Gaussian 09 GINC-KIMIK2077 CBGUSER 000029395 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:18,19,12,13,22,20,21,14,15,16,17,9,10,6,7,11,4,8,5,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:41O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s4;s8;s2;s6;s7;s9;s10s14;s11;s11;s12;s13;s16;s17;s20s21;s6;s6;s7;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25221.inp" -scrdir="/scratch/" chk=000029395.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029395 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 12 12 12 12 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 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 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 0 2 0 0 0 0 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 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 R43 1 2 2 2 3 3 3 3 4 4 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 5 5 8 11 4 5 6 7 8 9 12 23 24 13 25 26 10 14 27 15 28 16 17 18 29 19 30 15 31 32 20 33 21 34 35 36 37 38 22 39 22 40 41 1.224 1.4135 1.4127 1.4199 1.5061 1.5427 1.5291 1.5293 1.3992 1.3887 1.4962 1.0971 1.0982 1.4961 1.0977 1.0978 1.3884 1.3935 1.0848 1.3989 1.082 1.3991 1.3992 1.3376 1.0869 1.3378 1.0871 1.4005 1.0863 1.087 1.3948 1.0845 1.3949 1.0855 1.0845 1.0844 1.0845 1.0842 1.3947 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 5 5 6 3 3 8 1 1 2 3 3 3 12 12 23 3 3 3 13 13 25 2 2 4 4 4 14 8 8 15 2 2 16 6 6 18 7 7 19 9 9 15 10 10 14 11 11 20 11 11 21 12 12 35 13 13 37 16 16 22 17 17 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 5 6 7 6 7 7 8 9 9 2 3 3 12 23 24 23 24 24 13 25 26 25 26 26 4 10 10 14 27 27 15 28 28 16 17 17 18 29 29 19 30 30 15 31 31 14 32 32 20 33 33 21 34 34 35 36 36 37 38 38 22 39 39 22 40 40 21 41 41 110.9756 124.354 124.6692 102.3593 112.0087 111.6551 109.435 109.5435 111.4378 110.255 128.2544 121.4698 128.8289 123.7925 107.3293 111.1372 111.0023 109.7552 108.7265 109.77 106.3273 111.1358 110.2988 110.3522 107.8167 110.6606 106.4398 109.0342 130.7662 120.0712 118.5011 121.1938 120.3011 118.75 123.8065 117.3528 120.2946 120.2978 119.4076 123.8585 118.2422 117.844 123.8521 118.3348 117.7461 120.3113 119.9087 119.7694 120.8192 119.6505 119.5207 120.2991 122.7479 116.6362 120.2852 121.9977 117.6792 120.4054 121.6142 117.9801 120.4162 121.5818 118.0018 120.0012 120.0433 119.9395 120.0029 120.0245 119.9711 120.004 119.9945 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 8 8 11 11 5 5 11 11 5 5 8 8 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 3 3 23 23 24 24 3 3 25 25 26 26 2 2 4 4 4 4 27 27 8 8 28 28 2 2 17 17 2 2 16 16 6 6 29 29 7 7 30 30 9 9 31 31 11 11 33 33 11 11 34 34 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 5 5 5 5 8 8 8 8 11 11 11 11 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 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 1 3 1 3 4 10 4 10 16 17 16 17 8 9 8 9 8 9 1 2 1 2 1 2 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 2 10 2 10 14 27 14 27 18 29 18 29 18 29 19 30 19 30 19 30 15 28 15 28 15 31 15 31 14 32 14 32 20 33 20 33 21 34 21 34 35 36 35 36 37 38 37 38 10 32 10 32 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 -179.7414 -2.2529 -0.1255 177.363 2.0486 -173.7346 -177.5659 6.651 -149.5641 30.4086 29.9998 -150.0274 -0.3751 177.967 -117.5027 60.8394 116.7197 -64.9383 179.2023 1.5565 -61.842 120.5122 60.605 -117.0408 63.0361 -58.1038 -175.3515 -49.7588 -170.8988 71.8536 -171.0675 67.7926 -49.4551 -56.9725 -176.4943 66.18 55.6907 -63.8312 178.8432 176.9361 57.4143 -59.9114 -0.9526 175.3576 -179.4262 -3.1159 -177.069 2.2076 1.1073 -179.6161 118.4803 -64.289 -119.0537 58.177 -3.1235 174.1073 118.4821 -64.5656 -120.526 56.4263 -4.4932 172.4591 178.4532 2.0144 3.0604 -173.3784 0.8588 179.6684 -178.4245 0.3851 -1.1268 -179.9933 175.5419 -3.3246 179.9761 6.659 0.0031 -173.314 -179.9721 2.3204 0.001 -177.7065 178.6914 -1.5048 1.4504 -178.7458 178.5599 -1.6319 1.5909 -178.6009 -0.8498 178.0182 -179.6611 -0.7931 -0.0009 -178.5467 173.7127 -4.8331 -0.0072 -179.562 177.7974 -1.7574 -0.0053 -179.77 178.542 -1.2227 0.0093 179.774 179.5644 -0.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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= 14535 NPrTT= 74439 LenC2= 13242 LenP2D= 42850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00395 0.00683 0.00720 0.00812 0.01074 0.01341 0.01465 0.01680 0.01687 0.01692 0.01937 0.02014 0.02094 0.02111 0.02123 0.02125 0.02137 0.02150 0.02155 0.02157 0.02161 0.02163 0.02180 0.02191 0.02203 0.02591 0.02840 0.02910 0.02914 0.02932 0.02967 0.04004 0.04114 0.04642 0.05538 0.05586 0.05981 0.07745 0.09295 0.09602 0.11377 0.13010 0.13036 0.15244 0.15621 0.15942 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16026 0.16056 0.18825 0.21224 0.21891 0.21980 0.22004 0.22008 0.22058 0.22639 0.22824 0.23235 0.23882 0.24878 0.24970 0.25477 0.27495 0.29354 0.29799 0.30775 0.32776 0.33031 0.33501 0.33930 0.33941 0.34001 0.34373 0.35127 0.35157 0.35196 0.35252 0.35257 0.35273 0.35345 0.35406 0.35423 0.35454 0.35477 0.35503 0.35587 0.35740 0.36216 0.39659 0.41434 0.42019 0.42218 0.42707 0.43611 0.44730 0.45640 0.45992 0.46405 0.46519 0.46913 0.47035 0.48140 0.49164 0.57720 0.58964 0.90318 RFO step: Lambda=-5.76218370D-08. 1 2 0.00125495 0.00000096 0.00000080 0.00000054 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 R43 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.37542 2.68238 2.70768 2.71400 2.87037 2.92999 2.96619 2.96536 2.68249 2.64980 2.86170 2.09753 2.09031 2.86033 2.09609 2.09168 2.66106 2.68173 2.07163 2.67791 2.06624 2.67928 2.67679 2.56351 2.07891 2.56207 2.08044 2.67318 2.06946 2.07065 2.66710 2.06882 2.66663 2.06527 2.07131 2.07327 2.07068 2.07410 2.67247 2.07035 2.67264 2.07005 2.06997 1.92384 2.16439 2.19431 1.79163 1.97755 1.98485 1.90218 1.90813 1.89529 1.91172 2.27543 2.09552 2.19732 2.19859 1.88714 1.99686 1.87061 1.87754 1.91582 1.91923 1.87966 2.00069 1.85936 1.89020 1.90534 1.92308 1.88077 1.91025 2.24907 2.12303 2.08069 2.10463 2.09786 2.05508 2.12364 2.10433 2.09818 2.08902 2.09569 2.17138 2.02918 2.08262 2.18070 2.02071 2.08147 2.09622 2.09493 2.09201 2.11558 2.07890 2.08870 2.09109 2.09289 2.09884 2.08825 2.08726 2.10761 2.12129 2.12164 2.04025 2.12293 2.12279 2.03746 2.10041 2.08576 2.09693 2.10399 2.08414 2.09505 2.08677 2.09785 2.09854 3.13974 -0.01895 -0.03854 3.08596 0.01918 -3.07827 -3.08496 0.10078 -2.31194 0.80343 0.78724 -2.38057 -0.00013 3.10632 -2.04867 1.05778 2.05903 -1.11771 3.13594 0.01146 -1.04586 2.11285 1.02331 -2.10117 0.89188 -1.23642 3.02963 -1.09091 3.06398 1.04684 3.11508 0.98678 -1.03035 -1.01994 -3.12928 1.13494 0.97078 -1.13856 3.12566 3.04423 0.93489 -1.08408 -0.01123 3.08999 -3.12189 -0.02066 -3.09946 0.03761 0.00386 3.14094 2.05838 -1.08880 -2.12141 1.01459 -0.05654 3.07946 2.08548 -1.08323 -2.11388 1.00059 -0.05170 3.06278 3.11315 -0.01113 0.02045 -3.10383 0.01213 -3.13736 -3.12496 0.00873 -0.00408 3.14148 3.12040 -0.01723 3.13322 0.02029 0.01795 -3.09498 -3.12350 0.00560 -0.00809 3.12101 3.13261 -0.01382 -0.00323 3.13352 3.12108 -0.02282 0.00748 -3.13642 -0.01212 3.12549 3.13736 -0.00822 -0.01266 -3.14064 3.10018 -0.02781 -0.00716 3.13790 -3.13610 0.00895 -0.00246 -3.13661 3.12544 -0.00872 0.01244 -3.13660 -3.13264 0.00152 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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0.00032 -0.00024 -0.00031 -0.00035 -0.00023 -0.00030 -0.00034 -0.00037 -0.00044 -0.00048 -0.00008 -0.00016 -0.00011 -0.00029 -0.00037 -0.00032 -0.00008 -0.00016 -0.00011 -0.00003 -0.00005 -0.00010 -0.00011 0.00001 -0.00018 0.00010 -0.00009 -0.00149 -0.00134 -0.00134 -0.00118 -0.00144 -0.00129 -0.00038 -0.00048 -0.00027 -0.00037 -0.00034 -0.00045 0.00003 0.00024 0.00005 0.00026 -0.00002 -0.00008 0.00017 0.00011 0.00003 0.00013 -0.00018 -0.00008 0.00000 0.00033 -0.00013 0.00020 -0.00025 -0.00007 -0.00012 0.00006 0.00040 0.00011 0.00024 -0.00005 -0.00005 0.00007 0.00006 0.00018 -0.00004 -0.00014 0.00001 -0.00009 0.00022 0.00018 -0.00011 -0.00015 0.00027 0.00013 0.00009 -0.00006 -0.00007 -0.00017 -0.00002 -0.00012 -0.00018 -0.00008 -0.00003 0.00007 -0.00001 -0.00015 0.00001 0.00011 0.00003 0.00018 -0.00019 -0.00007 0.00000 -0.00004 0.00001 0.00003 -0.00007 0.00004 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00018 -0.00017 -0.00008 0.00017 -0.00040 0.00003 0.00006 0.00021 0.00003 -0.00005 0.00003 0.00004 -0.00006 0.00002 -0.00006 0.00015 0.00003 -0.00006 -0.00004 -0.00001 0.00012 0.00016 -0.00007 -0.00006 -0.00008 -0.00007 -0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00017 0.00014 0.00003 0.00009 -0.00008 -0.00001 0.00004 -0.00007 0.00003 -0.00005 0.00004 0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00005 -0.00001 -0.00005 -0.00002 0.00007 -0.00007 0.00004 0.00004 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00009 0.00126 0.00115 0.00003 -0.00030 -0.00125 -0.00157 -0.00004 0.00013 0.00140 0.00157 -0.00009 0.00025 -0.00016 0.00018 -0.00026 0.00008 0.00000 0.00011 0.00017 0.00028 0.00047 0.00058 -0.00040 -0.00039 -0.00046 -0.00042 -0.00041 -0.00048 -0.00063 -0.00062 -0.00070 -0.00077 -0.00088 -0.00085 -0.00106 -0.00117 -0.00114 -0.00087 -0.00097 -0.00094 0.00004 0.00035 -0.00025 0.00005 -0.00033 -0.00053 0.00004 -0.00016 -0.00192 -0.00170 -0.00181 -0.00159 -0.00189 -0.00167 -0.00039 -0.00048 -0.00016 -0.00024 -0.00033 -0.00041 0.00025 0.00049 -0.00012 0.00013 -0.00005 -0.00011 0.00015 0.00009 0.00011 0.00012 -0.00014 -0.00012 0.00004 0.00031 -0.00013 0.00014 -0.00022 -0.00004 -0.00005 0.00013 0.00040 0.00015 0.00017 -0.00008 -0.00012 -0.00002 -0.00004 0.00007 -0.00002 -0.00004 0.00004 0.00002 0.00017 0.00008 -0.00010 -0.00019 0.00019 0.00006 0.00001 -0.00013 -0.00003 -0.00010 0.00006 -0.00001 -0.00016 -0.00009 -0.00002 0.00005 2.37541 2.68223 2.70769 2.71412 2.87040 2.93017 2.96600 2.96529 2.68249 2.64976 2.86172 2.09756 2.09024 2.86037 2.09608 2.09170 2.66101 2.68174 2.07164 2.67793 2.06622 2.67924 2.67675 2.56349 2.07890 2.56204 2.08042 2.67312 2.06944 2.07066 2.66711 2.06880 2.66664 2.06524 2.07131 2.07325 2.07069 2.07408 2.67244 2.07036 2.67261 2.07006 2.06994 1.92388 2.16457 2.19414 1.79155 1.97772 1.98446 1.90221 1.90819 1.89550 1.91174 2.27538 2.09556 2.19736 2.19852 1.88716 1.99681 1.87077 1.87757 1.91575 1.91919 1.87964 2.00080 1.85952 1.89014 1.90528 1.92300 1.88070 1.91024 2.24913 2.12299 2.08070 2.10462 2.09785 2.05508 2.12368 2.10429 2.09801 2.08916 2.09573 2.17147 2.02910 2.08260 2.18074 2.02063 2.08150 2.09617 2.09496 2.09203 2.11563 2.07886 2.08869 2.09108 2.09286 2.09888 2.08820 2.08732 2.10760 2.12124 2.12161 2.04032 2.12286 2.12283 2.03750 2.10042 2.08576 2.09693 2.10404 2.08410 2.09504 2.08674 2.09786 2.09856 3.13976 -0.01904 -0.03727 3.08711 0.01921 -3.07857 -3.08620 0.09920 -2.31199 0.80356 0.78864 -2.37900 -0.00022 3.10657 -2.04883 1.05796 2.05877 -1.11763 3.13594 0.01157 -1.04569 2.11313 1.02378 -2.10059 0.89149 -1.23681 3.02917 -1.09132 3.06357 1.04636 3.11445 0.98616 -1.03105 -1.02071 -3.13016 1.13409 0.96972 -1.13973 3.12452 3.04336 0.93391 -1.08502 -0.01118 3.09034 -3.12214 -0.02062 -3.09980 0.03708 0.00390 3.14077 2.05647 -1.09050 -2.12321 1.01301 -0.05843 3.07779 2.08509 -1.08371 -2.11404 1.00035 -0.05202 3.06237 3.11340 -0.01064 0.02033 -3.10370 0.01209 -3.13748 -3.12481 0.00882 -0.00397 -3.14159 3.12027 -0.01735 3.13327 0.02060 0.01782 -3.09484 -3.12371 0.00556 -0.00814 3.12114 3.13301 -0.01367 -0.00306 3.13344 3.12096 -0.02284 0.00745 -3.13635 -0.01215 3.12545 3.13740 -0.00819 -0.01249 -3.14056 3.10007 -0.02800 -0.00696 3.13795 -3.13609 0.00882 -0.00248 -3.13671 3.12550 -0.00873 0.01228 -3.13668 -3.13265 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.007955 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773866e-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 R43 1 2 2 2 3 3 3 3 4 4 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 5 5 8 11 4 5 6 7 8 9 12 23 24 13 25 26 10 14 27 15 28 16 17 18 29 19 30 15 31 32 20 33 21 34 35 36 37 38 22 39 22 40 41 1.257 1.4195 1.4328 1.4362 1.5189 1.5505 1.5696 1.5692 1.4195 1.4022 1.5143 1.11 1.1061 1.5136 1.1092 1.1069 1.4082 1.4191 1.0963 1.4171 1.0934 1.4178 1.4165 1.3565 1.1001 1.3558 1.1009 1.4146 1.0951 1.0957 1.4114 1.0948 1.4111 1.0929 1.0961 1.0971 1.0958 1.0976 1.4142 1.0956 1.4143 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 5 5 6 3 3 8 1 1 2 3 3 3 12 12 23 3 3 3 13 13 25 2 2 4 4 4 14 8 8 15 2 2 16 6 6 18 7 7 19 9 9 15 10 10 14 11 11 20 11 11 21 12 12 35 13 13 37 16 16 22 17 17 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 5 6 7 6 7 7 8 9 9 2 3 3 12 23 24 23 24 24 13 25 26 25 26 26 4 10 10 14 27 27 15 28 28 16 17 17 18 29 29 19 30 30 15 31 31 14 32 32 20 33 33 21 34 34 35 36 36 37 38 38 22 39 39 22 40 40 21 41 41 110.2281 124.0104 125.7245 102.6527 113.3052 113.7237 108.9867 109.3279 108.5924 109.5333 130.3727 120.0647 125.8971 125.9698 108.1252 114.4119 107.1783 107.5753 109.7681 109.9637 107.6965 114.6308 106.5338 108.3007 109.1679 110.1843 107.76 109.449 128.8624 121.6405 119.215 120.5861 120.1984 117.7476 121.6759 120.569 120.2166 119.6918 120.0745 124.4107 116.2632 119.3252 124.945 115.778 119.2592 120.1044 120.0305 119.8636 121.2139 119.1123 119.6735 119.8109 119.9137 120.2549 119.6477 119.5915 120.7569 121.5408 121.5609 116.8977 121.6348 121.6271 116.738 120.3446 119.5053 120.1455 120.55 119.4121 120.0375 119.5632 120.1978 120.2377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 8 11 11 5 5 11 11 5 5 8 8 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 3 3 23 23 24 24 3 3 25 25 26 26 2 2 4 4 4 4 27 27 8 8 28 28 2 2 17 17 2 2 16 16 6 6 29 29 7 7 30 30 9 9 31 31 11 11 33 33 11 11 34 34 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 5 5 5 5 8 8 8 8 11 11 11 11 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 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 1 3 1 3 4 10 4 10 16 17 16 17 8 9 8 9 8 9 1 2 1 2 1 2 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 2 10 2 10 14 27 14 27 18 29 18 29 18 29 19 30 19 30 19 30 15 28 15 28 15 31 15 31 14 32 14 32 20 33 20 33 21 34 21 34 35 36 35 36 37 38 37 38 10 32 10 32 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 179.8939 -1.0857 -2.208 176.8124 1.0987 -176.3721 -176.7551 5.7741 -132.4647 46.033 45.1058 -136.3966 -0.0074 177.979 -117.38 60.6065 117.9736 -64.04 179.6761 0.6566 -59.9232 121.0573 58.6314 -120.3881 51.1012 -70.8415 173.5853 -62.5044 175.5529 59.9797 178.4811 56.5384 -59.0348 -58.4382 -179.2944 65.0273 55.6215 -65.2347 179.087 174.4213 53.5651 -62.1132 -0.6432 177.0436 -178.8709 -1.184 -177.5861 2.155 0.2212 179.9623 117.9367 -62.3836 -121.5478 58.1319 -3.2397 176.4399 119.4894 -62.0645 -121.1164 57.3296 -2.9619 175.4841 178.3703 -0.6378 1.1718 -177.8363 0.6952 -179.7576 -179.0469 0.5002 -0.2336 -180.0066 178.786 -0.987 179.5206 1.1625 1.0287 -177.3294 -178.9631 0.3206 -0.4633 178.8205 179.4852 -0.792 -0.1853 179.5375 178.8247 -1.3075 0.4287 -179.7035 -0.6946 179.0772 179.7575 -0.4707 -0.7255 -179.9456 177.6269 -1.5932 -0.41 179.7882 -179.6852 0.5129 -0.1408 -179.7146 179.0744 -0.4994 0.7126 -179.7138 -179.4868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85919 0.97153 0.84599 1.29592 1.07468 1.03526 0.38446 0.24892 0.33240 1.15913 0.83093 0.81833 0.75787 0.98273 1.01416 1.11408 0.09633 0.16121 0.36777 1.17425 0.81370 0.72060 0.57602 0.87111 0.88229 0.87925 0.02521 -0.08974 0.01894 1.17426 0.81371 0.74785 0.41362 0.92833 0.88762 0.82087 -0.14111 -0.09713 0.15790 1.17448 0.81380 0.78601 0.27901 0.91180 0.83192 0.75894 0.12470 0.12070 0.14285 1.17422 0.81407 0.72593 0.67731 0.90429 0.90759 0.88618 0.20352 0.19442 0.09915 1.17423 0.81408 0.72641 0.67157 0.90568 0.92996 0.86208 0.17794 0.22367 0.10297 1.17428 0.81378 0.76242 0.31588 0.89279 0.88379 0.84335 -0.00820 -0.01907 0.11600 1.17431 0.81399 0.75093 0.53279 0.94680 0.89444 0.80742 0.20175 0.11205 0.18968 1.17427 0.81401 0.74892 0.51412 0.95643 0.88275 0.82210 0.13968 0.09172 0.18141 1.17430 0.81405 0.76383 0.28300 0.81678 0.96345 0.82892 -0.09215 -0.19516 0.19995 1.17443 0.81400 0.76050 0.44036 0.79191 0.93407 0.87093 0.13814 0.04854 0.07441 1.17444 0.81402 0.76145 0.43696 0.91843 0.87355 0.80363 0.06298 0.01882 0.14765 1.17435 0.81411 0.75254 0.52088 0.93233 0.89057 0.80877 0.07495 0.09510 0.19913 1.17438 0.81409 0.75370 0.54271 0.91885 0.89753 0.80554 -0.03059 0.16434 0.21359 1.17429 0.81402 0.75081 0.53097 0.93846 0.93194 0.78308 0.08094 0.16661 0.24500 1.17432 0.81403 0.75346 0.53350 0.93037 0.94973 0.76409 0.01042 0.18862 0.22824 1.17443 0.81421 0.75657 0.58319 0.80323 0.92092 0.90176 0.24936 0.14886 0.24932 1.17443 0.81421 0.75491 0.58718 0.91898 0.88771 0.82125 0.22817 0.17315 0.25279 1.17437 0.81409 0.75468 0.52225 0.92570 0.94225 0.75945 0.00410 0.10743 0.24328 1.17438 0.81409 0.75571 0.52176 0.93102 0.93926 0.75517 0.03143 0.07502 0.24232 1.17437 0.81413 0.75540 0.51993 0.94611 0.91920 0.76254 0.15131 -0.03434 0.24080 0.51539 0.25897 0.51403 0.25124 0.51227 0.24557 0.51632 0.26376 0.52137 0.23090 0.51976 0.20904 0.52044 0.23000 0.52041 0.23713 0.52026 0.24785 0.51973 0.24901 0.52002 0.20540 0.51382 0.20141 0.51853 0.26242 0.51785 0.25019 0.51850 0.25892 0.51898 0.26280 0.52051 0.24477 0.51986 0.24440 0.52041 0.24503 -0.6715 -2.1498 1.3047 2.6028 -113.0281 -125.1663 -133.8449 -1.7592 0.8993 0.9473 10.9850 -1.1532 -9.8318 -1.7592 0.8993 0.9473 35.2931 -25.6624 9.4437 16.1771 -8.4123 -1.5716 3.3111 -14.8326 18.9805 14.1485 -3910.0843 -2195.1576 -1602.8749 54.8374 -33.2143 10.5792 -60.2899 -31.4728 -0.5345 -1030.4027 -1081.1685 -616.1920 -30.0588 5.2438 31.2677 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 0 270.22009999999983 AuxInfo=1/0/N:18,19,12,13,22,20,21,14,15,16,17,9,10,6,7,11,4,8,5,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:41O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s4;s8;s2;s6;s7;s9;s10s14;s11;s11;s12;s13;s16;s17;s20s21;s6;s6;s7;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384806 0.000000 2.504716 2.405862 0.000000 3.622047 2.328634 1.518935 0.000000 1.257020 1.419452 1.550482 2.396431 0.000000 3.092180 3.514610 1.569640 2.580200 2.539954 0.000000 3.089518 3.512940 1.569201 2.586012 2.544980 2.548880 0.000000 3.551781 1.432844 2.400837 1.419514 2.339729 3.532366 3.542117 0.000000 4.985142 3.651298 2.651912 1.402212 3.783585 3.316522 3.349060 2.444498 0.000000 4.877893 2.562810 3.744635 2.468841 3.711000 4.762150 4.805947 1.408170 2.860845 0.000000 2.965115 1.436188 3.795975 3.714463 2.521514 4.811862 4.776576 2.553188 4.962107 3.157797 0.000000 3.651714 3.648044 2.592643 3.041671 3.077993 1.514347 3.934655 3.623693 3.692497 4.620513 4.762796 0.000000 3.533518 3.611521 2.594851 3.118720 3.020238 3.933647 1.513622 3.676783 3.867748 4.769126 4.633154 5.175829 0.000000 6.007086 4.223049 3.900776 2.433632 4.755026 4.600809 4.651430 2.806030 1.419112 2.467163 5.302405 4.677038 4.900613 0.000000 5.954433 3.797091 4.312573 2.813077 4.717470 5.181133 5.239114 2.418515 2.455344 1.417091 4.560092 5.057513 5.274923 1.414584 0.000000 4.164016 2.474346 4.777674 4.419911 3.673876 5.987151 5.553794 3.124212 5.491152 3.245811 1.417812 6.013423 5.057326 5.561352 4.601630 0.000000 3.037550 2.466673 4.526935 4.732616 3.079559 5.208288 5.570763 3.713170 6.029555 4.352921 1.416498 4.954214 5.617142 6.453444 5.738848 2.455505 0.000000 3.902902 4.296889 3.657507 4.262098 3.702365 2.540732 4.943807 4.588617 5.018030 5.552186 5.126216 1.356550 6.167087 5.921166 6.141122 6.481827 4.933096 0.000000 4.876178 4.637616 3.674069 3.808831 4.275105 4.975529 2.545606 4.404467 4.154012 5.228000 5.614698 6.217114 1.355787 4.993337 5.468305 5.782776 6.736112 7.318685 0.000000 5.131361 3.762674 6.106143 5.813390 4.872380 7.240873 6.863559 4.493410 6.877907 4.467713 2.447805 7.166524 6.311496 6.865062 5.792165 1.411367 2.829386 7.460244 7.020372 0.000000 4.266279 3.755800 5.910361 6.053113 4.439566 6.612934 6.872645 4.919754 7.313766 5.325797 2.444433 6.309332 6.760564 7.604881 6.730504 2.825049 1.411122 6.170389 7.815453 2.444151 0.000000 5.180041 4.266838 6.589812 6.513661 5.188198 7.514802 7.443152 5.241565 7.685252 5.378305 2.830733 7.298886 7.070116 7.788450 6.758058 2.451258 2.453640 7.333032 7.949650 1.414208 1.414300 0.000000 4.096003 4.377714 2.173687 2.888182 3.484737 1.109964 2.710477 4.111126 3.164438 5.218616 5.748986 2.159226 4.165855 4.501190 5.356020 6.828667 6.259696 3.259326 4.984322 8.139634 7.669588 8.512414 0.000000 2.818292 3.982310 2.176207 3.500665 2.741069 1.106145 2.736640 4.324493 4.349400 5.641486 5.137164 2.158850 4.129220 5.661271 6.190169 6.383151 5.326748 2.660515 5.279982 7.551966 6.684278 7.687833 1.789415 0.000000 2.858530 4.019735 2.164113 3.500193 2.778212 2.674818 1.109204 4.353148 4.351327 5.698030 5.158356 4.118081 2.150323 5.688921 6.242972 6.057831 5.717324 4.895506 3.253004 7.273611 6.988158 7.686114 2.933672 2.392526 0.000000 4.120262 4.358831 2.185942 2.862566 3.496326 2.774545 1.106871 4.083513 3.153518 5.208427 5.701705 4.184583 2.161566 4.496049 5.353324 6.435564 6.546421 5.311516 2.673677 7.789233 7.876901 8.431844 2.470470 3.099287 1.790111 0.000000 5.443625 4.503688 2.951917 2.175392 4.346269 3.295495 3.324447 3.442947 1.096260 3.957065 5.882224 3.871060 4.048497 2.186481 3.449161 6.484441 6.883396 5.226061 4.221690 7.884585 8.214611 8.659392 2.783578 4.279736 4.259400 2.782749 0.000000 5.269202 2.887341 4.587510 3.465598 4.233803 5.606242 5.661988 2.189868 3.954023 1.093408 2.955561 5.339987 5.496100 3.457050 2.186257 2.728134 4.077533 6.096206 5.976016 3.731434 4.806474 4.668032 6.172586 6.407941 6.485747 6.173121 5.050164 0.000000 4.379758 3.758767 2.954776 2.827747 3.561396 2.231109 4.368780 3.357346 3.175111 4.074809 4.878573 1.100112 5.493933 3.924496 4.304733 5.991769 5.233815 2.124215 6.387150 7.170844 6.556310 7.419642 2.573754 3.124155 4.786545 4.495091 3.446249 4.826471 0.000000 3.056476 3.286815 2.948886 3.546438 2.775225 4.338444 2.225410 3.719044 4.538587 4.822406 4.029869 5.449909 1.100921 5.468148 5.582638 4.393855 4.940201 6.279911 2.123499 5.533515 5.967520 6.232851 4.805326 4.407148 2.551993 3.122966 4.899237 5.364023 5.839541 0.000000 7.040519 5.317044 4.820045 3.427561 5.797326 5.377958 5.433073 3.901086 2.183727 3.454238 6.387329 5.444948 5.693535 1.095112 2.177855 6.588483 7.535634 6.700795 5.602098 7.863664 8.671895 8.821475 5.093891 6.452913 6.477194 5.093390 2.518599 4.354911 4.621569 6.361077 0.000000 6.962613 4.716190 5.406496 3.908766 5.744357 6.241773 6.311585 3.412605 3.445813 2.172488 5.278732 6.014380 6.261780 2.176325 1.095741 5.117046 6.432924 7.039635 6.343629 6.152055 7.282917 7.164371 6.391211 7.261460 7.327115 6.396247 4.351311 2.506377 5.182711 6.539285 2.502348 0.000000 4.597213 2.702487 4.727117 4.148587 3.909939 6.085056 5.347475 2.915952 5.046214 2.837966 2.181022 6.252284 4.672924 4.994631 4.038062 1.094774 3.446030 6.920374 5.174244 2.178878 3.919284 3.443648 6.793084 6.587035 6.002930 6.126616 6.043290 2.414824 6.129694 4.126419 5.964297 4.508389 0.000000 2.613769 2.684096 4.265905 4.711739 2.862021 4.642532 5.382369 3.943067 6.026778 4.775974 2.174812 4.293041 5.699586 6.613969 6.077860 3.442569 1.092894 4.062705 6.926075 3.922208 2.182439 3.447236 5.736694 4.636476 5.386789 6.332716 6.770861 4.684620 4.729323 5.113736 7.683929 6.856110 4.344077 0.000000 4.750670 4.852239 4.562661 4.925071 4.512680 3.539465 5.941400 5.075914 5.582110 5.829772 5.512859 2.144121 7.109365 6.286965 6.385649 6.828078 5.201818 1.096091 8.235489 7.702269 6.315909 7.486087 4.176445 3.753742 5.960696 6.292045 5.860895 6.260548 2.468848 7.191016 7.019141 7.171271 7.325324 4.346749 0.000000 3.665489 4.655512 3.939034 4.854177 3.816972 2.804313 5.011030 5.194846 5.737985 6.294354 5.396646 2.145200 6.242753 6.760297 6.989841 6.801908 5.035129 1.097125 7.473559 7.714772 6.220575 7.471537 3.579795 2.463970 4.720105 5.463013 5.887715 6.809906 3.112229 6.271248 7.575971 7.933957 7.312872 4.051355 1.869000 0.000000 5.472675 5.122531 4.578042 4.604834 4.937848 5.966760 3.542644 4.950768 4.964251 5.618763 5.885658 7.151804 2.144124 5.605817 5.903504 5.810114 7.048063 8.219712 1.095759 6.929682 7.985589 7.944148 6.046543 6.248228 4.164880 3.766062 5.141616 6.228646 7.296668 2.468767 6.196086 6.673466 5.112610 7.376389 9.110350 8.363273 0.000000 5.581016 5.283090 3.966643 3.976842 4.888392 5.073168 2.815131 4.819455 3.969911 5.561457 6.395293 6.337827 2.145568 4.812372 5.536701 6.614622 7.534016 7.528984 1.097567 7.907504 8.683258 8.857399 4.840481 5.464367 3.582991 2.484571 3.790552 6.422215 6.426124 3.112737 5.237759 6.384236 5.962543 7.656760 8.441052 7.748466 1.867493 0.000000 6.099221 4.642945 6.930327 6.516666 5.789138 8.153464 7.585598 5.190966 7.470151 4.964535 3.438279 8.125592 6.873073 7.316220 6.170949 2.171486 3.924930 8.489990 7.414896 1.095583 3.439313 2.180935 8.998679 8.507009 8.058145 8.471817 8.493266 4.145551 8.063536 6.101476 8.250346 6.386418 2.502699 5.017712 8.725798 8.776820 7.180018 8.302836 0.000000 4.772201 4.634074 6.623529 6.894787 5.135122 7.143404 7.603301 5.838346 8.173819 6.291326 3.434634 6.744027 7.598259 8.518162 7.678703 3.920448 2.170124 6.388031 8.718943 3.438452 1.095422 2.179727 8.233112 7.101476 7.599267 8.617579 9.033229 5.787095 7.071583 6.794098 9.582596 8.232844 5.014573 2.508033 6.446448 6.325088 8.923480 9.585812 4.347439 0.000000 6.173809 5.362212 7.678224 7.603103 6.258948 8.582708 8.503847 6.315290 8.757298 6.368659 3.926112 8.330903 8.082852 8.806385 7.719861 3.443661 3.445559 8.288763 8.931144 2.181328 2.181838 1.095380 9.592159 8.721221 8.714710 9.504383 9.742313 5.580404 8.451980 7.204665 9.820516 8.043959 4.348746 4.352953 8.381788 8.393296 8.856692 9.863953 2.515383 2.514255 0.000000 0.3732334 0.2300651 0.2105580 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= 255 255 255 255 255 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 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= 14535 NPrTT= 74439 LenC2= 13169 LenP2D= 42400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.818535265747 -901.785182938108 0.033352327639 -902.084118643107 -0.298935705000 -902.105895550819 -0.021776907712 -902.234650458343 -0.128754907524 -902.242206629340 -0.007556170997 -902.243007668095 -0.000801038754 -902.243200558803 -0.000192890709 -902.243210679868 -0.000010121064 -902.243490461789 -0.000279781922 -902.243495506840 -0.000005045050 -902.243492655345 0.000002851494 -902.243496459296 -0.000003803951 -902.243496554950 -0.000000095654 -902.243496560201 -0.000000005251 -902.243496560481 -0.000000000280 -902.243496560441 0.000000000040 -902.243496560460 -0.000000000018 -902.243496560 18 8.988686540102e+02 -5.622109201615e+03 2.058802401744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64194625e-01 -8.45803188e-01 5.13292379e-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 39 40 41 8 7 6 6 6 6 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 0.023579551 0.035364629 -0.019014326 0.013140113 0.005705740 -0.000501679 0.000562234 -0.006972996 0.003427754 -0.010803669 0.006731279 -0.004199091 -0.025609326 -0.029106135 0.011734151 -0.001640532 0.008265898 0.005107726 0.000053598 0.001526646 -0.010444057 -0.004211517 0.003789960 -0.000282861 -0.002601453 0.006456868 -0.002564103 0.011932761 -0.010764340 0.008286355 -0.008369095 0.001310950 0.001214386 -0.007590885 -0.001591058 0.004114746 -0.002673541 0.003734994 -0.004688659 -0.007006616 -0.013427641 0.006684470 -0.004432170 -0.004361482 0.003678816 0.002044758 -0.014717793 -0.008094154 0.001597968 0.017038600 0.005538548 0.006233515 0.009883477 0.005527067 -0.001928447 -0.010394051 -0.006298339 0.003513307 -0.004379234 -0.000782800 0.003077853 0.003766818 -0.000296471 0.016330998 -0.001478934 0.000349403 -0.007169500 -0.005729047 -0.001527766 0.001847435 0.004066403 -0.003471541 0.001846042 0.008964700 0.001217426 -0.004724252 -0.002818011 0.002170146 -0.006713256 0.003161331 -0.001381669 0.007533953 0.000168071 -0.001098254 -0.000316830 -0.009339768 0.002769840 0.008563252 0.004519218 0.000717312 -0.004578305 -0.004107583 0.001827505 0.001824623 -0.004600328 0.002779565 -0.007176821 -0.001976770 0.000904909 -0.006495907 0.002053484 -0.001538407 0.004857237 0.003194684 0.006184892 0.000686325 0.007168515 -0.004149323 0.001553143 -0.006693435 -0.004813451 -0.007937996 -0.003307104 0.001119719 0.001794712 -0.005972137 -0.000366986 0.002636419 0.005502197 0.000178510 0.006770322 -0.000636615 -0.000019308 0.035364629 0.007953608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.260588137285 -902.260607073627 -0.000018936341 -902.260606386955 0.000000686672 -902.260607197942 -0.000000810987 -902.260607234543 -0.000000036601 -902.260607239025 -0.000000004482 -902.260607239787 -0.000000000762 -902.260607239809 -0.000000000022 -902.260607239827 -0.000000000018 -902.260607240 9 8.975431769460e+02 -5.555589174826e+03 2.026367882945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V -18.747042 -14.055396 -10.004326 -9.955722 -9.954770 -9.936766 -9.917010 -9.914577 -9.914117 -9.913892 -9.913818 -9.913464 -9.911725 -9.911118 -9.910093 -9.910085 -9.909814 -9.909197 -9.905520 -9.905197 -9.892411 -9.892137 -0.961719 -0.892649 -0.797131 -0.771635 -0.758320 -0.712545 -0.704961 -0.689308 -0.682284 -0.667336 -0.659990 -0.613228 -0.610836 -0.572329 -0.556227 -0.546719 -0.530722 -0.515899 -0.500638 -0.491839 -0.485612 -0.454034 -0.447761 -0.427611 -0.424684 -0.415373 -0.410133 -0.404936 -0.402583 -0.392708 -0.389422 -0.385326 -0.380170 -0.368544 -0.361104 -0.347939 -0.344296 -0.339402 -0.334255 -0.328636 -0.323694 -0.320973 -0.317176 -0.310735 -0.308628 -0.294423 -0.293236 -0.275934 -0.236626 -0.233567 -0.231461 -0.228771 -0.222389 -0.211582 -0.189581 -0.059315 -0.048133 -0.043589 -0.041522 -0.030895 -0.019198 -0.006708 0.077706 0.084427 0.089269 0.091894 0.098956 0.106773 0.109634 0.114242 0.119712 0.123200 0.128376 0.135401 0.136762 0.137482 0.140577 0.146130 0.148948 0.152392 0.157885 0.160382 0.171154 0.181887 0.186465 0.187946 0.194737 0.197606 0.201078 0.206082 0.212571 0.221353 0.227141 0.227653 0.235978 0.243578 0.256052 0.257243 0.264510 0.270214 0.276501 0.283681 0.288113 0.291751 0.296207 0.299958 0.304123 0.311071 0.315300 0.323692 0.328255 0.338794 0.339110 0.346450 0.349007 0.351879 0.355281 0.357190 0.364428 0.369589 0.371517 0.375656 0.383843 0.387741 0.388926 0.397378 0.399565 0.406556 0.409609 0.417688 0.418551 0.426237 0.435274 0.439715 0.448662 0.456212 0.459321 0.473419 0.479777 0.481578 0.494042 0.506238 0.514934 0.518847 0.528987 0.536952 0.547281 0.557723 0.562874 0.576363 0.580126 0.592748 0.596095 0.606080 0.613575 0.620350 0.632179 0.634970 0.640493 0.656656 0.666291 0.675955 0.683572 0.695302 0.703539 0.715069 0.741431 0.770039 0.789625 0.825359 0.836519 0.857813 0.875220 0.887701 0.894436 0.905646 0.921498 0.925324 0.938580 0.947849 0.956486 0.965311 0.970520 1.000333 1.007552 1.019684 1.025737 1.040162 1.067309 1.071416 1.073283 1.106911 1.120081 1.132063 1.148961 1.160403 1.165874 1.185864 1.194313 1.212669 1.227412 1.250386 1.267049 1.281910 1.290727 1.333434 1.351121 1.386844 1.408780 1.451386 1.489263 1.497377 1.560467 1.783877 22.287414 22.339353 22.421700 22.461349 22.510600 22.538327 22.547656 22.553707 22.586977 22.625652 22.634677 22.647820 22.670734 22.678135 22.694887 22.700726 22.708300 22.747079 22.769153 22.801899 31.558611 41.590472 29.116640 22.043979 15.955160 15.956374 15.953610 15.956259 15.951635 15.954447 15.954592 15.955876 15.955481 15.955079 15.955720 15.956187 15.954481 15.956617 15.956618 15.956068 15.956369 15.956448 15.956724 15.956717 2.406560 2.097825 1.500841 1.551954 1.460899 1.484295 1.578279 1.631455 1.624292 1.642290 1.705533 1.496948 1.541510 1.575478 1.514069 1.627370 1.489843 1.420531 1.253248 1.266291 1.272476 1.295218 1.239695 1.167239 1.154113 1.185737 1.515516 1.327336 1.234813 1.217181 1.318640 1.205097 1.180449 1.755002 1.346030 1.343771 1.601447 1.206825 1.318620 1.073716 1.334868 1.357660 1.372894 1.368911 1.290457 1.368207 1.286472 1.529070 1.199325 1.172123 1.163833 1.164248 1.166055 2.259621 1.638331 1.709430 1.543092 1.441585 1.450331 1.310424 1.353555 1.848316 1.140599 1.614044 1.489542 1.330016 1.702088 1.167325 1.138917 1.183498 1.144587 1.145305 1.208337 1.327096 1.206313 1.315458 1.379810 1.430785 1.316459 1.397407 1.552913 1.515774 1.345979 1.588399 1.431501 1.311420 1.614630 1.619434 1.274783 1.467772 1.148304 1.084205 1.082211 1.007619 1.302234 1.441560 1.310801 1.281089 1.341468 1.474789 1.647117 1.523877 1.344892 1.365501 1.307558 1.472896 1.363838 1.538366 1.637704 1.621762 1.544989 1.699140 1.502526 1.946864 2.054039 1.423239 1.821691 1.724147 1.742819 1.601368 1.777171 1.710418 1.741522 1.756931 1.678652 1.928508 1.756886 1.802605 1.901185 1.953864 1.967408 1.974060 2.181653 1.957601 2.056649 1.844472 2.029924 1.971139 1.956998 1.924599 1.985615 2.272274 2.201353 2.558978 1.998837 2.096257 2.239212 2.092346 1.927417 2.079127 2.374805 2.074439 2.210753 2.380232 2.291413 3.196389 2.924633 1.887736 2.260142 2.067228 1.885370 2.193740 2.054722 2.317933 2.565933 2.586144 2.604742 2.393928 2.388834 2.670608 2.391745 2.744617 2.911945 2.838621 2.747794 2.925342 2.915459 2.897639 2.921478 2.896661 2.831719 2.924711 2.939895 2.906694 2.957840 3.064388 2.967153 3.059875 2.908930 2.759259 2.925244 2.638989 2.669203 2.687122 2.684188 2.620024 2.610551 2.635124 2.660200 2.807568 2.690247 2.806478 2.885648 2.695774 2.934739 2.841984 2.903519 3.182543 2.937445 2.897934 2.983278 2.954311 4.268520 5.248451 57.408433 57.407365 57.396807 57.393481 57.401153 57.407872 57.409490 57.406156 57.405328 57.395864 57.396615 57.403350 57.397078 57.399330 57.390946 57.394290 57.403623 57.400421 57.382260 57.388918 80.071235 105.840154 8.975431769460D+02 PT5475.600S Wed May 3 06:53:59 2017 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 C C C C 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 -0.180790 -0.302544 0.128381 0.294097 0.055778 -0.586698 -0.588591 0.224983 -0.424171 -0.325434 0.443038 -0.047304 -0.011927 -0.262738 -0.254131 -0.416128 -0.346766 -0.601848 -0.612778 -0.247594 -0.240146 -0.249434 0.225640 0.234734 0.242161 0.219920 0.247722 0.271197 0.249562 0.242458 0.231887 0.231255 0.274583 0.284774 0.219056 0.231957 0.222587 0.218215 0.234728 0.235747 0.234560 0.00000 -9.93677 -9.91701 -9.91458 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85915 0.97409 0.85781 1.27578 1.06553 1.03825 0.38546 0.27846 0.34125 1.15917 0.83094 0.81712 0.77028 0.97069 1.01926 1.10193 0.10895 0.19818 0.36031 1.17433 0.81373 0.71784 0.61367 0.85834 0.87016 0.86497 0.04160 -0.06055 0.02182 1.17430 0.81377 0.74669 0.44421 0.91671 0.87453 0.82588 -0.15800 -0.08429 0.13070 1.17456 0.81383 0.78730 0.29300 0.90253 0.81419 0.75493 0.12760 0.12398 0.14706 1.17429 0.81410 0.72480 0.69097 0.90072 0.88637 0.87831 0.19968 0.18106 0.08843 1.17429 0.81410 0.72504 0.68831 0.89735 0.92245 0.84605 0.17297 0.18528 0.09751 1.17436 0.81382 0.76188 0.35682 0.87853 0.87109 0.83395 -0.01926 0.00023 0.11561 1.17436 0.81401 0.74937 0.56148 0.93856 0.87580 0.80721 0.19441 0.11618 0.19148 1.17432 0.81406 0.74795 0.53342 0.94644 0.86891 0.81926 0.13965 0.11482 0.17598 1.17436 0.81409 0.76184 0.32803 0.80383 0.94603 0.83005 -0.10606 -0.15696 0.17355 1.17448 0.81407 0.76061 0.45242 0.78014 0.91180 0.88012 0.15676 0.04748 0.04636 1.17448 0.81408 0.76111 0.45165 0.91462 0.85613 0.80100 0.06518 0.02956 0.14011 1.17439 0.81416 0.75207 0.53140 0.92346 0.87383 0.81164 0.07109 0.10831 0.19840 1.17442 0.81413 0.75437 0.54870 0.90965 0.88351 0.80728 -0.03789 0.16450 0.20911 1.17436 0.81406 0.75238 0.54367 0.92917 0.91441 0.77863 0.08463 0.17693 0.23804 1.17438 0.81404 0.75559 0.54649 0.92216 0.92807 0.76486 0.02629 0.18110 0.22950 1.17446 0.81426 0.75543 0.60188 0.78546 0.89908 0.92077 0.24648 0.16161 0.23598 1.17446 0.81426 0.75437 0.60024 0.91179 0.87195 0.82343 0.21155 0.18122 0.25304 1.17441 0.81414 0.75511 0.52877 0.91399 0.92316 0.76800 -0.00381 0.10880 0.23658 1.17442 0.81413 0.75591 0.53019 0.92065 0.92032 0.76328 0.02742 0.07903 0.23249 1.17442 0.81417 0.75534 0.53734 0.93946 0.89749 0.76630 0.14285 -0.00863 0.22658 0.51031 0.27921 0.50983 0.25956 0.50748 0.26458 0.51249 0.27989 0.51608 0.24421 0.51395 0.21921 0.51453 0.24946 0.51435 0.25361 0.51566 0.25739 0.51561 0.25836 0.51481 0.21695 0.51166 0.21776 0.51300 0.27154 0.51208 0.26346 0.51307 0.26940 0.51294 0.27603 0.51575 0.25501 0.51544 0.25472 0.51554 0.25352 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 C C C C 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 -0.208289 -0.336823 0.084096 0.315498 0.061025 -0.538727 -0.523352 0.212977 -0.422861 -0.334803 0.431233 -0.024247 -0.007935 -0.258761 -0.227767 -0.406280 -0.342477 -0.595405 -0.596302 -0.219158 -0.217834 -0.245330 0.210476 0.230605 0.227940 0.207626 0.239715 0.266842 0.236016 0.232042 0.226950 0.226028 0.268238 0.270574 0.215459 0.224454 0.217524 0.211023 0.229239 0.229840 0.230933 0.00000 -2.12494091e-01 -8.72718194e-01 5.73102370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5401 -2.2182 1.4567 2.7082 -112.1437 -125.7316 -133.7963 -1.6730 1.0826 2.8289 11.7468 -1.8410 -9.9058 -1.6730 1.0826 2.8289 42.6701 -21.0078 10.7339 15.9586 -11.7899 -1.7065 0.1994 -17.9795 18.9853 20.2425 -4019.0054 -2196.5266 -1793.5925 82.4429 -23.7833 41.5169 -67.0524 -29.9246 -1.0455 -1074.2479 -1136.5252 -628.3372 -13.9715 10.7751 40.4429 0 -902.2606072 6.289E-9 1.961E-5 8.7334608,-1.3687723,-7.3646886,-1.2438522,0.8049226,2.1032396 C01 [X(C20H19N1O1)] -0.2124941 -0.8727182 0.5731024 @ 0.000008755 0.000003833 -0.000018004 -0.000017773 0.000022402 -0.000090252 -0.000039282 0.000082749 0.000009371 0.000009760 -0.000027840 0.000015548 0.000013456 -0.000052140 0.000056751 0.000022212 -0.000033033 -0.000036671 0.000027716 -0.000012686 0.000016968 0.000003002 -0.000004890 0.000031724 0.000014202 0.000005042 -0.000018416 0.000008387 -0.000001528 -0.000021902 0.000017921 0.000028006 0.000021196 0.000016776 0.000037967 0.000018241 -0.000005823 -0.000030444 -0.000023708 0.000007683 -0.000020720 0.000013544 -0.000037970 0.000018853 -0.000014425 -0.000008174 -0.000021992 0.000013615 -0.000003932 0.000010283 -0.000003909 0.000001623 -0.000007867 -0.000000722 -0.000005611 0.000007178 0.000015170 0.000007949 0.000021004 0.000002141 0.000001485 -0.000046557 -0.000000321 0.000009410 0.000009432 -0.000007145 -0.000007698 0.000000786 0.000006210 -0.000011081 -0.000017167 0.000025812 -0.000005407 -0.000009241 0.000002324 0.000000758 0.000001909 -0.000002711 0.000001589 0.000003805 0.000005374 -0.000015932 0.000006805 0.000005285 -0.000019785 0.000009825 -0.000008881 -0.000013380 0.000010696 0.000000993 0.000008903 0.000005856 -0.000004303 0.000005119 0.000000792 0.000001997 0.000003106 0.000016712 -0.000004534 0.000004088 -0.000012311 -0.000001397 0.000006252 -0.000008163 -0.000006631 -0.000003726 -0.000010528 0.000004696 0.000000718 0.000002524 0.000000910 0.000012268 0.000005736 -0.000005776 -0.000003708 -0.000001352 -0.000003083 -0.000000151 0.000004205 0.000001694 -0.000013700 0.000002059 0.000003227 270.22009999999983 AuxInfo=1/0/N:18,19,12,13,22,20,21,14,15,16,17,9,10,6,7,11,4,8,5,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:41O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s4;s8;s2;s6;s7;s9;s10s14;s11;s11;s12;s13;s16;s17;s20s21;s6;s6;s7;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000029395 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:18,19,12,13,22,20,21,14,15,16,17,9,10,6,7,11,4,8,5,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:41O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s4;s8;s2;s6;s7;s9;s10s14;s11;s11;s12;s13;s16;s17;s20s21;s6;s6;s7;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11439.inp" -scrdir="/scratch/" chk=000029395-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 000029395 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 12 12 12 12 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 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 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 0 2 0 0 0 0 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 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| 0.000175 0.000049 0.065050 0.019943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.008857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.4174702561 258 604 258 77 77 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 0 270.22009999999983 AuxInfo=1/0/N:18,19,12,13,22,20,21,14,15,16,17,9,10,6,7,11,4,8,5,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:41O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s4;s8;s2;s6;s7;s9;s10s14;s11;s11;s12;s13;s16;s17;s20s21;s6;s6;s7;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384806 0.000000 2.504717 2.405863 0.000000 3.622047 2.328635 1.518934 0.000000 1.257020 1.419452 1.550483 2.396430 0.000000 3.092180 3.514609 1.569640 2.580200 2.539954 0.000000 3.089519 3.512941 1.569201 2.586012 2.544980 2.548880 0.000000 3.551781 1.432845 2.400837 1.419515 2.339729 3.532366 3.542117 0.000000 4.985143 3.651299 2.651912 1.402213 3.783585 3.316523 3.349061 2.444499 0.000000 4.877892 2.562809 3.744634 2.468841 3.710999 4.762149 4.805946 1.408169 2.860845 0.000000 2.965115 1.436187 3.795976 3.714463 2.521514 4.811862 4.776577 2.553188 4.962108 3.157797 0.000000 3.651714 3.648044 2.592643 3.041671 3.077992 1.514346 3.934654 3.623692 3.692498 4.620513 4.762795 0.000000 3.533519 3.611522 2.594851 3.118720 3.020237 3.933647 1.513623 3.676784 3.867749 4.769126 4.633155 5.175829 0.000000 6.007087 4.223050 3.900775 2.433633 4.755026 4.600809 4.651431 2.806031 1.419112 2.467163 5.302406 4.677038 4.900614 0.000000 5.954433 3.797092 4.312573 2.813078 4.717470 5.181133 5.239115 2.418515 2.455344 1.417091 4.560092 5.057513 5.274923 1.414585 0.000000 4.164015 2.474346 4.777674 4.419910 3.673876 5.987151 5.553794 3.124211 5.491153 3.245811 1.417812 6.013422 5.057326 5.561353 4.601630 0.000000 3.037549 2.466673 4.526935 4.732616 3.079559 5.208287 5.570763 3.713169 6.029555 4.352921 1.416498 4.954213 5.617142 6.453445 5.738848 2.455505 0.000000 3.902901 4.296889 3.657507 4.262098 3.702366 2.540731 4.943806 4.588617 5.018030 5.552186 5.126216 1.356550 6.167087 5.921167 6.141122 6.481827 4.933096 0.000000 4.876179 4.637616 3.674069 3.808831 4.275105 4.975530 2.545606 4.404467 4.154013 5.228000 5.614699 6.217113 1.355787 4.993337 5.468306 5.782776 6.736112 7.318685 0.000000 5.131362 3.762675 6.106143 5.813390 4.872381 7.240873 6.863560 4.493410 6.877907 4.467713 2.447806 7.166524 6.311497 6.865062 5.792165 1.411368 2.829387 7.460245 7.020372 0.000000 4.266278 3.755800 5.910362 6.053113 4.439566 6.612934 6.872645 4.919754 7.313767 5.325797 2.444433 6.309331 6.760564 7.604881 6.730504 2.825049 1.411122 6.170389 7.815453 2.444152 0.000000 5.180041 4.266837 6.589812 6.513660 5.188198 7.514801 7.443153 5.241564 7.685252 5.378305 2.830733 7.298885 7.070117 7.788451 6.758058 2.451258 2.453641 7.333032 7.949650 1.414209 1.414301 0.000000 4.096003 4.377714 2.173687 2.888182 3.484738 1.109964 2.710476 4.111127 3.164438 5.218616 5.748986 2.159226 4.165855 4.501191 5.356020 6.828667 6.259696 3.259326 4.984322 8.139635 7.669589 8.512414 0.000000 2.818292 3.982310 2.176208 3.500665 2.741069 1.106145 2.736640 4.324493 4.349400 5.641486 5.137164 2.158850 4.129220 5.661271 6.190170 6.383151 5.326748 2.660514 5.279982 7.551967 6.684278 7.687833 1.789415 0.000000 2.858530 4.019735 2.164113 3.500192 2.778211 2.674818 1.109204 4.353148 4.351327 5.698029 5.158356 4.118080 2.150323 5.688921 6.242972 6.057831 5.717323 4.895505 3.253004 7.273611 6.988158 7.686114 2.933672 2.392526 0.000000 4.120263 4.358832 2.185942 2.862566 3.496326 2.774546 1.106870 4.083513 3.153518 5.208426 5.701705 4.184583 2.161566 4.496049 5.353324 6.435564 6.546420 5.311516 2.673677 7.789233 7.876901 8.431844 2.470470 3.099287 1.790111 0.000000 5.443626 4.503688 2.951917 2.175392 4.346269 3.295496 3.324447 3.442948 1.096260 3.957065 5.882225 3.871061 4.048497 2.186481 3.449162 6.484441 6.883397 5.226061 4.221690 7.884586 8.214611 8.659393 2.783579 4.279737 4.259400 2.782749 0.000000 5.269202 2.887341 4.587510 3.465598 4.233803 5.606242 5.661988 2.189868 3.954023 1.093408 2.955562 5.339987 5.496100 3.457050 2.186256 2.728135 4.077534 6.096207 5.976016 3.731435 4.806475 4.668033 6.172586 6.407941 6.485746 6.173120 5.050164 0.000000 4.379758 3.758767 2.954776 2.827747 3.561396 2.231108 4.368780 3.357346 3.175111 4.074809 4.878573 1.100112 5.493934 3.924497 4.304733 5.991769 5.233814 2.124214 6.387150 7.170845 6.556310 7.419642 2.573754 3.124155 4.786545 4.495091 3.446249 4.826471 0.000000 3.056477 3.286815 2.948887 3.546438 2.775225 4.338444 2.225410 3.719044 4.538588 4.822406 4.029869 5.449908 1.100921 5.468149 5.582638 4.393855 4.940201 6.279911 2.123499 5.533515 5.967520 6.232851 4.805326 4.407148 2.551993 3.122966 4.899238 5.364023 5.839541 0.000000 7.040520 5.317045 4.820045 3.427562 5.797326 5.377958 5.433074 3.901086 2.183727 3.454238 6.387330 5.444948 5.693536 1.095111 2.177855 6.588484 7.535634 6.700795 5.602099 7.863664 8.671895 8.821475 5.093892 6.452913 6.477194 5.093390 2.518599 4.354910 4.621570 6.361078 0.000000 6.962612 4.716190 5.406496 3.908766 5.744356 6.241773 6.311585 3.412605 3.445812 2.172488 5.278732 6.014380 6.261780 2.176325 1.095741 5.117046 6.432924 7.039634 6.343629 6.152055 7.282917 7.164371 6.391210 7.261460 7.327114 6.396246 4.351311 2.506376 5.182711 6.539285 2.502348 0.000000 4.597213 2.702487 4.727117 4.148587 3.909938 6.085056 5.347475 2.915951 5.046214 2.837966 2.181022 6.252283 4.672924 4.994631 4.038062 1.094775 3.446030 6.920374 5.174244 2.178878 3.919284 3.443648 6.793084 6.587035 6.002930 6.126616 6.043290 2.414825 6.129694 4.126419 5.964297 4.508388 0.000000 2.613769 2.684096 4.265905 4.711738 2.862021 4.642531 5.382369 3.943066 6.026778 4.775973 2.174812 4.293040 5.699586 6.613969 6.077860 3.442568 1.092894 4.062705 6.926075 3.922209 2.182439 3.447236 5.736694 4.636476 5.386788 6.332716 6.770861 4.684621 4.729323 5.113736 7.683929 6.856109 4.344078 0.000000 4.750670 4.852238 4.562661 4.925071 4.512680 3.539465 5.941400 5.075914 5.582111 5.829772 5.512859 2.144122 7.109365 6.286966 6.385649 6.828077 5.201817 1.096091 8.235489 7.702269 6.315909 7.486086 4.176446 3.753742 5.960696 6.292045 5.860896 6.260549 2.468848 7.191016 7.019142 7.171271 7.325324 4.346748 0.000000 3.665489 4.655512 3.939035 4.854177 3.816972 2.804313 5.011030 5.194847 5.737986 6.294355 5.396646 2.145201 6.242753 6.760298 6.989841 6.801908 5.035129 1.097126 7.473560 7.714773 6.220575 7.471537 3.579795 2.463969 4.720105 5.463013 5.887716 6.809907 3.112229 6.271248 7.575972 7.933957 7.312873 4.051355 1.869000 0.000000 5.472675 5.122531 4.578042 4.604834 4.937848 5.966760 3.542645 4.950768 4.964252 5.618763 5.885658 7.151804 2.144124 5.605818 5.903504 5.810114 7.048063 8.219712 1.095759 6.929682 7.985589 7.944149 6.046543 6.248229 4.164879 3.766062 5.141616 6.228646 7.296668 2.468767 6.196087 6.673467 5.112610 7.376389 9.110350 8.363273 0.000000 5.581017 5.283091 3.966643 3.976842 4.888392 5.073169 2.815132 4.819456 3.969911 5.561457 6.395294 6.337827 2.145569 4.812372 5.536702 6.614622 7.534016 7.528984 1.097568 7.907505 8.683259 8.857400 4.840481 5.464368 3.582991 2.484571 3.790552 6.422216 6.426124 3.112738 5.237760 6.384236 5.962544 7.656761 8.441052 7.748467 1.867494 0.000000 6.099221 4.642945 6.930327 6.516666 5.789137 8.153463 7.585598 5.190965 7.470151 4.964535 3.438279 8.125592 6.873073 7.316220 6.170949 2.171486 3.924930 8.489990 7.414896 1.095583 3.439313 2.180935 8.998679 8.507009 8.058144 8.471817 8.493267 4.145552 8.063536 6.101476 8.250346 6.386417 2.502699 5.017712 8.725798 8.776820 7.180017 8.302836 0.000000 4.772200 4.634073 6.623529 6.894786 5.135122 7.143403 7.603301 5.838345 8.173820 6.291325 3.434634 6.744027 7.598259 8.518162 7.678703 3.920448 2.170124 6.388031 8.718943 3.438452 1.095422 2.179727 8.233112 7.101476 7.599266 8.617579 9.033230 5.787096 7.071583 6.794097 9.582596 8.232844 5.014573 2.508033 6.446447 6.325088 8.923480 9.585812 4.347440 0.000000 6.173809 5.362211 7.678224 7.603102 6.258948 8.582708 8.503847 6.315290 8.757298 6.368659 3.926112 8.330902 8.082852 8.806386 7.719861 3.443661 3.445559 8.288763 8.931144 2.181328 2.181838 1.095380 9.592159 8.721221 8.714710 9.504383 9.742313 5.580405 8.451979 7.204664 9.820516 8.043958 4.348746 4.352953 8.381788 8.393296 8.856692 9.863953 2.515382 2.514255 0.000000 C20H19NO 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 0 270.22009999999983 AuxInfo=1/0/N:18,19,12,13,22,20,21,14,15,16,17,9,10,6,7,11,4,8,5,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:41O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s4;s8;s2;s6;s7;s9;s10s14;s11;s11;s12;s13;s16;s17;s20s21;s6;s6;s7;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3732334 0.2300651 0.2105580 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= 14535 NPrTT= 74439 LenC2= 13169 LenP2D= 42400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.863919997180 -901.774927255640 0.088992741540 -902.102087557761 -0.327160302122 -902.153792867507 -0.051705309746 -902.251793732221 -0.098000864714 -902.259615067387 -0.007821335166 -902.260304429122 -0.000689361734 -902.260517983621 -0.000213554500 -902.260525106552 -0.000007122931 -902.260538144164 -0.000013037612 -902.260542783622 -0.000004639458 -902.260539892052 0.000002891571 -902.260543753789 -0.000003861737 -902.260543786441 -0.000000032652 -902.260543788177 -0.000000001736 -902.260543788195 -0.000000000018 -902.260543788214 -0.000000000020 -902.260543788241 -0.000000000027 -902.260543788 18 8.975435239904e+02 -5.555589641065e+03 2.026368103030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.88D+02 8.66D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.25D+02 2.17D+00. 123 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.95D-01 5.43D-02. 123 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.71D-04 8.82D-04. 82 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.36D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.78D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.44D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 586 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.348 -16.469 230.297 -2.118 10.909 162.109 478.912 -44.854 475.713 -4.664 54.890 271.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7005.500S Wed May 3 07:23:37 2017 -18.74705 -14.05539 -10.00432 -9.95571 -9.95476 -9.93675 -9.91700 -9.91457 -9.91412 -9.91388 -9.91381 -9.91346 -9.91172 -9.91111 -9.91009 -9.91009 -9.90981 -9.90919 -9.90553 -9.90520 -9.89243 -9.89214 -0.96172 -0.89265 -0.79712 -0.77163 -0.75832 -0.71255 -0.70496 -0.68930 -0.68228 -0.66733 -0.65999 -0.61323 -0.61083 -0.57232 -0.55622 -0.54672 -0.53072 -0.51590 -0.50063 -0.49184 -0.48561 -0.45403 -0.44776 -0.42761 -0.42468 -0.41537 -0.41013 -0.40493 -0.40258 -0.39271 -0.38942 -0.38533 -0.38017 -0.36855 -0.36110 -0.34794 -0.34430 -0.33940 -0.33425 -0.32863 -0.32369 -0.32097 -0.31717 -0.31073 -0.30863 -0.29442 -0.29324 -0.27593 -0.23662 -0.23357 -0.23146 -0.22877 -0.22240 -0.21158 -0.18958 -0.05931 -0.04813 -0.04358 -0.04152 -0.03091 -0.01921 -0.00670 0.07771 0.08443 0.08928 0.09191 0.09896 0.10677 0.10964 0.11424 0.11972 0.12321 0.12838 0.13540 0.13677 0.13749 0.14058 0.14614 0.14896 0.15240 0.15789 0.16038 0.17116 0.18189 0.18648 0.18796 0.19474 0.19762 0.20109 0.20610 0.21257 0.22136 0.22712 0.22767 0.23591 0.24358 0.25605 0.25724 0.26450 0.27022 0.27651 0.28369 0.28813 0.29176 0.29621 0.29997 0.30412 0.31107 0.31529 0.32368 0.32826 0.33880 0.33911 0.34647 0.34902 0.35186 0.35529 0.35722 0.36444 0.36960 0.37152 0.37567 0.38388 0.38776 0.38896 0.39740 0.39958 0.40660 0.40963 0.41774 0.41858 0.42625 0.43528 0.43974 0.44866 0.45621 0.45936 0.47342 0.47982 0.48163 0.49403 0.50625 0.51494 0.51885 0.52903 0.53698 0.54727 0.55770 0.56286 0.57635 0.58013 0.59277 0.59609 0.60610 0.61359 0.62036 0.63221 0.63496 0.64049 0.65666 0.66630 0.67599 0.68358 0.69523 0.70354 0.71508 0.74146 0.77006 0.78966 0.82537 0.83654 0.85781 0.87522 0.88770 0.89445 0.90565 0.92151 0.92535 0.93859 0.94785 0.95648 0.96533 0.97052 1.00029 1.00756 1.01969 1.02576 1.04019 1.06731 1.07143 1.07329 1.10691 1.12009 1.13208 1.14896 1.16040 1.16587 1.18586 1.19430 1.21267 1.22740 1.25039 1.26706 1.28190 1.29068 1.33344 1.35112 1.38683 1.40878 1.45139 1.48929 1.49739 1.56047 1.78387 22.28742 22.33936 22.42170 22.46134 22.51060 22.53833 22.54766 22.55371 22.58698 22.62566 22.63468 22.64782 22.67074 22.67814 22.69489 22.70071 22.70830 22.74709 22.76916 22.80191 31.55862 41.59046 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 C C C C 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 -0.208315 -0.336894 0.084262 0.315633 0.061108 -0.538647 -0.523425 0.213059 -0.423021 -0.334744 0.431183 -0.024264 -0.008008 -0.258743 -0.227759 -0.406228 -0.342430 -0.595379 -0.596327 -0.219185 -0.217864 -0.245297 0.210446 0.230574 0.227933 0.207606 0.239716 0.266814 0.235961 0.232070 0.226941 0.226001 0.268192 0.270528 0.215477 0.224441 0.217528 0.211039 0.229249 0.229856 0.230913 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 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.208315 -0.336894 0.084262 0.315633 0.061108 -0.097627 -0.087886 0.213059 -0.183306 -0.067929 0.431183 0.211696 0.224061 -0.031802 -0.001759 -0.138036 -0.071902 -0.155462 -0.167760 0.010064 0.011992 -0.014383 0.00000 1.86225878e-01 -8.05548743e-01 -6.71868843e-01 2.63348353e+02 -1.64687148e+01 2.30296929e+02 -2.11830703e+00 1.09092435e+01 1.62108837e+02 -12.6203 -5.9076 -0.0003 -0.0003 0.0006 6.2171 22.1949 44.7575 47.9698 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 22.0640 44.7501 47.9078 59.4150 61.2165 68.5528 86.1323 91.7700 125.0556 140.6737 174.4332 191.3126 205.6980 254.3402 274.7491 286.4349 310.8322 339.7857 364.6390 397.0030 408.2138 412.7314 437.1953 471.3482 488.2058 507.7223 522.0448 566.3850 611.5356 613.6771 638.8611 646.1376 656.5678 691.7178 698.3738 734.6880 756.3615 763.8434 767.7810 782.9416 842.3831 858.5360 868.4319 898.2159 902.1151 914.2432 938.6939 942.5750 944.0143 951.9658 961.0162 972.2530 977.0328 980.2970 988.8972 993.5759 1011.0613 1012.0605 1024.7970 1026.2739 1042.7396 1053.2283 1081.9782 1100.0775 1115.6027 1134.0178 1165.2149 1172.0681 1173.6034 1185.3117 1194.7247 1216.5276 1224.1913 1262.9312 1272.0835 1290.1580 1292.7819 1299.5095 1324.9451 1335.2191 1340.1488 1381.2767 1402.8062 1423.7271 1426.4197 1441.6341 1445.4253 1453.7359 1457.5665 1474.2927 1491.4888 1588.8076 1602.0489 1611.3871 1619.9698 1651.4908 1657.6362 1661.7079 2966.9127 2973.5884 3037.9512 3045.8740 3081.9079 3085.2198 3094.7598 3101.5206 3125.0435 3129.6721 3136.7487 3140.0365 3153.1708 3157.8920 3165.6801 3171.2195 3182.3405 3194.3962 3196.3704 4.7146 3.7073 3.3049 3.6134 3.9882 3.0226 4.7570 3.6543 3.5823 2.5445 3.3435 3.7328 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