Gaussian 09 GINC-KIMIK2068 CBGUSER 000189371 EM64L-G09RevD.01 17-Oct-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,6,7,8,18,16,14,17,13,12,5,10,11,15,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s1s13;s14;s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4537.inp" -scrdir="/scratch/" chk=000189371.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189371 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 16 14 14 12 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 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 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 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 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 15 18 5 9 10 10 12 5 6 7 8 20 21 22 23 24 25 26 27 28 29 30 11 12 31 13 14 32 15 33 16 34 17 17 35 36 19 37 38 39 40 41 1.3717 1.4653 1.4702 1.4066 1.4059 1.3559 1.3896 1.5661 1.541 1.5354 1.5333 1.1132 1.1153 1.0949 1.0964 1.0942 1.0936 1.0961 1.0972 1.096 1.0948 1.0978 1.4631 1.4051 1.0778 1.3951 1.4101 1.0757 1.4108 1.0883 1.3935 1.0867 1.4011 1.3999 1.0907 1.0831 1.5156 1.1034 1.1032 1.0956 1.0992 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 15 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 11 2 2 3 9 9 13 3 3 9 11 11 15 11 11 16 1 1 13 14 14 17 15 15 16 1 1 1 19 19 37 18 18 18 39 39 40 1 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 10 10 12 6 7 8 7 8 8 4 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 3 31 31 13 14 14 9 32 32 15 33 33 16 34 34 13 17 17 17 35 35 16 36 36 19 37 38 37 38 38 39 40 41 40 41 41 118.3509 126.8996 126.0762 106.8976 106.5167 106.7251 110.4185 110.187 109.5575 109.7574 110.1337 113.8835 108.6681 109.0501 109.5083 108.9508 106.5209 111.9403 110.8152 112.1266 106.8026 107.922 106.9518 112.1905 111.1012 111.6647 107.2275 107.8157 106.5571 112.0749 111.5116 111.6852 107.4616 106.7551 107.0571 125.1347 105.8958 128.953 110.5266 123.7591 125.7098 119.3211 120.3349 120.3323 110.1583 121.8218 128.0162 118.6415 121.7142 119.6437 119.8192 119.789 120.3706 112.687 125.4726 121.8392 121.1397 119.7003 119.1597 118.2259 121.8567 119.916 103.0235 108.4024 108.337 112.8697 112.9115 110.8266 111.4615 111.3024 111.2197 108.1634 108.1087 106.3745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 18 18 15 15 15 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 11 11 33 33 11 11 34 34 1 1 13 13 14 14 35 35 1 1 1 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 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 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 17 19 37 38 4 20 21 4 20 21 11 12 11 12 3 31 3 31 2 31 9 32 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 3 32 3 32 15 33 15 33 16 34 16 34 1 17 1 17 17 35 17 35 16 36 16 36 15 36 15 36 39 40 41 39 40 41 39 40 41 178.5272 -1.8686 -178.9363 -59.1116 61.2208 -92.674 144.9752 29.24 82.6921 -39.6587 -155.394 -4.8314 176.5352 179.0817 0.4482 -176.8497 3.8817 -0.7213 -179.9899 0.6861 179.9373 -0.3935 -179.75 178.8479 -59.2646 56.879 -62.1503 59.7373 175.8809 59.7335 -178.3789 -62.2353 -60.9011 179.9852 60.5592 179.5386 60.4249 -59.0011 58.492 -60.6217 179.9523 -55.2418 -175.2584 65.9281 62.0242 -57.9924 -176.8059 -177.157 62.8263 -55.9872 55.3479 175.8714 -64.3908 -61.9009 58.6226 178.3604 177.4003 -62.0762 57.6616 120.7254 -60.5111 -60.9648 117.7988 -0.0432 179.2627 -178.6061 0.6998 179.0026 -0.7221 0.239 -179.4857 -179.0235 -0.6912 -0.2726 178.0598 179.7655 0.1449 -0.504 179.8754 -0.0807 179.6924 -178.4032 1.3699 179.9446 0.3673 -0.4852 179.9375 0.4501 -179.9641 -179.3242 0.2616 179.7207 -59.428 58.9962 63.0265 -176.1222 -57.698 -63.6428 57.2085 175.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11241 LenP2D= 36052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.33D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00254 0.00278 0.00326 0.00505 0.00559 0.00806 0.00844 0.01397 0.01725 0.01824 0.01889 0.01960 0.02004 0.02029 0.02034 0.02059 0.02070 0.02083 0.02110 0.02121 0.02155 0.03142 0.04530 0.04674 0.04721 0.04972 0.05336 0.05362 0.05405 0.05462 0.05491 0.05503 0.05563 0.05569 0.05618 0.05771 0.05861 0.06055 0.09984 0.10910 0.13168 0.13450 0.14342 0.14725 0.15474 0.15598 0.15947 0.15988 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16025 0.16103 0.16172 0.16187 0.21702 0.22037 0.22625 0.23159 0.23331 0.23800 0.24411 0.24668 0.25100 0.25802 0.25957 0.28287 0.28424 0.29014 0.29154 0.30259 0.31020 0.32241 0.32408 0.33227 0.33321 0.33739 0.33787 0.33964 0.34006 0.34088 0.34109 0.34158 0.34190 0.34265 0.34306 0.34373 0.34548 0.34896 0.34991 0.35201 0.35517 0.35634 0.36234 0.36563 0.36986 0.37771 0.39537 0.40788 0.41521 0.41987 0.43182 0.45026 0.45160 0.46049 0.46339 0.49514 0.50517 0.52651 RFO step: Lambda=-1.05789850D-07. 1 2 0.00063608 0.00000024 0.00000021 0.00000015 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 R40 R41 R42 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 A72 A73 A74 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 D95 D96 D97 D98 D99 D100 2.65082 2.79042 2.79180 2.67764 2.63637 2.54756 2.64571 2.95899 2.93480 2.92866 2.92783 2.09218 2.08362 2.09105 2.08859 2.09215 2.09275 2.08952 2.08704 2.08949 2.08996 2.08783 2.78965 2.65308 2.05480 2.67421 2.69675 2.05595 2.67606 2.06802 2.66107 2.06995 2.67946 2.67335 2.07087 2.06665 2.88403 2.09686 2.09722 2.08855 2.08493 2.08490 2.05846 2.23338 2.18193 1.86103 1.83041 1.85387 1.94123 1.92991 1.90814 1.91439 1.91528 2.02072 1.88072 1.88696 1.90072 1.89013 1.88015 1.94264 1.92477 1.94510 1.88132 1.88772 1.87987 1.94422 1.92117 1.94749 1.87984 1.89073 1.87784 1.94528 1.92209 1.94387 1.88650 1.88171 1.88212 2.19486 1.83186 2.25514 1.95967 2.13786 2.18562 2.07988 2.12844 2.07378 1.94174 2.11779 2.22225 2.10743 2.10499 2.07070 2.09524 2.09424 2.09211 2.00894 2.17296 2.10124 2.11636 2.08711 2.07956 2.07222 2.12038 2.09056 1.86322 1.90967 1.91030 1.94298 1.94184 1.89544 1.92188 1.93096 1.93139 1.89434 1.89410 1.89017 -3.13712 -0.00629 3.12829 -1.05032 1.02474 -1.62215 2.52876 0.50113 1.37684 -0.75543 -2.78306 -0.17873 3.01401 3.08464 -0.00581 -3.02529 0.12437 -0.00091 -3.13443 0.00722 3.14048 -0.01110 -3.09982 3.07671 -1.08486 0.95513 -1.13188 0.98973 3.02972 1.00077 3.12238 -1.12082 -1.06942 3.12656 1.03958 3.11756 1.03035 -1.05663 1.01669 -1.07052 3.12568 -0.99414 -3.07814 1.12145 1.04762 -1.03638 -3.11998 -3.13524 1.06395 -1.01965 0.99330 3.08695 -1.10900 -1.04557 1.04808 3.13532 3.14109 -1.04844 1.03879 2.35003 -0.84212 -0.85535 2.23569 0.01058 3.09539 -3.07744 0.00737 3.09502 -0.05972 0.00239 3.13083 -3.10211 -0.02131 -0.01091 3.06990 3.14117 0.00986 0.01247 -3.11883 0.00735 3.12971 -3.07353 0.04883 3.13951 0.00697 -0.01339 3.13726 0.00484 3.13753 -3.11760 0.01509 3.13935 -1.04975 1.04529 1.05623 -3.13287 -1.03783 -1.06060 1.03348 3.12853 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 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-0.00029 -0.00032 0.00045 0.00040 -0.00025 -0.00031 -0.00104 0.00012 -0.00046 0.00070 -0.00006 -0.00028 0.00000 -0.00022 0.00015 -0.00001 0.00009 -0.00006 -0.00007 -0.00010 0.00015 0.00012 -0.00009 -0.00003 0.00007 0.00013 0.00007 -0.00006 0.00010 -0.00003 0.00000 0.00012 -0.00007 0.00006 -0.00023 -0.00022 -0.00020 -0.00025 -0.00024 -0.00022 -0.00022 -0.00021 -0.00019 -0.00003 0.00016 -0.00005 -0.00011 0.00004 -0.00006 0.00005 -0.00007 0.00006 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00009 -0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00006 -0.00005 -0.00012 0.00006 -0.00013 0.00008 0.00002 0.00006 -0.00023 0.00006 0.00011 0.00003 -0.00003 -0.00021 -0.00013 0.00022 -0.00008 0.00007 0.00015 -0.00005 0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00007 0.00005 -0.00006 0.00000 0.00002 0.00006 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00004 -0.00006 -0.00008 0.00015 0.00008 -0.00008 0.00000 0.00000 0.00016 -0.00010 0.00008 -0.00006 -0.00002 -0.00004 -0.00003 0.00007 0.00009 0.00000 -0.00009 0.00001 0.00004 -0.00005 0.00004 -0.00005 0.00001 0.00012 -0.00005 -0.00008 0.00003 0.00006 -0.00009 -0.00006 -0.00001 -0.00006 0.00002 0.00001 0.00009 0.00007 0.00009 -0.00045 -0.00037 -0.00056 0.00041 0.00076 0.00053 0.00046 0.00081 0.00059 -0.00005 0.00057 -0.00007 0.00054 0.00023 -0.00078 0.00027 -0.00074 -0.00096 0.00008 0.00132 0.00016 0.00041 0.00003 0.00021 0.00045 0.00007 0.00025 0.00030 -0.00008 0.00010 -0.00055 -0.00058 -0.00060 -0.00038 -0.00041 -0.00042 -0.00043 -0.00046 -0.00047 -0.00092 -0.00092 -0.00098 -0.00091 -0.00090 -0.00097 -0.00083 -0.00082 -0.00089 0.00010 0.00008 0.00006 -0.00003 -0.00005 -0.00007 -0.00016 -0.00018 -0.00021 0.00044 0.00050 -0.00033 -0.00027 -0.00116 0.00009 -0.00052 0.00073 -0.00002 -0.00020 -0.00007 -0.00026 0.00009 0.00002 0.00015 0.00008 -0.00005 -0.00006 0.00014 0.00012 -0.00009 0.00000 -0.00002 0.00007 0.00010 -0.00007 0.00012 -0.00005 -0.00005 0.00012 -0.00014 0.00003 -0.00018 -0.00020 -0.00013 -0.00022 -0.00023 -0.00016 -0.00016 -0.00018 -0.00011 2.65078 2.79058 2.79175 2.67753 2.63641 2.54749 2.64575 2.95893 2.93486 2.92871 2.92786 2.09215 2.08360 2.09104 2.08857 2.09215 2.09277 2.08948 2.08705 2.08949 2.08995 2.08783 2.78968 2.65308 2.05482 2.67412 2.69672 2.05593 2.67603 2.06805 2.66108 2.06996 2.67945 2.67329 2.07083 2.06668 2.88407 2.09686 2.09721 2.08860 2.08487 2.08485 2.05834 2.23344 2.18180 1.86111 1.83044 1.85393 1.94100 1.92997 1.90825 1.91442 1.91525 2.02051 1.88059 1.88718 1.90064 1.89020 1.88031 1.94259 1.92479 1.94507 1.88136 1.88773 1.87989 1.94415 1.92121 1.94743 1.87984 1.89075 1.87790 1.94529 1.92204 1.94389 1.88651 1.88173 1.88211 2.19489 1.83183 2.25511 1.95961 2.13778 2.18577 2.07996 2.12837 2.07378 1.94174 2.11795 2.22215 2.10751 2.10492 2.07068 2.09521 2.09420 2.09217 2.00903 2.17296 2.10115 2.11637 2.08715 2.07951 2.07226 2.12033 2.09057 1.86334 1.90962 1.91022 1.94301 1.94190 1.89534 1.92183 1.93095 1.93133 1.89436 1.89411 1.89026 -3.13705 -0.00620 3.12784 -1.05069 1.02418 -1.62174 2.52952 0.50166 1.37730 -0.75462 -2.78248 -0.17877 3.01458 3.08457 -0.00527 -3.02507 0.12359 -0.00063 -3.13516 0.00626 3.14056 -0.00978 -3.09966 3.07712 -1.08483 0.95533 -1.13143 0.98980 3.02997 1.00107 3.12230 -1.12072 -1.06997 3.12598 1.03898 3.11718 1.02994 -1.05706 1.01626 -1.07098 3.12521 -0.99506 -3.07906 1.12046 1.04671 -1.03728 -3.12095 -3.13606 1.06313 -1.02054 0.99340 3.08704 -1.10894 -1.04560 1.04803 3.13525 3.14092 -1.04863 1.03859 2.35047 -0.84162 -0.85568 2.23542 0.00942 3.09548 -3.07797 0.00810 3.09501 -0.05992 0.00232 3.13057 -3.10203 -0.02129 -0.01076 3.06998 3.14112 0.00980 0.01261 -3.11871 0.00726 3.12971 -3.07354 0.04890 3.13961 0.00690 -0.01327 3.13721 0.00479 3.13765 -3.11774 0.01513 3.13917 -1.04995 1.04517 1.05601 -3.13311 -1.03799 -1.06076 1.03330 3.12842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000015 0.002679 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 15 18 5 9 10 10 12 5 6 7 8 20 21 22 23 24 25 26 27 28 29 30 11 12 31 13 14 32 15 33 16 34 17 17 35 36 19 37 38 39 40 41 1.4028 1.4766 1.4774 1.4169 1.3951 1.3481 1.4 1.5658 1.553 1.5498 1.5493 1.1071 1.1026 1.1065 1.1052 1.1071 1.1074 1.1057 1.1044 1.1057 1.106 1.1048 1.4762 1.4039 1.0874 1.4151 1.4271 1.088 1.4161 1.0943 1.4082 1.0954 1.4179 1.4147 1.0959 1.0936 1.5262 1.1096 1.1098 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 15 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 11 2 2 3 9 9 13 3 3 9 11 11 15 11 11 16 1 1 13 14 14 17 15 15 16 1 1 1 19 19 37 18 18 18 39 39 40 1 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 10 10 12 6 7 8 7 8 8 4 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 3 31 31 13 14 14 9 32 32 15 33 33 16 34 34 13 17 17 17 35 35 16 36 36 19 37 38 37 38 38 39 40 41 40 41 41 117.941 127.9632 125.0155 106.629 104.8748 106.219 111.2241 110.5755 109.3286 109.6865 109.7376 115.7786 107.7574 108.1146 108.9031 108.2966 107.7249 111.3052 110.2814 111.4459 107.7917 108.1586 107.7086 111.3954 110.0748 111.5828 107.7069 108.3307 107.5923 111.4566 110.1279 111.3754 108.0887 107.8141 107.8374 125.7561 104.9578 129.2103 112.2808 122.4904 125.227 119.1684 121.9508 118.8189 111.2536 121.3407 127.3256 120.7467 120.6068 118.6423 120.0487 119.9908 119.8689 115.1035 124.5015 120.3921 121.2585 119.5826 119.1499 118.7292 121.4887 119.7801 106.7544 109.4161 109.4521 111.3248 111.2592 108.6006 110.1158 110.636 110.6604 108.538 108.524 108.2988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 18 18 15 15 15 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 11 11 33 33 11 11 34 34 1 1 13 13 14 14 35 35 1 1 1 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 15 15 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 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 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 13 17 19 37 38 4 20 21 4 20 21 11 12 11 12 3 31 3 31 2 31 9 32 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 3 32 3 32 15 33 15 33 16 34 16 34 1 17 1 17 17 35 17 35 16 36 16 36 15 36 15 36 39 40 41 39 40 41 39 40 -179.7436 -0.3605 179.2379 -60.1789 58.7132 -92.9426 144.8872 28.7125 78.8871 -43.283 -159.4578 -10.2402 172.6902 176.7369 -0.3327 -173.3366 7.1258 -0.0519 -179.5894 0.4137 179.9362 -0.6358 -177.6067 176.2825 -62.158 54.7247 -64.852 56.7074 173.5901 57.3398 178.8992 -64.2181 -61.2731 179.1386 59.5633 178.6229 59.0346 -60.5407 58.252 -61.3364 179.0883 -56.96 -176.3646 64.2541 60.0244 -59.3801 -178.7615 -179.6358 60.9596 -58.4217 56.9119 176.8694 -63.5408 -59.9068 60.0507 179.6405 179.9711 -60.0714 59.5184 134.6468 -48.2498 -49.008 128.0954 0.6063 177.3528 -176.3244 0.422 177.3317 -3.4217 0.1368 179.3834 -177.738 -1.2209 -0.6248 175.8924 179.9757 0.5651 0.7146 -178.696 0.4212 179.3189 -176.1002 2.7975 179.8805 0.3994 -0.7672 179.7518 0.277 179.7672 -178.6253 0.8648 179.8714 -60.1464 59.8909 60.5173 -179.5005 -59.4631 -60.768 59.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,16,14,17,13,12,5,10,11,15,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s1s13;s14;s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.865084 0.000000 6.687851 2.269795 0.000000 6.243765 2.545336 4.486192 0.000000 6.202968 1.470247 3.685721 1.566085 0.000000 7.037381 3.838979 5.917325 1.541020 2.493272 0.000000 7.287873 3.056832 4.371338 1.535363 2.547097 2.513195 0.000000 4.964934 3.027674 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9.504151 10.335963 10.623279 9.799068 9.400816 6.552225 7.412151 6.863380 10.252545 7.400463 4.704472 7.869448 6.927905 4.653738 3.105544 2.532385 1.792797 0.000000 2.661058 8.547192 8.836798 9.296677 9.134383 10.130854 10.279045 8.015324 7.272207 9.347561 6.234961 7.509210 4.875057 6.788419 4.001105 6.185889 4.825979 2.175909 1.103280 10.181736 8.693811 9.665791 10.477455 11.074963 11.217745 10.614456 9.940453 7.367913 8.402169 7.517809 10.390148 6.973675 4.710747 7.866707 6.940589 4.670285 2.535214 3.105321 1.792626 1.788534 0.000000 0.5957438 0.1927689 0.1764484 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= 229 229 229 229 230 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11121 LenP2D= 35471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.154835730382 -806.252672066626 -0.097836336244 -806.468518306566 -0.215846239940 -805.986791588940 0.481726717625 -806.473677135105 -0.486885546165 -806.527930759979 -0.054253624874 -806.528403625325 -0.000472865346 -806.528441744247 -0.000038118923 -806.528452480915 -0.000010736668 -806.528580920138 -0.000128439223 -806.528581319454 -0.000000399316 -806.528581275478 0.000000043976 -806.528581449173 -0.000000173696 -806.528581465856 -0.000000016682 -806.528581466369 -0.000000000513 -806.528581466440 -0.000000000071 -806.528581466442 -0.000000000002 -806.528581466 17 8.030651255526e+02 -4.742889533554e+03 1.699582959388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13068585e+00 1.17477258e+00 -1.65051668e+00 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 8 7 7 6 6 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 1 0.009009785 0.004779982 0.007870103 -0.007176817 -0.004217887 0.001572420 -0.014232041 0.002695862 0.003053453 -0.002336798 -0.003498632 -0.005356555 0.000484899 0.001889593 -0.006655218 0.000910940 0.002296517 0.000256764 0.000913982 0.000916980 0.005378843 0.003941817 -0.001211281 0.003315573 -0.002973635 -0.004935195 0.007651071 0.020112098 -0.009652154 0.001314958 -0.010611512 -0.000435326 0.003138981 -0.005297942 0.011677281 -0.008993226 0.003419924 -0.003719994 -0.004847606 -0.003405172 -0.000859217 -0.005085212 -0.007676731 0.000617909 0.009484899 -0.000246909 -0.003175711 -0.011571018 0.003681910 0.000186327 -0.001834028 -0.004317226 0.001924658 0.008514721 0.007726226 0.002523130 0.002840424 0.002566084 0.000717015 0.003313538 -0.003297635 0.001116337 0.006268840 0.005445216 -0.002962656 -0.004904414 0.000521108 0.005698522 0.002694311 -0.007659872 -0.002286724 -0.002881429 -0.007716441 -0.001939651 -0.004051997 0.001393536 0.006631471 -0.000021747 0.000822328 -0.003235493 0.003689394 0.003492900 -0.001415163 -0.004975944 -0.001218424 0.007617897 0.000900064 -0.000408925 -0.002394672 0.003850679 -0.005738819 0.002131965 -0.000916923 0.005154210 -0.005377962 0.003860333 0.000223285 0.001688331 0.002605458 -0.004357367 -0.002862810 -0.002338225 0.000280979 -0.001347973 -0.003377925 0.006535567 0.000725597 -0.003070565 0.004272709 -0.001204418 -0.003007888 0.003994108 0.001005542 -0.003873854 0.006144857 0.000757897 -0.002140561 -0.001981188 0.003006065 -0.001905259 -0.000395013 -0.003871962 0.000234769 0.020112098 0.004945847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.536412514590 -806.536427564243 -0.000015049653 -806.536427482423 0.000000081820 -806.536427626464 -0.000000144041 -806.536427641293 -0.000000014829 -806.536427644238 -0.000000002945 -806.536427644444 -0.000000000206 -806.536427644413 0.000000000032 -806.536427644 8 8.024414016189e+02 -4.697323075500e+03 1.677141690967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790964 -14.052756 -13.977015 -9.966915 -9.959259 -9.942062 -9.939841 -9.932512 -9.926254 -9.923836 -9.913131 -9.909359 -9.905181 -9.904393 -9.903383 -9.895811 -9.890314 -9.885343 -9.880603 -0.967190 -0.927834 -0.808502 -0.781688 -0.743951 -0.713283 -0.704228 -0.663672 -0.655597 -0.636017 -0.620555 -0.617044 -0.584610 -0.558394 -0.543424 -0.528348 -0.512029 -0.498987 -0.471910 -0.453998 -0.441598 -0.432190 -0.428169 -0.420708 -0.411630 -0.397830 -0.393189 -0.380019 -0.372874 -0.366157 -0.362863 -0.353323 -0.352591 -0.351578 -0.349075 -0.338905 -0.330339 -0.324150 -0.321299 -0.320829 -0.319284 -0.298560 -0.289679 -0.288210 -0.280965 -0.277728 -0.242913 -0.225748 -0.203544 -0.197782 -0.187630 -0.050698 -0.034466 -0.003624 0.029688 0.053791 0.068861 0.080150 0.086755 0.090948 0.095189 0.098381 0.105408 0.110355 0.114695 0.121822 0.126186 0.129235 0.138123 0.144923 0.145613 0.154089 0.157285 0.159192 0.159798 0.163595 0.164307 0.171437 0.174519 0.181154 0.181422 0.182229 0.187763 0.196822 0.212444 0.212926 0.215406 0.222555 0.226174 0.234473 0.251224 0.257482 0.260387 0.263946 0.266973 0.270481 0.274361 0.283867 0.289109 0.291128 0.299253 0.305077 0.306566 0.315013 0.317581 0.326333 0.338170 0.341094 0.348407 0.353087 0.357790 0.367355 0.371910 0.379600 0.384038 0.389098 0.395222 0.397721 0.399741 0.410787 0.417352 0.425789 0.432315 0.440993 0.445192 0.451438 0.472355 0.479958 0.483908 0.490663 0.505188 0.511539 0.519668 0.524651 0.535411 0.541019 0.561312 0.569490 0.584266 0.613296 0.626773 0.643542 0.653449 0.657503 0.667855 0.684669 0.725646 0.739019 0.751048 0.780680 0.806103 0.818278 0.826801 0.841644 0.857411 0.863123 0.902996 0.910237 0.932240 0.939629 0.941430 0.949261 0.966025 0.991299 1.005087 1.008946 1.027674 1.034644 1.048322 1.065950 1.066357 1.076054 1.082572 1.097024 1.106656 1.116157 1.126905 1.139689 1.145548 1.157413 1.179076 1.212987 1.236890 1.241677 1.248217 1.267775 1.275943 1.284357 1.301284 1.312520 1.365718 1.401630 1.488601 1.508685 1.526426 1.794796 22.304417 22.477406 22.484317 22.496584 22.513362 22.544259 22.609269 22.624042 22.630403 22.640706 22.641396 22.652165 22.675568 22.695089 22.720360 22.781139 31.499599 31.550272 41.564604 29.116077 22.045194 22.047631 15.956618 15.959593 15.957417 15.954747 15.954572 15.954718 15.961119 15.955605 15.954674 15.954445 15.954256 15.953091 15.956352 15.956551 15.956397 15.956335 2.524591 1.795751 1.903324 1.540551 1.485756 1.600975 1.582294 1.660895 1.700694 1.593740 1.371148 1.337689 1.517622 1.558874 1.509313 1.563247 1.551975 1.355069 1.403888 1.288737 1.338758 1.035296 1.290535 1.102481 1.118438 1.373838 1.240036 1.248667 1.201260 1.168218 1.230891 1.418618 1.221489 1.184655 1.244217 1.109384 1.165648 1.361108 1.066983 1.129147 1.447603 1.286581 1.280661 1.281689 2.064800 1.461155 1.274164 1.599505 1.895138 1.667879 1.360332 1.498480 1.528773 1.837247 1.747935 2.024849 1.108445 1.209339 1.146538 1.620481 1.476680 1.163331 1.176455 1.279093 1.199396 1.195447 1.142519 1.220813 1.210619 1.350802 1.262830 1.071273 1.000243 1.175238 1.222692 1.334149 1.051015 1.469402 1.143024 1.212660 1.468675 1.230510 1.328318 1.350410 1.486418 1.576296 1.393747 1.523953 1.477464 1.260830 1.562422 1.337503 1.616744 1.337130 1.369927 1.253344 1.274344 1.293211 1.235731 1.706405 1.372132 1.818055 1.575311 1.452901 1.936970 1.745825 1.614525 1.706531 1.545684 1.916557 1.622504 2.125128 1.509825 1.897091 1.259196 1.846389 1.810720 1.845459 1.923912 2.104215 1.951100 2.553213 2.047994 2.419411 1.865637 1.928133 2.462053 2.135188 2.018974 2.444341 2.098799 2.247207 2.314495 2.127137 2.285154 1.797480 2.071628 2.102511 2.491656 3.000798 2.333804 1.962825 2.169075 2.178781 2.512813 2.145866 2.167902 2.217600 2.183217 2.491808 2.667281 2.621884 2.693330 2.549614 2.783352 2.927846 2.786888 2.703590 2.920532 2.928596 3.033021 2.967868 3.035976 2.871357 2.951917 3.000860 2.808502 2.854805 2.665273 2.460855 2.737036 2.645229 2.799630 2.908771 2.712507 2.700726 2.713146 2.903677 2.759594 2.747232 2.703249 2.716914 2.785328 2.844853 2.777624 2.685392 2.691947 2.686642 2.935482 2.696157 3.071444 2.917952 3.106455 3.675184 3.846525 5.407867 57.408083 57.409325 57.406914 57.404588 57.404550 57.405270 57.402423 57.383836 57.400181 57.398862 57.397184 57.399360 57.374373 57.395241 57.396528 57.381657 80.070120 80.070426 105.841762 8.024414016189D+02 PT3232.600S 2017-10-17T16:39:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C 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 H -0.257066 -0.173990 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1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13234 0.85933 0.94531 0.90942 0.96998 1.28939 1.16760 0.15630 0.45776 0.38305 1.15925 0.83095 0.83064 0.72415 0.98352 1.05669 1.03022 0.06525 0.31478 0.18886 1.15986 0.83028 0.89225 0.76641 0.94488 0.91613 1.03417 0.02734 0.24760 0.26989 1.17442 0.81407 0.72994 0.45651 0.86354 0.83058 0.85676 -0.02557 0.00746 -0.01292 1.17433 0.81412 0.73056 0.68042 0.95897 0.84650 0.82751 0.22956 0.07287 0.10934 1.17427 0.81426 0.72433 0.70509 0.91695 0.90568 0.87705 0.22594 0.20839 0.15494 1.17426 0.81427 0.72359 0.70952 0.88135 0.91843 0.90492 0.16611 0.23437 0.19798 1.17425 0.81427 0.72320 0.71260 0.87502 0.91529 0.91608 0.13768 0.21033 0.22361 1.17430 0.81404 0.75473 0.35417 0.83030 0.86630 0.90215 -0.13018 0.14330 0.02925 1.17436 0.81425 0.77551 0.42941 0.92309 0.84680 0.81681 0.13172 0.19441 0.15487 1.17435 0.81391 0.75486 0.42203 0.90237 0.78999 0.91273 -0.14848 0.17845 -0.20457 1.17434 0.81414 0.75525 0.54505 0.86141 0.86667 0.88198 0.13153 0.24256 0.18764 1.17432 0.81396 0.74533 0.59561 0.89757 0.79971 0.93648 0.12176 0.23479 0.23935 1.17435 0.81403 0.74659 0.55945 0.92477 0.79835 0.90053 0.16892 0.24906 0.08695 1.17447 0.81398 0.77640 0.30526 0.83274 0.80022 0.89670 -0.07914 0.18559 -0.06758 1.17441 0.81409 0.75308 0.53613 0.90825 0.76502 0.93092 -0.03458 0.23053 0.15129 1.17431 0.81414 0.74493 0.54491 0.93283 0.81196 0.89379 0.12428 0.26282 0.07767 1.17442 0.81421 0.74771 0.60833 0.72189 0.95928 0.89855 0.03103 0.17059 0.11752 1.17422 0.81433 0.72526 0.69082 0.89568 0.93093 0.89269 0.16793 0.22805 0.16475 0.51332 0.26578 0.51436 0.24598 0.51075 0.27477 0.51005 0.27093 0.51082 0.28087 0.51102 0.28843 0.51036 0.27105 0.51126 0.24311 0.51036 0.27103 0.51055 0.28080 0.51052 0.25551 0.51383 0.22327 0.51493 0.21956 0.51044 0.21963 0.51626 0.23971 0.51634 0.25975 0.51631 0.23471 0.51461 0.27626 0.51474 0.27887 0.50766 0.28551 0.50836 0.25934 0.50827 0.25805 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 39 40 41 O N N C C 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 H -0.270485 -0.184332 -0.088802 0.305206 -0.444166 -0.706902 -0.724809 -0.702325 0.261653 -0.261252 0.404351 -0.460550 -0.558879 -0.422991 0.361355 -0.229155 -0.381651 -0.243544 -0.684668 0.220892 0.239654 0.214477 0.219023 0.208308 0.200549 0.218591 0.245622 0.218617 0.208646 0.233969 0.262905 0.265511 0.269932 0.244027 0.223905 0.248986 0.209130 0.206385 0.206835 0.232301 0.233679 0.00000 9.59097544e-01 1.08858591e+00 -1.73592716e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4378 2.7669 -4.4123 5.7504 -94.8950 -119.0734 -119.6046 -7.6842 6.5209 5.4717 16.2960 -7.8824 -8.4136 -7.6842 6.5209 5.4717 63.6249 -55.1171 -48.9781 -7.7625 1.1701 -48.5987 17.7450 -21.5242 -10.2239 -15.8306 -5424.8291 -1571.3957 -1231.2490 352.1516 52.2488 336.1583 159.4046 89.1182 201.7786 -1359.9942 -1312.2202 -487.1560 101.1562 47.1469 71.9459 0 -806.5364276 9.758E-9 2.45E-5 12.1157076,-5.8603889,-6.2553188,-5.713029,4.8481494,4.0681005 C01 [X(C16H22N2O1)] 0.9590975 1.0885859 -1.7359272 @ -0.000027240 -0.000008650 0.000025023 0.000006346 0.000006991 0.000015960 -0.000048186 0.000081387 0.000003436 0.000009352 -0.000034012 -0.000018082 -0.000004077 -0.000031164 -0.000036651 0.000001675 0.000046322 -0.000034023 -0.000027237 0.000020339 0.000048097 0.000043984 0.000020233 0.000030358 0.000027865 0.000046113 0.000039095 -0.000028979 -0.000061212 0.000009564 0.000033560 -0.000003436 0.000022317 0.000034718 -0.000088086 -0.000056210 0.000004465 -0.000026674 -0.000075144 -0.000018428 0.000017309 0.000007505 -0.000021563 0.000004765 -0.000019821 0.000028341 0.000005561 0.000029316 -0.000034873 -0.000015714 0.000005413 0.000015785 0.000003924 0.000002457 -0.000003177 0.000019202 0.000071833 0.000000748 0.000000496 0.000022039 0.000005641 0.000010432 -0.000006160 -0.000010507 -0.000000134 0.000016648 -0.000003010 -0.000024084 -0.000002100 0.000013377 0.000002694 0.000004813 0.000009782 0.000003878 -0.000008723 0.000003040 -0.000033026 -0.000007680 0.000002734 -0.000004140 -0.000012349 -0.000011723 0.000005374 0.000005682 -0.000007069 -0.000024187 -0.000006608 -0.000007251 0.000005468 -0.000010326 0.000003620 0.000015989 -0.000008287 -0.000006081 0.000020616 -0.000025205 -0.000012614 0.000007535 0.000000661 -0.000001950 0.000009121 0.000006876 0.000007985 0.000014369 0.000016743 0.000004214 0.000007154 0.000002282 -0.000002148 0.000005721 -0.000004714 -0.000003420 -0.000009430 -0.000001551 0.000016001 -0.000001339 -0.000005557 0.000007914 -0.000026491 -0.000018799 -0.000001613 0.000010787 -0.000028132 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,16,14,17,13,12,5,10,11,15,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s1s13;s14;s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189371 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,6,7,8,18,16,14,17,13,12,5,10,11,15,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s1s13;s14;s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32572.inp" -scrdir="/scratch/" chk=000189371-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 000189371 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 16 14 14 12 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 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 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 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| 0.000168 0.000050 0.079886 0.026943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.545768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.2035743470 234 544 234 70 70 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 41 41 41 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 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,16,14,17,13,12,5,10,11,15,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s1s13;s14;s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.065570 0.000000 6.744001 2.278132 0.000000 6.772404 2.578079 4.480581 0.000000 6.532201 1.477358 3.688178 1.565830 0.000000 7.575483 3.864389 5.926378 1.553028 2.494424 0.000000 7.873265 3.145287 4.408856 1.549782 2.571120 2.531203 0.000000 5.603649 3.060903 4.720759 1.549342 2.560758 2.536436 2.534577 0.000000 4.868908 1.416949 2.314358 3.546624 2.601112 4.825479 4.277036 3.443207 0.000000 7.026225 1.395105 1.348111 3.380427 2.548368 4.742518 3.302533 3.971508 2.255100 0.000000 3.696103 2.575172 3.752591 4.035348 3.195497 5.035480 5.130961 3.606495 1.476220 3.687225 0.000000 5.412004 2.237348 1.400048 4.533531 3.681907 5.948913 4.875771 4.426732 1.403948 2.178662 2.602054 0.000000 2.378784 3.716117 4.502105 4.840569 4.349555 5.856278 5.885858 3.973098 2.493619 4.683107 1.415131 3.204746 0.000000 4.226437 3.208417 4.745587 4.404507 3.372770 5.025727 5.704021 4.234109 2.538773 4.454643 1.427061 3.742017 2.446640 0.000000 1.402752 4.953679 5.888980 5.795073 5.358702 6.563447 6.996871 4.836566 3.801125 6.026663 2.461101 4.567481 1.416112 2.827211 0.000000 3.756302 4.574373 6.067984 5.422623 4.590252 5.822293 6.831177 5.037618 3.820174 5.841015 2.456008 4.950092 2.814448 1.408177 2.437236 0.000000 2.496279 5.313419 6.569748 6.054434 5.467309 6.551865 7.422391 5.316088 4.332241 6.526442 2.856964 5.306024 2.459170 2.460017 1.417911 1.414676 0.000000 1.476628 7.379057 8.174327 7.931517 7.711335 8.552374 9.127125 6.753448 6.217758 8.414332 4.926609 6.827027 3.735924 5.149834 2.467640 4.314274 2.900988 0.000000 2.410163 8.444195 9.010232 8.935250 8.858646 9.628790 10.006826 7.625007 7.254559 9.367643 6.105197 7.687339 4.777551 6.529734 3.730642 5.802391 4.397771 1.526164 0.000000 7.572783 2.099051 4.019212 2.191076 1.107132 2.724583 2.775052 3.512136 3.391891 2.739377 4.104491 4.293826 5.354329 4.098787 6.352491 5.328163 6.350177 8.731433 9.917506 0.000000 6.041063 2.100299 4.364885 2.179811 1.102603 2.649362 3.507795 2.813054 2.745648 3.393257 2.812993 4.047125 3.999594 2.587004 4.781114 3.671290 4.655135 7.091335 8.343149 1.784591 0.000000 7.093926 4.127687 6.337041 2.210224 2.749009 1.106536 3.508140 2.782758 4.867645 5.229241 4.759032 6.138028 5.545657 4.507854 6.045381 5.098742 5.846896 7.937767 9.091477 3.107891 2.433726 0.000000 8.022426 4.735433 6.658228 2.196222 3.476466 1.105234 2.766111 2.791788 5.645297 5.515292 5.837463 6.707659 6.486016 5.929772 7.145988 6.632250 7.215248 8.958896 9.927874 3.737951 3.684814 1.786993 0.000000 8.477512 4.156246 6.163777 2.212441 2.736694 1.107116 2.796958 3.513561 5.300082 4.875542 5.647919 6.361111 6.630831 5.515419 7.381596 6.387968 7.277531 9.464011 10.598059 2.498719 2.981625 1.792682 1.786516 0.000000 8.755230 3.482631 4.682682 2.209171 2.811782 2.791228 1.107433 3.511806 4.796807 3.450148 5.740044 5.346577 6.661692 6.160570 7.783620 7.347248 8.094595 10.003585 10.954883 2.558269 3.787281 3.819576 3.124855 2.599925 0.000000 8.298710 4.165176 5.345573 2.191083 3.530671 2.765102 1.105724 2.783862 5.179106 4.334308 5.915886 5.770542 6.507271 6.512861 7.541553 7.532158 8.011456 9.504444 10.289255 3.775824 4.343228 3.781575 2.538920 3.134115 1.787149 0.000000 7.641855 2.888946 3.613347 2.209247 2.871917 3.508983 1.104417 2.785608 3.886778 2.705887 4.939007 4.198776 5.606988 5.742597 6.842083 6.940059 7.438470 8.984453 9.779799 3.184958 3.885353 4.380503 3.783760 3.823336 1.793170 1.783408 0.000000 4.879598 3.354686 5.186212 2.208248 2.798461 2.797072 3.510790 1.105708 3.452554 4.511240 3.155958 4.627478 3.437198 3.569315 4.053152 4.150030 4.379180 5.911028 6.887713 3.817721 2.602178 2.586488 3.159839 3.816536 4.381295 3.802354 3.810852 0.000000 6.149215 4.097353 5.601069 2.191552 3.524026 2.778141 2.777300 1.105959 4.500267 4.864305 4.633615 5.383539 4.814957 5.255714 5.561863 5.931746 6.082465 7.217370 7.952045 4.355916 3.799951 3.120615 2.576017 3.803430 3.800428 2.568026 3.123843 1.790283 0.000000 5.208893 2.780530 3.984561 2.206560 2.850460 3.511705 2.791318 1.104831 2.906617 3.494198 3.271693 3.643478 3.481808 4.235396 4.543936 5.128558 5.276088 6.495775 7.263983 3.845304 3.244724 3.808710 3.807186 4.382355 3.813999 3.146083 2.586435 1.786254 1.786721 0.000000 8.047379 2.181368 2.165832 3.498513 2.845027 4.720743 3.036734 4.391548 3.295693 1.087355 4.678269 3.236451 5.710647 5.318722 7.035726 6.711819 7.477524 9.426533 10.382532 2.669584 3.835753 5.374989 5.439111 4.653501 2.873846 4.059920 2.508466 5.068296 5.160582 4.060868 0.000000 5.154537 3.300058 2.174468 5.528416 4.715635 6.941327 5.884295 5.237756 2.237644 3.213367 3.009786 1.087965 3.237596 4.183451 4.495724 5.210454 5.360171 6.549893 7.293961 5.357082 4.973488 7.066874 7.672447 7.405440 6.401656 6.724101 5.152794 5.348636 6.149893 4.371844 4.231984 0.000000 2.554695 3.935354 4.283784 5.046537 4.742996 6.227449 5.863088 4.042377 2.714880 4.658539 2.185673 3.031765 1.094349 3.447081 2.165331 3.908498 3.439786 4.028858 4.758051 5.765811 4.621200 6.074474 6.753869 7.041301 6.715985 6.412333 5.418648 3.736450 4.770953 3.303485 5.685301 2.906960 0.000000 5.320015 3.039334 4.702427 4.325004 3.043936 4.824901 5.572038 4.539579 2.772595 4.229983 2.190677 3.948813 3.441236 1.095370 3.921072 2.172362 3.446859 6.220074 7.617235 3.505552 2.235786 4.349081 5.836699 5.101473 5.836192 6.467545 5.692657 4.007135 5.592387 4.647468 4.957486 4.537694 4.359153 0.000000 4.657003 5.291516 6.893526 6.010073 5.123689 6.178193 7.466219 5.788408 4.704718 6.568960 3.447311 5.856209 3.910213 2.169678 3.429020 1.095855 2.170825 4.971408 6.494641 5.711654 4.103538 5.344704 7.013768 6.633163 7.881492 8.171180 7.684502 4.869901 6.654721 6.015942 7.361621 6.153240 5.004284 2.495124 0.000000 2.792664 6.386997 7.656847 6.981772 6.456655 7.342144 8.390926 6.199766 5.425762 7.615609 3.950476 6.378473 3.458357 3.444343 2.196906 2.175808 1.093623 2.600220 4.116429 7.317294 5.584543 6.545745 7.950764 8.077474 9.069940 8.926206 8.456040 5.199406 6.877111 6.225717 8.557131 6.374307 4.351092 4.339522 2.491689 0.000000 2.121562 7.676880 8.420039 8.471837 8.062016 9.083786 9.709339 7.423389 6.462211 8.707248 5.125077 7.036531 4.074256 5.166978 2.757696 4.206869 2.855245 1.109613 2.189082 9.021909 7.377678 8.423142 9.589914 9.923123 10.517904 10.180269 9.561782 6.554953 7.994481 7.166764 9.742428 6.692719 4.503311 6.181816 4.731237 2.369491 0.000000 2.122161 7.488596 8.561907 7.723938 7.606223 8.157018 9.004727 6.549332 6.468057 8.633277 5.112743 7.263139 4.065780 5.151705 2.747964 4.185490 2.830814 1.109800 2.188400 8.616393 6.905561 7.454912 8.506003 9.083539 9.874739 9.318254 8.992894 5.613485 6.936148 6.469257 9.592565 7.137507 4.494380 6.185297 4.714022 2.339088 1.802356 0.000000 3.383628 9.428453 10.067695 9.848518 9.774135 10.442448 10.973796 8.545139 8.252436 10.397893 7.036803 8.731253 5.760900 7.320235 4.600955 6.443566 5.030609 2.170455 1.105214 10.820867 9.191070 9.835385 10.721490 11.411307 11.915419 11.234475 10.797348 7.749673 8.837859 8.257162 11.410846 8.337660 5.824554 8.389391 7.003981 4.529219 2.534689 2.535418 0.000000 2.662815 8.381140 8.973045 8.627236 8.738823 9.316210 9.623166 7.221323 7.278789 9.280932 6.225843 7.722235 4.869367 6.777008 3.995018 6.170927 4.811100 2.175613 1.103297 9.827850 8.300575 8.841797 9.504151 10.335963 10.623279 9.799068 9.400815 6.552225 7.412151 6.863380 10.252545 7.400463 4.704472 7.869447 6.927904 4.653738 3.105543 2.532385 1.792797 0.000000 2.661057 8.547192 8.836797 9.296677 9.134383 10.130854 10.279045 8.015324 7.272206 9.347560 6.234960 7.509210 4.875057 6.788418 4.001105 6.185889 4.825979 2.175909 1.103280 10.181736 8.693811 9.665791 10.477454 11.074963 11.217745 10.614455 9.940452 7.367913 8.402169 7.517808 10.390148 6.973675 4.710746 7.866707 6.940589 4.670285 2.535214 3.105322 1.792626 1.788534 0.000000 C16H22N2O 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 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,16,14,17,13,12,5,10,11,15,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s1s13;s14;s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5957438 0.1927689 0.1764484 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= 12561 NPrTT= 63300 LenC2= 11121 LenP2D= 35471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 228 228 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.180823147489 -806.271726468347 -0.090903320858 -806.480726136379 -0.208999668032 -806.474628997109 0.006097139270 -806.533450601484 -0.058821604375 -806.536003126925 -0.002552525441 -806.536232140647 -0.000229013722 -806.536316495158 -0.000084354510 -806.536320107242 -0.000003612085 -806.536387574590 -0.000067467348 -806.536387915672 -0.000000341082 -806.536387990779 -0.000000075107 -806.536388135273 -0.000000144494 -806.536388143758 -0.000000008485 -806.536388144755 -0.000000000998 -806.536388144872 -0.000000000116 -806.536388144885 -0.000000000014 -806.536388145 17 8.024415785594e+02 -4.697322947082e+03 1.677141406031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502068. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.14D+02 1.13D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 8.05D+01 1.57D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.48D-01 6.64D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.49D-04 9.13D-04. 68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.17D-08 8.18D-06. 5 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.09D-13 6.60D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.97D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 567 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.280 -20.305 165.276 -2.875 -19.900 158.944 416.773 -51.823 290.150 -10.189 -66.448 305.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3468.300S 2017-10-17T16:54:07.000+02:00 -18.79096 -14.05276 -13.97702 -9.96692 -9.95926 -9.94206 -9.93985 -9.93252 -9.92625 -9.92383 -9.91314 -9.90937 -9.90519 -9.90441 -9.90338 -9.89581 -9.89031 -9.88533 -9.88060 -0.96719 -0.92784 -0.80851 -0.78169 -0.74395 -0.71329 -0.70423 -0.66367 -0.65560 -0.63602 -0.62056 -0.61704 -0.58461 -0.55840 -0.54343 -0.52835 -0.51203 -0.49899 -0.47191 -0.45400 -0.44160 -0.43219 -0.42817 -0.42071 -0.41163 -0.39783 -0.39319 -0.38002 -0.37287 -0.36616 -0.36287 -0.35332 -0.35259 -0.35158 -0.34908 -0.33891 -0.33034 -0.32415 -0.32130 -0.32083 -0.31929 -0.29856 -0.28968 -0.28821 -0.28097 -0.27773 -0.24292 -0.22575 -0.20355 -0.19779 -0.18764 -0.05070 -0.03448 -0.00363 0.02968 0.05379 0.06886 0.08015 0.08676 0.09095 0.09519 0.09838 0.10540 0.11036 0.11468 0.12182 0.12619 0.12922 0.13811 0.14492 0.14561 0.15409 0.15729 0.15919 0.15980 0.16359 0.16431 0.17143 0.17451 0.18115 0.18142 0.18221 0.18776 0.19681 0.21242 0.21292 0.21540 0.22255 0.22617 0.23445 0.25121 0.25746 0.26038 0.26395 0.26697 0.27047 0.27436 0.28386 0.28911 0.29112 0.29924 0.30507 0.30653 0.31498 0.31757 0.32633 0.33817 0.34107 0.34839 0.35308 0.35779 0.36735 0.37190 0.37961 0.38403 0.38909 0.39519 0.39767 0.39969 0.41077 0.41733 0.42578 0.43231 0.44098 0.44519 0.45144 0.47232 0.47995 0.48390 0.49066 0.50519 0.51154 0.51967 0.52464 0.53542 0.54097 0.56131 0.56950 0.58427 0.61328 0.62677 0.64354 0.65343 0.65750 0.66785 0.68467 0.72564 0.73902 0.75106 0.78069 0.80612 0.81827 0.82678 0.84164 0.85741 0.86312 0.90299 0.91024 0.93225 0.93962 0.94143 0.94928 0.96603 0.99128 1.00508 1.00896 1.02766 1.03461 1.04832 1.06595 1.06634 1.07605 1.08258 1.09701 1.10665 1.11617 1.12690 1.13968 1.14553 1.15740 1.17902 1.21298 1.23687 1.24165 1.24821 1.26776 1.27594 1.28434 1.30126 1.31252 1.36571 1.40161 1.48858 1.50867 1.52642 1.79480 22.30441 22.47741 22.48431 22.49659 22.51336 22.54425 22.60927 22.62404 22.63040 22.64071 22.64140 22.65216 22.67557 22.69509 22.72036 22.78114 31.49959 31.55027 41.56461 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 39 40 41 O N N C C 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 H -0.270475 -0.184236 -0.088762 0.305373 -0.444445 -0.706948 -0.724763 -0.702239 0.261604 -0.261297 0.404530 -0.460548 -0.558868 -0.423157 0.361261 -0.229154 -0.381675 -0.243398 -0.684684 0.220929 0.239720 0.214483 0.219031 0.208314 0.200531 0.218586 0.245606 0.218572 0.208608 0.233937 0.262929 0.265520 0.269915 0.244059 0.223917 0.248979 0.209099 0.206330 0.206836 0.232301 0.233677 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 18 19 O N N C C C C C C C C C C C C C C C C -0.270475 -0.184236 -0.088762 0.305373 0.016205 -0.065120 -0.060040 -0.041122 0.261604 0.001632 0.404530 -0.195029 -0.288953 -0.179097 0.361261 -0.005237 -0.132696 0.172031 -0.011869 0.00000 7.69872962e-01 -1.99342273e+00 7.42873154e-01 2.56280333e+02 -2.03048846e+01 1.65276204e+02 -2.87509554e+00 -1.98997020e+01 1.58943564e+02 -11.5050 -5.2510 0.0003 0.0005 0.0007 3.9506 23.9906 26.6034 52.5312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6810 26.4897 52.4520 67.1645 80.9784 95.4802 102.2553 125.5326 158.3418 193.3153 210.5271 233.6146 249.0917 250.6552 252.7923 263.1884 282.5788 307.1856 334.6344 335.8794 358.7953 383.7171 387.8316 408.5590 450.7841 472.6787 483.9007 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