 -12.6641 -75.0405 103.1961 179.8176 57.861 -58.3901 -58.6305 179.4128 63.1617 57.1872 -64.7695 178.9794 -67.9038 51.4467 171.1858 173.8731 -66.7764 52.9627 57.1458 176.4963 -63.7646 178.1125 -2.9404 -0.0915 178.8556 -177.9479 1.9889 0.2454 -179.8178 179.6492 -60.3157 59.7319 -58.1766 61.8585 -178.0939 57.6723 177.7074 -62.245 179.973 -0.1176 1.0529 -179.0377 -0.1741 179.874 179.8878 -0.0641 0.0212 -179.8888 -179.9028 0.1872 -179.9284 0.0231 -0.0359 179.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9217 LenP2D= 29553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00111 0.00187 0.00268 0.00313 0.00335 0.00405 0.00482 0.00485 0.00940 0.01482 0.01594 0.01922 0.01943 0.02023 0.02035 0.02134 0.02180 0.02202 0.03458 0.03488 0.03723 0.04365 0.04579 0.04751 0.04798 0.05198 0.05300 0.05384 0.05485 0.05566 0.05614 0.06182 0.07619 0.07800 0.08240 0.08505 0.09096 0.09450 0.10117 0.11493 0.11780 0.12147 0.12217 0.12878 0.12894 0.13054 0.14627 0.15498 0.15843 0.15931 0.15982 0.15995 0.16025 0.16041 0.16130 0.18491 0.19245 0.19572 0.21399 0.21723 0.21972 0.22358 0.23133 0.23435 0.23548 0.24663 0.24859 0.25029 0.27633 0.28895 0.28953 0.29323 0.29920 0.30386 0.31748 0.31938 0.32092 0.32268 0.32384 0.32465 0.32660 0.32786 0.32839 0.32850 0.33001 0.33229 0.33364 0.33606 0.33908 0.33998 0.34109 0.34222 0.34281 0.34423 0.34502 0.34942 0.35092 0.35353 0.35428 0.37562 0.40304 0.41601 0.43728 0.44531 0.46444 0.48253 0.49731 RFO step: Lambda=-2.58900882D-09. 1 2 0.00057078 0.00000055 0.00000105 0.00000095 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 R33 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.68769 2.80734 2.68537 2.80965 2.80929 2.80325 2.81364 2.91728 2.11834 2.08929 2.88603 2.11684 2.09254 2.92133 2.09279 2.09577 2.91021 2.08915 2.11668 2.69580 2.67621 2.91772 2.09675 2.09664 2.63348 2.06539 2.08851 2.08621 2.08997 2.69048 2.07160 2.66886 2.63702 2.08919 2.09086 2.09052 2.06535 2.09204 2.08040 1.83272 1.82920 1.96179 1.98377 1.95669 1.97503 1.94428 1.88563 1.91052 1.88869 1.85476 1.97680 1.95514 1.87401 1.90204 1.89929 1.85143 1.96559 1.89135 1.92407 1.92132 1.90167 1.85674 1.97285 1.87116 1.94197 1.89349 1.91855 1.86116 2.08346 2.10176 2.09734 1.96698 1.90951 1.90780 1.91114 1.91062 1.85439 2.04644 2.09006 2.14648 1.95891 1.92065 1.92508 1.88490 1.87693 1.89557 2.12901 2.08090 2.07328 2.22652 1.92206 2.13409 1.92835 2.23199 2.12207 1.94643 1.93693 1.93646 1.88153 1.88227 1.87748 2.03736 2.12614 2.11965 1.87847 1.90287 1.90343 1.90237 1.90193 1.97251 3.02958 -0.14600 0.23589 -1.82520 2.29677 0.15003 -3.03386 -0.23701 1.82440 -2.29886 1.36724 -0.79423 -2.82517 -2.66989 1.45183 -0.57912 -2.77417 1.34898 -0.67695 1.24889 -0.91115 -2.93708 1.28812 -2.90935 -0.88053 -2.74640 -0.66070 1.36812 -3.12802 1.02541 -1.00009 -0.94816 -3.07792 1.17976 1.06615 -1.06361 -3.08911 0.67231 -2.50740 2.86114 -0.31857 -1.41046 1.69302 -3.13252 1.02009 -1.00383 -1.01979 3.13282 1.10890 1.01011 -1.12047 3.13880 -1.08113 1.01846 3.10953 3.12925 -1.05435 1.03673 1.10028 -3.08332 -0.99224 3.09184 -0.07086 -0.01174 3.10875 -3.09288 0.04901 0.01029 -3.13100 3.13532 -1.04976 1.03660 -1.01821 1.07989 -3.11694 1.00822 3.10633 -1.09050 3.10848 0.00463 -0.01126 -3.11512 -0.00112 -3.13364 3.14017 0.00766 -0.00280 -3.10520 3.10694 0.00454 -3.10130 0.03126 -0.00623 3.12633 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00012 0.00012 0.00012 0.00016 0.00016 0.00016 -0.00003 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 0.00009 0.00009 0.00011 0.00012 0.00012 0.00014 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00011 -0.00013 -0.00010 -0.00012 -0.00011 -0.00013 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00015 0.00013 0.00014 0.00013 0.00012 0.00013 0.00014 0.00012 0.00013 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00004 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00016 0.00015 0.00018 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00008 -0.00006 -0.00006 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00004 -0.00032 0.00006 0.00007 0.00009 0.00005 0.00007 -0.00003 0.00029 -0.00034 -0.00002 0.00035 0.00033 -0.00003 -0.00005 2.68774 2.80730 2.68542 2.80961 2.80930 2.80325 2.81365 2.91729 2.11833 2.08929 2.88603 2.11685 2.09254 2.92133 2.09278 2.09576 2.91022 2.08915 2.11668 2.69581 2.67621 2.91772 2.09675 2.09664 2.63347 2.06539 2.08850 2.08620 2.08997 2.69049 2.07160 2.66888 2.63700 2.08919 2.09086 2.09052 2.06535 2.09209 2.08033 1.83253 1.82900 1.96178 1.98377 1.95670 1.97505 1.94428 1.88562 1.91052 1.88868 1.85475 1.97680 1.95513 1.87401 1.90204 1.89929 1.85144 1.96559 1.89136 1.92407 1.92132 1.90166 1.85675 1.97284 1.87118 1.94198 1.89349 1.91854 1.86116 2.08347 2.10175 2.09734 1.96699 1.90950 1.90780 1.91114 1.91062 1.85439 2.04643 2.09006 2.14649 1.95891 1.92066 1.92507 1.88491 1.87693 1.89556 2.12901 2.08089 2.07328 2.22658 1.92200 2.13409 1.92829 2.23203 2.12207 1.94643 1.93692 1.93646 1.88153 1.88227 1.87748 2.03736 2.12614 2.11966 1.87834 1.90289 1.90347 1.90238 1.90196 1.97253 3.02852 -0.14739 0.23816 -1.82288 2.29903 0.15147 -3.03277 -0.23930 1.82207 -2.30113 1.36731 -0.79417 -2.82511 -2.66981 1.45189 -0.57904 -2.77428 1.34887 -0.67707 1.24877 -0.91126 -2.93720 1.28820 -2.90928 -0.88045 -2.74634 -0.66062 1.36821 -3.12805 1.02536 -1.00014 -0.94818 -3.07795 1.17973 1.06611 -1.06366 -3.08916 0.67245 -2.50723 2.86128 -0.31840 -1.41031 1.69319 -3.13258 1.02003 -1.00388 -1.01984 3.13278 1.10886 1.01007 -1.12051 3.13877 -1.08110 1.01850 3.10957 3.12926 -1.05433 1.03674 1.10030 -3.08329 -0.99221 3.09186 -0.07086 -0.01174 3.10873 -3.09296 0.04895 0.01024 -3.13104 3.13533 -1.04976 1.03660 -1.01821 1.07989 -3.11693 1.00822 3.10632 -1.09050 3.10815 0.00467 -0.01158 -3.11506 -0.00105 -3.13355 3.14023 0.00773 -0.00282 -3.10491 3.10660 0.00452 -3.10095 0.03158 -0.00626 3.12627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004115 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.295257e-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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 17 17 13 17 14 17 4 5 7 6 18 19 8 20 21 9 22 23 11 24 25 10 12 15 26 27 13 28 29 30 31 16 32 14 16 33 34 35 36 37 38 1.4223 1.4856 1.421 1.4868 1.4866 1.4834 1.4889 1.5438 1.121 1.1056 1.5272 1.1202 1.1073 1.5459 1.1075 1.109 1.54 1.1055 1.1201 1.4266 1.4162 1.544 1.1096 1.1095 1.3936 1.093 1.1052 1.104 1.106 1.4237 1.0962 1.4123 1.3955 1.1056 1.1064 1.1063 1.0929 1.1071 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 14 4 4 5 3 3 3 6 6 18 3 3 3 8 8 20 4 4 4 9 9 22 3 3 3 11 11 24 5 5 10 6 6 6 15 15 26 8 8 13 7 7 7 29 29 30 8 8 16 1 1 10 2 2 13 9 9 9 33 33 34 12 12 14 1 1 1 2 2 37 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 5 7 7 6 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 10 12 12 15 26 27 26 27 27 13 28 28 29 30 31 30 31 31 16 32 32 10 14 14 13 16 16 33 34 35 34 35 35 14 36 36 2 37 38 37 38 38 105.0073 104.8053 112.4023 113.6617 112.11 113.1609 111.3992 108.0386 109.4647 108.2141 106.27 113.2621 112.0214 107.3731 108.9788 108.8211 106.0793 112.6202 108.3665 110.2413 110.0834 108.9574 106.3835 113.0359 107.2097 111.2669 108.489 109.9246 106.6367 119.3734 120.4218 120.1687 112.6996 109.4066 109.3089 109.5004 109.4705 106.2486 117.2521 119.7517 122.9845 112.2373 110.0452 110.2989 107.9968 107.54 108.6082 121.9832 119.2266 118.7902 127.5704 110.1262 122.2743 110.4864 127.8835 121.5856 111.5221 110.9777 110.9509 107.8038 107.8462 107.5717 116.7323 121.8188 121.4467 107.6287 109.0265 109.0584 108.9975 108.9728 113.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 17 17 13 13 13 17 17 14 14 14 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 12 12 5 5 10 10 6 6 6 26 26 26 27 27 27 8 8 28 28 8 8 32 32 1 1 10 10 2 2 13 1 1 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 13 13 17 17 17 14 14 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 10 14 2 37 38 13 16 1 37 38 6 18 19 6 18 19 8 20 21 8 20 21 11 24 25 11 24 25 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 15 26 27 15 26 27 15 26 27 29 30 31 29 30 31 29 30 31 13 28 13 28 16 32 16 32 33 34 35 33 34 35 33 34 35 1 14 1 14 14 36 14 36 2 16 2 16 12 36 12 173.5821 -8.3649 13.5156 -104.5764 131.5954 8.5962 -173.8276 -13.5799 104.5307 -131.7151 78.337 -45.5058 -161.8706 -152.9735 83.1837 -33.1811 -158.9484 77.2908 -38.7867 71.5559 -52.2049 -168.2824 73.8041 -166.6937 -50.4507 -157.3574 -37.8552 78.3878 -179.2221 58.7515 -57.301 -54.3255 -176.352 67.5956 61.086 -60.9404 -176.9929 38.5203 -143.6634 163.9312 -18.2525 -80.8135 97.0028 -179.4804 58.4466 -57.5153 -58.4296 179.4974 63.5355 57.8748 -64.1981 179.84 -61.9441 58.3534 178.1632 179.2928 -60.4096 59.4002 63.0414 -176.6611 -56.8513 177.1493 -4.0601 -0.6726 178.118 -177.2091 2.808 0.5898 -179.3931 179.6407 -60.1468 59.3927 -58.3392 61.8733 -178.5873 57.7668 177.9793 -62.4812 178.1029 0.2651 -0.6454 -178.4831 -0.0643 -179.5443 179.9187 0.4386 -0.1602 -177.9146 178.0147 0.2603 -177.6913 1.7908 -0.3569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:15,11,9,7,6,12,16,4,10,5,17,8,14,13,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,14.3/rA:38OONCCCCC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6;s8;s7;s8;s1s10;s2s13;s9;s12s14;s1s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373517 0.000000 5.252667 6.330585 0.000000 6.582474 7.760111 1.500414 0.000000 5.003265 5.647882 1.501092 2.468354 0.000000 6.641141 8.051353 2.478539 1.538249 3.093107 0.000000 5.586777 6.449604 1.502232 2.483432 2.471966 3.798054 0.000000 3.711988 4.138095 2.479901 3.793756 1.511105 4.281015 3.042012 0.000000 8.133741 9.575858 3.846594 2.534753 4.472540 1.533591 4.983704 5.762858 0.000000 2.484178 3.612150 2.904303 4.249141 2.526362 4.472507 3.497275 1.420580 6.004549 0.000000 5.958188 7.164831 2.481705 3.085153 3.796946 4.233372 1.529095 4.241202 5.250223 4.261603 0.000000 4.127873 3.708871 3.671772 4.932516 2.513551 5.524991 3.916246 1.396380 6.946806 2.456377 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5.884806 4.312179 2.173337 7.170086 3.451979 5.730540 1.096244 3.872649 3.394751 8.144950 2.175347 5.680293 5.032710 5.978591 2.377829 3.262371 6.309313 5.384804 3.677576 4.494118 7.048317 7.791923 4.348178 6.488304 5.896444 6.164175 0.000000 9.715605 11.301911 6.037382 4.768810 6.566489 3.536659 7.201538 7.736006 2.204220 7.836056 7.407166 8.921404 9.087115 10.110181 1.105553 10.072398 11.028641 4.904447 4.925102 7.074812 5.847193 3.829624 3.811230 8.098825 7.399898 2.530738 2.526642 7.112788 6.730861 7.516716 8.415015 9.081762 0.000000 8.405628 9.866658 5.268138 4.278231 5.487212 2.840610 6.635409 6.493737 2.198018 6.580629 7.077054 7.614443 7.750984 8.706277 1.106435 8.681551 9.626562 4.469969 4.799768 6.092130 4.606948 3.178446 2.607832 7.363971 6.971382 2.545736 3.107607 5.964684 6.643278 7.068627 8.153052 7.827072 1.787307 0.000000 8.281489 10.069016 5.263295 4.268398 5.905780 2.834219 6.459576 6.843417 2.197545 6.657823 6.503676 8.137525 7.828155 8.977555 1.106258 9.151231 9.632256 4.791369 4.434689 6.651034 5.263145 2.624778 3.150169 7.273582 6.911631 3.107651 2.548745 5.812807 5.926145 6.380064 7.561609 8.500243 1.787646 1.785233 0.000000 4.498192 2.844719 5.891853 7.192425 4.759058 7.764395 6.020831 3.478424 9.186964 3.980230 7.150217 2.205079 3.446603 2.175580 9.983700 1.092938 4.219239 7.321544 7.977596 4.751286 5.229220 7.924917 7.202289 5.110702 6.451590 9.235324 9.823824 5.072780 8.085577 7.010285 7.457321 2.528146 11.004425 9.591210 10.154602 0.000000 2.122459 2.123154 7.145106 8.367988 6.589925 8.285054 7.591599 5.188583 9.746939 4.210802 8.028391 5.176206 2.934519 2.930918 10.013971 4.212008 1.107058 9.029324 9.021630 7.336873 6.758078 7.859016 7.755915 6.900587 8.542419 10.264577 10.352211 4.719238 8.848159 7.264455 8.537341 6.186596 11.110707 9.621442 9.705667 4.698237 0.000000 2.118252 2.118226 7.239906 8.589536 6.905475 8.757149 7.330962 5.471329 10.273673 4.447860 7.557476 5.456503 3.125185 3.122419 10.727781 4.448593 1.100898 9.307323 9.073821 7.593184 7.339631 8.267988 8.426644 6.527526 8.283928 10.831159 10.720250 4.923807 8.476055 6.761544 7.853890 6.477968 11.831025 10.501497 10.376880 4.906333 1.841359 0.000000 0.7498662 0.1930018 0.1830186 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9190 LenP2D= 29401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.22D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.907451308422 -749.996071474884 -0.088620166461 -750.205083019505 -0.209011544621 -750.207926187381 -0.002843167877 -750.242066322829 -0.034140135447 -750.242815978644 -0.000749655815 -750.242875464543 -0.000059485899 -750.242889983281 -0.000014518738 -750.242793928011 0.000096055270 -750.242793547488 0.000000380523 -750.242794193497 -0.000000646008 -750.242794204801 -0.000000011305 -750.242794214417 -0.000000009616 -750.242794214840 -0.000000000423 -750.242794214863 -0.000000000023 -750.242794214870 -0.000000000007 -750.242794215 16 7.470058807972e+02 -4.145239911486e+03 1.449104180392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39263037e-01 1.25616690e-01 -2.09130558e-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 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003545446 -0.000668181 0.016455880 0.016047906 -0.000665801 -0.005431545 -0.004368212 0.004446250 -0.017981854 0.009210032 0.000095086 0.013861484 -0.007343395 -0.005793694 0.010194499 -0.002588027 0.003838235 -0.000614667 0.008004216 -0.006154894 0.007356414 -0.009665688 0.000756621 -0.002148973 -0.000989297 -0.000687780 -0.000640050 -0.007589509 -0.000210309 0.000209611 0.001208603 0.001898764 0.002829724 0.003928038 0.000138230 -0.008062302 0.009342716 0.000226879 -0.016427137 -0.013310357 0.000168967 0.010997066 -0.005318348 -0.002239685 0.001241156 0.000455141 -0.000097956 -0.007460371 0.004711710 -0.000554425 0.004676964 0.000412496 -0.000832505 -0.005423465 0.002371837 -0.004896671 -0.001329026 0.000443289 0.002274580 -0.002490677 0.000612224 0.007419364 -0.000707374 -0.000968381 0.002626866 -0.000930979 -0.002367015 -0.000849783 -0.001334480 -0.005443202 -0.001784420 0.000921888 -0.002608549 -0.000317999 -0.004237259 0.000305324 -0.000215914 -0.001411178 0.000564086 0.001058909 0.000685487 -0.001595326 0.000593433 0.000331340 -0.005829542 0.002001314 0.000018358 0.002801830 -0.002637317 0.001436674 0.001579113 0.007247397 -0.001410642 -0.003200856 0.000707540 -0.003903544 -0.006823907 -0.001631756 0.000338832 0.003226838 -0.004883009 -0.003486408 0.002368690 0.000978212 0.006019197 0.004136602 0.000028833 -0.003003633 0.005926048 -0.000167088 0.005448783 0.005898318 -0.001216290 0.005412209 0.017981854 0.005352751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.250268010801 -750.250292886137 -0.000024875336 -750.250292954278 -0.000000068141 -750.250293096658 -0.000000142380 -750.250293181904 -0.000000085246 -750.250293186787 -0.000000004883 -750.250293187164 -0.000000000377 -750.250293187202 -0.000000000037 -750.250293187208 -0.000000000007 -750.250293187 9 7.464679053009e+02 -4.120947072332e+03 1.437271649210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85925 0.95419 0.91003 0.98561 1.31734 1.10100 0.19887 0.46169 0.34863 1.13242 0.85925 0.95397 0.90999 1.09384 1.32754 0.98303 0.33912 0.46972 0.19630 1.15940 0.83088 0.82740 0.77408 0.92454 0.91298 1.16886 0.09617 0.06305 0.37133 1.17435 0.81418 0.73155 0.63467 0.79235 0.91377 0.91910 0.05500 0.12709 0.17353 1.17431 0.81410 0.72764 0.69621 0.86897 0.89593 0.87879 0.09445 0.17235 0.18970 1.17431 0.81421 0.72714 0.60326 0.86787 0.88221 0.90407 0.08831 0.11148 0.18506 1.17435 0.81424 0.73318 0.61980 0.93965 0.78791 0.89588 0.18508 0.03590 0.13478 1.17440 0.81399 0.75491 0.39845 0.89994 0.77418 0.90507 -0.14493 0.22964 -0.31437 1.17430 0.81430 0.72372 0.60836 0.86590 0.88278 0.90178 0.10749 0.10944 0.15276 1.17430 0.81401 0.74423 0.57137 0.91236 0.79140 0.93663 0.10870 0.22810 0.20320 1.17426 0.81434 0.72711 0.67871 0.91744 0.90229 0.88492 0.22479 0.19220 0.16498 1.17437 0.81410 0.74667 0.56433 0.90038 0.78340 0.93269 0.10059 0.26015 0.18792 1.17439 0.81390 0.77078 0.32306 0.95473 0.85066 0.75581 -0.07676 0.21571 0.00744 1.17438 0.81395 0.77116 0.32823 0.75207 0.85461 0.95600 0.02404 0.21024 -0.04088 1.17426 0.81436 0.72503 0.68506 0.91465 0.88209 0.90241 0.22254 0.16770 0.20641 1.17433 0.81415 0.74646 0.53651 0.92871 0.79580 0.90819 0.09490 0.24948 0.07955 1.17462 0.81399 0.77665 0.61780 0.75467 1.00239 0.73580 0.06755 0.20043 0.06106 0.51277 0.31023 0.51726 0.28583 0.51230 0.28548 0.51419 0.26399 0.51196 0.28070 0.51517 0.29687 0.51560 0.25769 0.51286 0.30187 0.51380 0.29450 0.51400 0.29393 0.50610 0.20698 0.51280 0.28049 0.50924 0.25978 0.50947 0.28116 0.51564 0.24800 0.51135 0.27340 0.51086 0.27896 0.51078 0.27660 0.51155 0.24069 0.51449 0.25637 0.51506 0.24646 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 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269034 -0.265177 -0.128685 -0.335586 -0.512448 -0.357911 -0.320774 0.508710 -0.340846 -0.484307 -0.681036 -0.464591 0.210262 0.156195 -0.694511 -0.328067 -0.204970 0.176998 0.196915 0.202219 0.221825 0.207336 0.187961 0.226710 0.185279 0.191695 0.192068 0.286921 0.206707 0.230986 0.209373 0.236358 0.215257 0.210179 0.212617 0.247754 0.229141 0.238481 0.00000 -3.59138065e-01 -1.98240248e-02 -2.35377456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9128 -0.0504 -0.5983 1.0926 -97.6531 -103.1106 -99.6627 -2.7994 5.4651 -1.2598 2.4890 -2.9685 0.4795 -2.7994 5.4651 -1.2598 76.4535 -3.9622 -10.5567 24.2315 -10.0625 36.2658 43.7312 -5.6088 5.6101 -8.0391 -6290.9327 -1184.2724 -900.2537 -33.2185 214.9387 -3.2900 77.1847 1.8201 82.2042 -1255.3118 -1103.5833 -366.9929 8.0834 33.6505 -10.8853 0 -750.2502932 4.268E-9 3.112E-6 1.8505461,-2.2070132,0.3564671,-2.0812992,4.0632003,-0.9366509 C01 [X(C14H21N1O2)] -0.3591381 -0.019824 -0.2353775 @ 0.000009239 0.000013358 -0.000006585 -0.000004212 0.000014615 0.000002935 0.000000134 -0.000000434 0.000000676 -0.000002398 -0.000003154 -0.000001589 0.000001346 -0.000001393 -0.000001398 0.000000335 -0.000001387 0.000003016 0.000000486 0.000002474 -0.000003476 -0.000002099 0.000001470 -0.000000615 0.000000332 -0.000000795 0.000002430 0.000003820 -0.000001376 0.000002354 -0.000001076 0.000000466 -0.000000090 -0.000001558 -0.000002356 -0.000002436 -0.000000654 -0.000003368 -0.000011542 -0.000009331 -0.000003808 0.000001135 0.000000096 -0.000001295 0.000003978 0.000002852 -0.000000464 0.000001354 -0.000000778 -0.000004439 0.000001091 -0.000000457 -0.000001068 0.000001264 -0.000000336 -0.000001518 -0.000000650 -0.000001695 -0.000000800 -0.000000520 0.000000480 -0.000001193 0.000002067 0.000000502 0.000000278 0.000001111 -0.000001124 0.000000717 0.000002253 -0.000001209 0.000000373 -0.000002109 -0.000000780 -0.000000937 -0.000000978 0.000000313 -0.000001558 0.000002799 0.000000295 -0.000001145 0.000001754 0.000000886 -0.000000149 -0.000000682 0.000001291 0.000000331 -0.000002259 -0.000000310 0.000002171 -0.000002156 -0.000001411 -0.000001136 -0.000002708 -0.000000573 -0.000002037 0.000000296 0.000002137 -0.000000478 0.000003880 0.000000625 0.000000815 0.000004151 0.000001093 0.000000390 0.000001774 -0.000002121 -0.000000435 -0.000000571 0.000003908 0.000001079 0.000001359 0.000001952 -0.000001814 -0.000001310 214.1552999999999 AuxInfo=1/0/N:15,11,9,7,6,12,16,4,10,5,17,8,14,13,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,14.3/rA:38OONCCCCC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6;s8;s7;s8;s1s10;s2s13;s9;s12s14;s1s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000225875 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:15,11,9,7,6,12,16,4,10,5,17,8,14,13,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,14.3/rA:38OONCCCCC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6;s8;s7;s8;s1s10;s2s13;s9;s12s14;s1s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9609.inp" -scrdir="/scratch/" chk=000225875-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 000225875 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000273 0.000060 0.072700 0.027941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339806e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.9572331840 212 492 212 64 64 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 38 38 38 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 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:15,11,9,7,6,12,16,4,10,5,17,8,14,13,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,14.3/rA:38OONCCCCC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6;s8;s7;s8;s1s10;s2s13;s9;s12s14;s1s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399034 0.000000 5.331161 6.445450 0.000000 6.597483 7.827342 1.486611 0.000000 5.072090 5.732745 1.483417 2.468081 0.000000 6.660766 8.114278 2.529524 1.543758 3.190520 0.000000 5.661198 6.621951 1.488915 2.490691 2.465770 3.816561 0.000000 3.772045 4.207427 2.514438 3.807380 1.527221 4.347255 3.106971 0.000000 8.167496 9.638470 3.901264 2.570760 4.550222 1.545904 5.022300 5.821792 0.000000 2.526249 3.652113 2.943389 4.243582 2.550437 4.508943 3.525975 1.426555 6.050511 0.000000 5.950900 7.267352 2.526465 3.164221 3.809766 4.274376 1.540019 4.279253 5.349308 4.247240 0.000000 4.183860 3.766175 3.746991 4.996655 2.555064 5.619889 4.070813 1.416190 7.027815 2.463984 5.339815 0.000000 1.422263 2.327817 4.303377 5.634801 3.810125 5.856318 4.683900 2.407857 7.391155 1.393580 5.290188 2.776461 0.000000 2.323735 1.421039 5.124639 6.497378 4.328239 6.852217 5.376815 2.801925 8.370534 2.457344 6.185046 2.400356 1.412300 0.000000 8.612260 10.205306 5.101446 3.949914 5.607715 2.572140 6.339350 6.704901 1.543991 6.750385 6.590465 7.918084 7.988653 9.026413 0.000000 3.646874 2.530214 4.939044 6.267909 3.877457 6.790552 5.154534 2.483660 8.249591 2.887356 6.238560 1.423741 2.450790 1.395451 9.032011 0.000000 1.485579 1.486803 6.575971 7.891991 6.104942 7.990354 6.840214 4.658175 9.500781 3.672447 7.233180 4.643810 2.307382 2.304284 9.923350 3.673069 0.000000 7.359860 8.334231 2.163945 1.120976 2.649562 2.189310 2.971049 4.155468 2.775573 4.892964 3.896448 5.129805 6.264918 6.948165 4.227265 6.500992 8.563312 0.000000 7.124525 8.485259 2.109570 1.105605 3.385142 2.161603 2.540314 4.614873 2.803557 4.912665 2.713510 5.816005 6.272283 7.202174 4.230142 7.044307 8.475839 1.781403 0.000000 5.912215 6.228456 2.168285 2.905216 1.120185 3.874223 2.701104 2.167942 5.032351 3.451515 4.213096 2.638437 4.568549 4.811625 6.209955 4.057493 6.810932 2.668964 3.749688 0.000000 5.417186 6.152249 2.099441 2.531562 1.107327 2.743894 3.393016 2.156326 4.011651 2.984286 4.611829 3.109687 4.219223 4.776941 4.886511 4.368090 6.443911 2.626194 3.607297 1.779914 0.000000 6.168341 7.884217 2.760432 2.164958 3.620261 1.107455 3.942010 4.489508 2.189074 4.298725 4.072797 5.863024 5.571710 6.726710 2.814249 6.887874 7.570202 3.094323 2.478967 4.487500 3.307636 0.000000 6.335405 7.630997 2.779422 2.190391 2.902061 1.109032 4.234981 3.947760 2.175708 4.183793 4.942930 5.126427 5.467843 6.368575 2.792880 6.262599 7.565883 2.579928 3.087865 3.625461 2.126116 1.774619 0.000000 5.033783 5.734140 2.100737 3.404224 2.519853 4.613239 1.105532 2.620451 5.936701 3.061488 2.161871 3.354908 4.008035 4.530496 7.179872 4.288227 6.076592 3.822811 3.612624 2.701576 3.592717 4.686816 4.838221 0.000000 6.677749 7.423088 2.163632 2.709754 2.901831 4.221112 1.120098 3.776362 5.201301 4.467420 2.191338 4.520292 5.612269 6.141290 6.643600 5.703433 7.783469 2.788419 2.662549 2.709926 3.785408 4.569810 4.673180 1.784902 0.000000 8.746905 10.000540 4.185136 2.803001 4.613655 2.181921 5.265658 6.010140 1.109550 6.477478 5.811977 7.074776 7.833204 8.672738 2.181455 8.376057 10.013027 2.543542 3.152252 4.866753 4.027579 3.101661 2.532742 6.165338 5.239696 0.000000 8.637466 10.208027 4.186363 2.794099 5.108821 2.180614 5.050064 6.392245 1.109494 6.564144 5.108807 7.639479 7.918033 8.952182 2.181026 8.867359 10.027602 3.074439 2.570866 5.552805 4.767219 2.542763 3.091899 6.064720 5.165432 1.775101 0.000000 2.863573 4.516426 2.632865 3.763451 2.745891 3.855316 3.350553 2.185646 5.383582 1.092955 3.775716 3.450730 2.189755 3.460875 6.024640 3.979978 4.238020 4.603190 4.318395 3.795914 3.060619 3.439494 3.691417 3.180743 4.391952 5.961322 5.819065 0.000000 6.769008 8.224185 2.839286 2.925995 4.276739 3.943567 2.209374 5.009405 4.759801 4.995990 1.105190 6.157638 6.139011 7.110467 6.016124 7.151928 8.118926 3.667516 2.138383 4.675904 4.902224 3.746135 4.804041 3.101873 2.579573 5.261206 4.331488 4.376412 0.000000 5.150930 6.710070 2.777956 3.578845 3.992967 4.374014 2.180801 4.169616 5.571283 3.773184 1.103971 5.311775 4.698084 5.742544 6.626971 6.036795 6.487848 4.489588 3.263257 4.625981 4.727296 3.920497 4.965686 2.499876 3.107346 6.187967 5.400068 3.163038 1.787214 0.000000 6.469318 7.614681 3.475066 4.141240 4.612136 5.344270 2.185534 4.954369 6.355925 4.966019 1.105965 5.829533 5.851202 6.615306 7.639397 6.634089 7.650524 4.731373 3.624088 4.847129 5.516626 5.171750 6.010823 2.498078 2.511014 6.757409 6.040580 4.626098 1.783631 1.794746 0.000000 5.279012 4.684735 4.052283 5.138852 2.749037 5.884805 4.312179 2.173337 7.170086 3.451979 5.730539 1.096243 3.872649 3.394751 8.144950 2.175347 5.680293 5.032710 5.978591 2.377828 3.262372 6.309313 5.384803 3.677575 4.494117 7.048317 7.791923 4.348177 6.488304 5.896443 6.164174 0.000000 9.715605 11.301911 6.037382 4.768811 6.566489 3.536660 7.201538 7.736005 2.204221 7.836057 7.407166 8.921404 9.087115 10.110182 1.105553 10.072398 11.028641 4.904447 4.925102 7.074812 5.847193 3.829624 3.811230 8.098825 7.399898 2.530738 2.526642 7.112788 6.730861 7.516716 8.415014 9.081762 0.000000 8.405629 9.866658 5.268139 4.278232 5.487212 2.840611 6.635410 6.493737 2.198019 6.580629 7.077054 7.614444 7.750984 8.706278 1.106435 8.681551 9.626562 4.469970 4.799768 6.092130 4.606948 3.178446 2.607832 7.363972 6.971382 2.545737 3.107608 5.964685 6.643277 7.068627 8.153051 7.827072 1.787306 0.000000 8.281489 10.069016 5.263295 4.268398 5.905780 2.834219 6.459576 6.843416 2.197546 6.657823 6.503676 8.137525 7.828155 8.977555 1.106258 9.151231 9.632256 4.791369 4.434690 6.651033 5.263144 2.624778 3.150169 7.273582 6.911631 3.107651 2.548745 5.812807 5.926144 6.380064 7.561609 8.500243 1.787646 1.785232 0.000000 4.498192 2.844720 5.891853 7.192425 4.759058 7.764395 6.020831 3.478424 9.186964 3.980230 7.150217 2.205079 3.446603 2.175579 9.983699 1.092938 4.219239 7.321544 7.977596 4.751286 5.229221 7.924918 7.202289 5.110702 6.451590 9.235324 9.823824 5.072779 8.085578 7.010284 7.457321 2.528146 11.004425 9.591210 10.154602 0.000000 2.122459 2.123154 7.145106 8.367987 6.589925 8.285053 7.591598 5.188583 9.746939 4.210801 8.028391 5.176207 2.934519 2.930918 10.013970 4.212009 1.107058 9.029324 9.021630 7.336873 6.758078 7.859016 7.755915 6.900587 8.542419 10.264577 10.352210 4.719237 8.848159 7.264455 8.537340 6.186596 11.110707 9.621442 9.705667 4.698238 0.000000 2.118252 2.118226 7.239906 8.589536 6.905475 8.757148 7.330962 5.471329 10.273673 4.447860 7.557476 5.456502 3.125185 3.122419 10.727780 4.448593 1.100898 9.307323 9.073821 7.593183 7.339631 8.267988 8.426643 6.527525 8.283927 10.831159 10.720250 4.923807 8.476055 6.761544 7.853889 6.477968 11.831025 10.501497 10.376880 4.906333 1.841359 0.000000 C14H21NO2 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 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:15,11,9,7,6,12,16,4,10,5,17,8,14,13,3,2,1/CRV:6.3,7.3,9.3,12.3,13.3,14.3/rA:38OONCCCCC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6;s8;s7;s8;s1s10;s2s13;s9;s12s14;s1s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7498663 0.1930018 0.1830186 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= 10440 NPrTT= 52423 LenC2= 9190 LenP2D= 29401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.22D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.934603797470 -750.018464753361 -0.083860955891 -750.216384248414 -0.197919495054 -750.222634411075 -0.006250162661 -750.249504901260 -0.026870490185 -750.250342813752 -0.000837912492 -750.250401026681 -0.000058212929 -750.250412674544 -0.000011647863 -750.250345141597 0.000067532947 -750.250344734286 0.000000407311 -750.250345501364 -0.000000767078 -750.250345534176 -0.000000032812 -750.250345544632 -0.000000010457 -750.250345545089 -0.000000000457 -750.250345545149 -0.000000000060 -750.250345545137 0.000000000012 -750.250345545 16 7.464676008018e+02 -4.120946284944e+03 1.437271105413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737157. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.02D+02 8.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.17D+02 2.37D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 5.68D-01 6.50D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 3.86D-04 1.73D-03. 60 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 3.64D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.65D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 8.14D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.527 -9.329 136.125 6.099 -16.090 149.083 337.637 -22.403 216.413 9.586 -55.450 284.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2517.200S Sat Dec 9 08:54:09 2017 -18.80565 -18.80500 -13.98424 -10.01323 -9.96383 -9.96351 -9.92082 -9.91257 -9.91216 -9.91141 -9.91133 -9.90370 -9.90333 -9.88976 -9.88477 -9.87950 -9.87803 -1.02258 -0.93876 -0.83391 -0.78183 -0.71331 -0.70114 -0.68253 -0.67002 -0.64608 -0.61929 -0.59004 -0.56290 -0.55861 -0.54323 -0.51636 -0.50315 -0.46414 -0.45955 -0.45593 -0.44354 -0.42180 -0.41515 -0.40591 -0.39417 -0.39005 -0.38161 -0.36956 -0.36388 -0.35707 -0.34957 -0.34519 -0.32969 -0.32466 -0.31888 -0.31795 -0.31148 -0.30674 -0.30230 -0.30052 -0.29171 -0.28717 -0.27782 -0.27481 -0.26329 -0.21532 -0.17930 -0.15962 -0.03515 -0.02513 0.03186 0.05675 0.07293 0.08449 0.08541 0.08911 0.09986 0.10394 0.10701 0.11750 0.11954 0.12432 0.12891 0.13766 0.14673 0.15514 0.15737 0.15944 0.16239 0.17177 0.17457 0.17751 0.18073 0.18172 0.19185 0.19233 0.19540 0.20236 0.20720 0.21179 0.21735 0.22165 0.22902 0.23944 0.24506 0.24942 0.25078 0.25725 0.26804 0.27129 0.27630 0.28586 0.29082 0.30612 0.30773 0.31232 0.31770 0.32734 0.33476 0.33556 0.34732 0.34820 0.35714 0.36259 0.37913 0.38411 0.39579 0.39891 0.40168 0.40360 0.41605 0.41983 0.42480 0.43038 0.44312 0.45221 0.45931 0.47355 0.49178 0.49892 0.50386 0.50740 0.53039 0.54675 0.56904 0.57776 0.60825 0.62296 0.63511 0.65341 0.67905 0.72061 0.74623 0.75823 0.77689 0.79421 0.81105 0.82850 0.84350 0.85093 0.85980 0.88088 0.90566 0.92133 0.93458 0.95197 0.96048 0.97036 0.97998 0.98632 1.00507 1.02356 1.03007 1.04196 1.06247 1.06885 1.08142 1.08616 1.08976 1.09991 1.10579 1.11474 1.12235 1.14771 1.16894 1.18756 1.19548 1.21137 1.21773 1.23595 1.27496 1.34563 1.38337 1.40879 1.44746 1.47670 1.56178 1.74504 1.75948 22.30279 22.46091 22.49942 22.53217 22.54748 22.57062 22.60029 22.62169 22.64237 22.65375 22.67045 22.68715 22.72161 22.78501 31.55683 41.53358 41.54857 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 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269073 -0.265147 -0.128662 -0.335562 -0.512479 -0.358077 -0.320734 0.508793 -0.340847 -0.484305 -0.680985 -0.464643 0.210310 0.156132 -0.694444 -0.328107 -0.204959 0.177016 0.196894 0.202204 0.221836 0.207357 0.187996 0.226703 0.185284 0.191702 0.192067 0.286956 0.206688 0.230974 0.209364 0.236385 0.215238 0.210161 0.212608 0.247741 0.229139 0.238476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.269073 -0.265147 -0.128662 0.038347 -0.088439 0.037276 0.091253 0.508793 0.042922 -0.197350 -0.033958 -0.228259 0.210310 0.156132 -0.056438 -0.080366 0.262656 0.00000 -3.60061305e-01 8.78555255e-02 -2.17731508e-01 2.12526912e+02 -9.32855760e+00 1.36124567e+02 6.09916335e+00 -1.60897890e+01 1.49083360e+02 -5.9413 -0.0005 -0.0004 -0.0001 3.0936 6.8283 23.7531 29.3996 47.2346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5411 29.3976 47.2140 50.8753 60.4122 87.0673 103.1924 117.3397 133.7709 159.5661 214.0777 224.0038 228.5255 233.3065 269.7071 299.9117 325.3983 329.4820 402.8920 417.9026 423.8389 450.2468 490.2275 544.7846 586.2342 606.0667 676.0365 717.6064 731.6925 749.6739 777.2361 782.1228 793.0674 799.6549 812.6937 839.1433 895.2624 901.8390 915.2501 926.0511 931.0894 950.0135 975.7505 1000.7629 1018.9130 1054.1074 1059.9082 1072.2696 1075.4645 1084.8616 1103.2828 1120.2394 1125.4654 1129.4834 1163.9664 1170.8132 1193.9288 1228.7446 1240.7183 1247.0887 1264.0542 1271.8265 1282.4614 1287.8568 1295.0654 1342.8097 1352.8830 1363.6934 1366.5640 1374.1247 1386.6669 1392.7724 1406.4351 1438.3787 1460.7095 1463.7636 1466.6880 1471.5327 1473.6444 1477.2947 1478.3306 1481.4740 1485.4038 1487.2248 1489.8349 1611.1072 1629.2567 2843.1535 2847.2820 2861.6037 2961.6426 2972.5943 2974.2518 2982.9469 2993.1566 3003.7206 3006.8589 3026.5498 3030.2622 3047.9861 3069.6956 3072.2273 3075.1059 3089.8688 3103.7674 3131.3185 3173.8876 3178.3425 4.4111 4.4564 3.2203 1.6240 2.7718 2.2975 2.3370 2.2361 3.5490 2.8696 1.8248 3.1363 1.4529 2.3723 2.3806 2.3092 4.8434 2.6793 3.9656 3.2494 2.9981 3.1930 3.2260 4.7661 4.7188 5.4174 9.0156 4.8333 1.0764 4.4811 4.4119 3.0658 1.1837 1.1834 1.5107 8.5476 1.5658 1.5951 2.3488 1.5945 1.3560 2.0391 5.1206 1.7801 3.1251 3.1949 2.5549 1.4982 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