Gaussian 09 GINC-KIMIK2077 CBGUSER 000182259 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22284.inp" -scrdir="/scratch/" chk=000182259.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 000182259 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 20 7 10 11 32 19 20 17 33 6 7 9 21 8 22 23 24 25 10 12 11 13 14 16 15 26 18 27 17 28 17 29 19 30 19 31 34 35 36 1.4585 1.3721 1.3712 0.9912 1.3723 1.4497 1.3739 0.9882 1.5423 1.5355 1.504 1.1262 1.4992 1.109 1.109 1.1023 1.105 1.4157 1.3971 1.4169 1.3977 1.4007 1.3956 1.3981 1.091 1.3988 1.0927 1.399 1.0863 1.4041 1.0824 1.4075 1.0843 1.4018 1.0832 1.0937 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 19 17 6 6 6 7 7 9 5 5 5 8 8 22 1 1 1 5 5 24 6 6 10 5 5 11 1 1 8 2 2 9 8 8 15 9 9 18 10 10 17 12 12 17 11 11 19 4 4 14 13 13 19 3 3 16 3 3 3 34 34 35 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 10 32 20 33 7 9 21 9 21 21 8 22 23 22 23 23 5 24 25 24 25 25 10 12 12 11 13 13 8 14 14 9 16 16 15 26 26 18 27 27 17 28 28 17 29 29 19 30 30 14 15 15 19 31 31 16 18 18 34 35 36 35 36 36 117.1868 112.2098 118.0465 112.0568 109.3364 112.1142 107.7744 110.3927 107.8611 109.2354 110.6197 110.8548 109.1785 109.5402 110.8004 105.7448 111.664 106.5877 101.3921 113.0731 112.8596 110.4899 120.3088 121.486 118.2047 120.2837 122.4335 117.2828 123.7148 113.9901 122.2807 115.8569 121.3253 122.8178 121.4056 119.5351 119.0592 122.003 119.2658 118.7312 117.0474 121.4731 121.4794 118.3605 120.4922 121.1468 117.4197 122.7244 119.8559 115.1977 122.103 122.6991 118.6652 119.7619 121.5728 112.5915 125.597 121.8115 110.2929 110.2931 101.694 112.0442 111.0325 111.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 32 32 20 20 19 19 19 33 33 7 7 7 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 7 7 21 21 5 5 22 22 23 23 6 6 12 12 6 6 10 10 5 5 13 13 5 5 11 11 1 1 8 8 2 2 9 9 8 8 26 26 9 9 27 27 10 10 28 28 12 12 29 29 11 11 30 30 13 13 31 31 1 1 1 1 1 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 10 10 11 11 19 19 20 20 20 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 5 24 25 8 14 9 16 16 18 34 35 36 14 15 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 11 13 11 13 11 13 10 12 10 12 10 12 1 14 1 14 15 26 15 26 2 16 2 16 18 27 18 27 17 28 17 28 19 30 19 30 17 29 17 29 19 31 19 31 4 15 4 15 4 14 4 14 3 18 3 18 3 16 3 16 39.9253 -84.015 160.3522 -10.3082 171.0456 -179.9341 0.1611 179.9278 -0.057 62.1691 -62.1202 -179.9722 179.8807 -0.309 48.8143 -72.9049 170.9948 171.5796 49.8603 -66.24 -68.1754 170.1054 54.0051 -59.4784 60.7269 -172.9387 176.7361 -63.0586 63.2758 57.4565 177.6618 -56.0038 121.0447 -58.8558 -116.79 63.3095 1.6529 -178.2476 -21.2542 158.4697 101.2359 -79.0402 -142.4794 37.2445 0.798 179.3351 -178.9348 -0.3977 -179.6655 0.2149 0.064 179.9444 0.1604 -179.9364 -179.9341 -0.0309 -179.9967 0.0225 0.1 -179.8808 178.9786 -0.8988 0.3105 -179.5669 179.8815 -0.1193 -0.0165 179.9826 0.3307 -179.9189 -179.5503 0.2001 -0.1188 179.9328 179.8621 -0.0864 179.9185 0.1095 -0.2041 179.9869 179.779 -0.425 0.0303 179.8263 -179.9876 -0.0021 0.0132 179.9987 -179.9487 0.0678 -0.0013 -179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9839 LenP2D= 31788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.17D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00610 0.00786 0.01032 0.01418 0.01457 0.01593 0.01955 0.02009 0.02025 0.02036 0.02038 0.02052 0.02059 0.02065 0.02069 0.02075 0.02081 0.02081 0.02091 0.02093 0.02108 0.02109 0.02117 0.02124 0.03476 0.03699 0.04517 0.05333 0.05414 0.05666 0.06246 0.09106 0.09351 0.09989 0.10594 0.11212 0.11700 0.13784 0.15528 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16070 0.16106 0.16739 0.18484 0.19825 0.22243 0.22411 0.22794 0.23559 0.24442 0.24607 0.24778 0.24951 0.25018 0.25223 0.26196 0.27446 0.27990 0.31018 0.31435 0.31900 0.32029 0.32712 0.32744 0.33153 0.33399 0.33911 0.34385 0.34439 0.34532 0.34757 0.35268 0.35455 0.35730 0.35822 0.36374 0.37569 0.39194 0.40467 0.41347 0.41687 0.42633 0.44127 0.44878 0.45462 0.45726 0.45845 0.46047 0.46467 0.49395 0.49672 0.50063 0.50392 0.51462 0.53327 RFO step: Lambda=-3.22936830D-08. 1 2 3 0.00151836 0.00000105 0.00000000 0.00000062 0.00000007 0.00000007 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 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 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 2.79499 2.65861 2.66278 1.86864 2.65204 2.76824 2.66314 1.86903 2.93186 2.92430 2.87635 2.08689 2.87810 2.09681 2.08973 2.09716 2.08143 2.69148 2.67158 2.69211 2.67100 2.66742 2.66231 2.66577 2.07325 2.67171 2.07217 2.65950 2.06447 2.67945 2.07335 2.67409 2.07171 2.67506 2.06569 2.09252 2.09250 2.07837 2.02839 1.93407 2.04865 1.92694 1.89064 1.97891 1.89769 1.92710 1.87241 1.89401 1.93965 1.90866 1.91357 1.92137 1.92361 1.85505 1.95758 1.89331 1.82364 1.92993 1.94851 1.90715 2.11037 2.12478 2.04794 2.11129 2.13398 2.03776 2.14303 2.01523 2.12474 2.03911 2.11728 2.12680 2.13295 2.07109 2.07912 2.14416 2.07585 2.06317 2.08026 2.09866 2.10426 2.07307 2.10221 2.10787 2.08896 2.12613 2.06809 2.03707 2.13874 2.10737 2.07238 2.09042 2.12039 2.00622 2.18068 2.09628 1.94248 1.94296 1.83475 1.91279 1.91484 1.91460 0.74199 -1.39478 2.85558 -0.19866 2.96355 -3.13636 0.00388 -3.13870 0.00276 1.06543 -1.07409 3.13727 3.14148 -0.00147 0.84432 -1.28046 2.97523 2.98976 0.86499 -1.16251 -1.18512 2.97328 0.94579 -1.06858 1.04727 -3.10861 3.03806 -1.12927 0.99804 0.97716 3.09301 -1.06286 2.19410 -0.96728 -1.96388 1.15793 0.08373 -3.07765 -0.35106 2.77468 1.76629 -1.39116 -2.47613 0.64961 0.00224 3.12194 -3.12418 -0.00447 -3.12928 0.00492 -0.00300 3.13120 -0.01108 3.13188 -3.13393 0.00902 -3.12830 0.01826 -0.00570 3.14085 3.12799 -0.01533 0.00678 -3.13655 3.13664 -0.00388 -0.00637 3.13629 0.00793 3.14119 -3.12625 0.00701 -0.00025 -3.14112 3.13642 -0.00445 3.13861 -0.00165 -0.00124 -3.14150 3.13750 -0.00550 0.00427 -3.13874 3.14148 0.00002 -0.00115 3.14057 -3.13825 0.00321 0.00261 -3.13912 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00022 0.00012 -0.00006 0.00017 0.00017 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00005 -0.00017 -0.00012 0.00001 0.00006 0.00002 0.00000 0.00002 0.00000 0.00008 0.00006 0.00009 0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 -0.00015 0.00009 -0.00020 0.00004 0.00013 -0.00013 0.00016 -0.00011 0.00013 -0.00022 -0.00012 -0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00009 -0.00004 0.00009 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00011 -0.00005 0.00005 -0.00006 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00004 -0.00003 0.00007 0.00007 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00007 -0.00003 0.00007 0.00018 0.00009 -0.00033 0.00002 -0.00004 -0.00008 0.00018 -0.00007 -0.00005 -0.00002 0.00005 0.00006 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00005 0.00000 0.00005 -0.00011 0.00006 0.00004 0.00010 0.00006 -0.00015 0.00004 0.00006 -0.00010 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00015 -0.00004 -0.00011 -0.00001 0.00000 0.00001 0.00014 -0.00007 -0.00007 0.00002 0.00005 -0.00007 0.00001 -0.00006 0.00005 -0.00001 0.00011 -0.00010 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00006 -0.00049 -0.00045 -0.00045 0.00048 0.00044 0.00026 0.00041 -0.00016 -0.00031 0.00031 0.00038 0.00034 0.00007 0.00007 0.00016 0.00015 0.00003 -0.00009 -0.00009 -0.00021 0.00005 0.00004 -0.00007 0.00013 0.00010 0.00009 0.00007 0.00004 0.00003 0.00028 0.00025 0.00024 0.00266 0.00216 0.00263 0.00214 0.00245 0.00196 -0.00015 -0.00016 -0.00001 -0.00002 0.00001 0.00000 -0.00015 -0.00010 -0.00014 -0.00010 0.00006 0.00003 0.00005 0.00002 -0.00028 -0.00043 0.00019 0.00003 0.00040 0.00040 -0.00007 -0.00007 0.00011 0.00008 0.00007 0.00004 -0.00019 -0.00011 -0.00003 0.00005 0.00002 0.00001 0.00005 0.00004 0.00011 0.00010 0.00011 0.00009 0.00001 0.00000 0.00004 0.00004 -0.00005 -0.00005 -0.00004 -0.00003 -0.00008 0.00006 -0.00016 -0.00002 0.00005 -0.00010 0.00007 -0.00009 2.79512 2.65840 2.66265 1.86863 2.65200 2.76826 2.66313 1.86904 2.93177 2.92426 2.87644 2.08687 2.87814 2.09679 2.08973 2.09717 2.08141 2.69159 2.67153 2.69216 2.67094 2.66739 2.66227 2.66576 2.07326 2.67172 2.07218 2.65949 2.06452 2.67947 2.07339 2.67406 2.07178 2.67513 2.06570 2.09254 2.09253 2.07836 2.02841 1.93410 2.04858 1.92690 1.89072 1.97909 1.89777 1.92677 1.87243 1.89398 1.93958 1.90884 1.91350 1.92132 1.92359 1.85510 1.95765 1.89328 1.82363 1.92988 1.94852 1.90717 2.11032 2.12477 2.04799 2.11118 2.13405 2.03779 2.14313 2.01528 2.12458 2.03915 2.11734 2.12670 2.13297 2.07109 2.07910 2.14417 2.07587 2.06314 2.08042 2.09862 2.10415 2.07307 2.10221 2.10788 2.08910 2.12606 2.06802 2.03709 2.13879 2.10730 2.07239 2.09036 2.12043 2.00621 2.18079 2.09619 1.94246 1.94293 1.83471 1.91277 1.91489 1.91466 0.74151 -1.39523 2.85513 -0.19818 2.96399 -3.13611 0.00429 -3.13886 0.00245 1.06574 -1.07372 3.13762 3.14155 -0.00140 0.84448 -1.28031 2.97527 2.98968 0.86489 -1.16272 -1.18507 2.97332 0.94571 -1.06845 1.04737 -3.10851 3.03813 -1.12923 0.99807 0.97744 3.09326 -1.06262 2.19675 -0.96512 -1.96125 1.16007 0.08618 -3.07569 -0.35121 2.77452 1.76628 -1.39117 -2.47613 0.64960 0.00209 3.12184 -3.12432 -0.00457 -3.12922 0.00495 -0.00295 3.13122 -0.01135 3.13144 -3.13374 0.00905 -3.12789 0.01866 -0.00578 3.14078 3.12810 -0.01526 0.00685 -3.13651 3.13645 -0.00399 -0.00640 3.13635 0.00794 3.14119 -3.12620 0.00705 -0.00014 -3.14102 3.13652 -0.00436 3.13862 -0.00164 -0.00120 -3.14146 3.13745 -0.00555 0.00423 -3.13877 3.14141 0.00008 -0.00130 3.14055 -3.13819 0.00311 0.00268 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.006241 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.866100e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 20 7 10 11 32 19 20 17 33 6 7 9 21 8 22 23 24 25 10 12 11 13 14 16 15 26 18 27 17 28 17 29 19 30 19 31 34 35 36 1.479 1.4069 1.4091 0.9888 1.4034 1.4649 1.4093 0.989 1.5515 1.5475 1.5221 1.1043 1.523 1.1096 1.1058 1.1098 1.1014 1.4243 1.4137 1.4246 1.4134 1.4115 1.4088 1.4107 1.0971 1.4138 1.0965 1.4073 1.0925 1.4179 1.0972 1.4151 1.0963 1.4156 1.0931 1.1073 1.1073 1.0998 -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|-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 7 11 19 17 6 6 6 7 7 9 5 5 5 8 8 22 1 1 1 5 5 24 6 6 10 5 5 11 1 1 8 2 2 9 8 8 15 9 9 18 10 10 17 12 12 17 11 11 19 4 4 14 13 13 19 3 3 16 3 3 3 34 34 35 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 10 32 20 33 7 9 21 9 21 21 8 22 23 22 23 23 5 24 25 24 25 25 10 12 12 11 13 13 8 14 14 9 16 16 15 26 26 18 27 27 17 28 28 17 29 29 19 30 30 14 15 15 19 31 31 16 18 18 34 35 36 35 36 36 116.2184 110.8142 117.3788 110.4053 108.326 113.3831 108.7294 110.4145 107.2814 108.519 111.134 109.3582 109.6397 110.0866 110.2147 106.2866 112.1613 108.4787 104.4868 110.5768 111.6414 109.2719 120.9152 121.7408 117.3381 120.9678 122.2682 116.7549 122.7868 115.4639 121.7384 116.8323 121.3111 121.8566 122.2092 118.6645 119.125 122.851 118.9377 118.2107 119.1904 120.2444 120.5652 118.7784 120.4477 120.7722 119.6887 121.8182 118.4931 116.7155 122.541 120.7434 118.7388 119.772 121.4892 114.9479 124.9439 120.1081 111.2957 111.3235 105.1232 109.595 109.7122 109.6986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 32 32 20 20 19 19 19 33 33 7 7 7 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 7 7 21 21 5 5 22 22 23 23 6 6 12 12 6 6 10 10 5 5 13 13 5 5 11 11 1 1 8 8 2 2 9 9 8 8 26 26 9 9 27 27 10 10 28 28 12 12 29 29 11 11 30 30 13 13 31 1 1 1 1 1 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 10 10 11 11 19 19 20 20 20 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 5 24 25 8 14 9 16 16 18 34 35 36 14 15 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 11 13 11 13 11 13 10 12 10 12 10 12 1 14 1 14 15 26 15 26 2 16 2 16 18 27 18 27 17 28 17 28 19 30 19 30 17 29 17 29 19 31 19 31 4 15 4 15 4 14 4 14 3 18 3 18 3 16 3 42.513 -79.9151 163.6126 -11.3822 169.799 -179.7005 0.2221 -179.8345 0.158 61.0446 -61.5411 179.7526 179.9936 -0.0844 48.376 -73.3649 170.4683 171.3009 49.56 -66.6068 -67.9026 170.3566 54.1897 -61.2251 60.0041 -178.11 174.0683 -64.7025 57.1834 55.9874 177.2167 -60.8975 125.7126 -55.4211 -112.5221 66.3443 4.7974 -176.3363 -20.1142 158.9774 101.201 -79.7074 -141.8719 37.2197 0.1281 178.8741 -179.0023 -0.2563 -179.2947 0.2821 -0.172 179.4048 -0.6346 179.4433 -179.5611 0.5168 -179.2381 1.0461 -0.3267 179.9575 179.2208 -0.8786 0.3884 -179.711 179.7163 -0.2222 -0.3651 179.6964 0.4541 179.9768 -179.1209 0.4018 -0.0142 -179.9727 179.7035 -0.255 179.8291 -0.0944 -0.0711 -179.9947 179.7657 -0.3153 0.2445 -179.8365 179.9938 0.001 -0.0656 179.9415 -179.8083 0.1838 0.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735727 0.000000 7.830827 4.724606 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AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756978 0.000000 7.938621 4.832371 0.000000 4.779320 8.676418 12.205128 0.000000 2.511768 2.844275 5.782525 6.473810 0.000000 2.971181 4.041082 6.582540 5.777916 1.551472 0.000000 1.479046 3.850683 6.491659 6.097324 1.547474 2.512273 0.000000 2.485557 5.058086 8.050183 4.255341 2.535858 1.523023 2.845538 0.000000 3.840367 2.413956 4.261302 7.968222 1.522097 2.568713 2.520840 3.899864 0.000000 1.406878 5.317935 8.574086 3.695250 2.861094 2.564580 2.450610 1.424269 4.340528 0.000000 4.800038 1.409081 3.680715 8.955181 2.564719 3.713868 3.572695 4.996283 1.424602 5.386794 0.000000 3.739725 6.160064 9.115888 3.745593 3.843809 2.565874 4.254887 1.413738 5.111029 2.424169 6.154468 0.000000 4.577347 3.690674 3.757343 8.617684 2.571330 3.144947 3.173845 4.519396 1.413431 5.039420 2.416651 5.649522 0.000000 2.383142 6.550112 9.979589 2.397905 4.253454 3.870814 3.718493 2.477117 5.744506 1.411540 6.744088 2.816593 6.434542 0.000000 4.225143 7.262713 10.454563 2.479153 4.978100 3.872496 5.107464 2.472773 6.354987 2.820632 7.381448 1.410663 6.927863 2.455857 0.000000 6.089666 2.456347 2.376393 10.319041 3.869019 4.897172 4.761250 6.276928 2.476471 6.719564 1.408835 7.398062 2.805256 8.096567 8.676455 0.000000 3.680894 7.417426 10.830483 1.409275 5.127371 4.370105 4.876359 2.847211 6.606822 2.431210 7.621378 2.434396 7.250420 1.407348 1.417903 8.970313 0.000000 5.920307 4.231639 2.499837 10.030191 3.883555 4.485034 4.473354 5.907675 2.482870 6.448137 2.822950 6.986080 1.413807 7.843958 8.296316 2.452749 8.660117 0.000000 6.564285 3.741273 1.403401 10.802867 4.383673 5.209294 5.127079 6.660882 2.861675 7.171837 2.441730 7.758593 2.434604 8.578137 9.080649 1.415068 9.430372 1.415582 0.000000 8.721559 6.152488 1.464890 12.917788 6.663997 7.299363 7.250114 8.763739 5.167292 9.323936 4.890918 9.783309 4.303392 10.722766 11.128410 3.718343 11.542668 2.891286 2.450770 0.000000 2.700737 2.307535 6.195101 6.427888 1.104333 2.174149 2.151639 2.832326 2.145717 3.026099 2.613436 4.029337 3.453446 4.281740 5.053534 4.020710 5.141026 4.628232 4.843977 7.244090 0.000000 3.509024 4.701049 6.364992 6.259492 2.186204 1.109581 2.856811 2.170609 2.741844 3.165661 4.056931 3.015752 2.774561 4.422620 4.313715 5.034676 4.873367 4.067699 5.037551 6.873375 3.085280 0.000000 3.917692 3.957052 6.553421 6.254404 2.187063 1.105840 3.473768 2.169426 2.875425 3.393821 3.734537 2.748059 3.522223 4.583197 4.123679 4.846027 4.862972 4.692500 5.245512 7.330954 2.468204 1.772645 0.000000 2.111790 4.645280 6.456059 6.363997 2.198505 2.756957 1.109769 3.143822 2.817959 2.872208 4.067761 4.467661 2.946390 4.072747 5.332274 5.070206 5.156100 4.218180 5.129990 7.002199 3.084277 2.655800 3.806242 0.000000 2.053245 3.661791 6.322955 6.830717 2.205688 3.491742 1.101447 3.872033 2.770081 3.310413 3.481933 5.279466 3.486279 4.434451 6.066900 4.573647 5.700655 4.583745 5.035612 7.154136 2.513223 3.857465 4.345617 1.803234 0.000000 4.640289 6.347056 9.001993 4.639986 4.218077 2.761338 4.908867 2.165715 5.269510 3.419426 6.262476 1.097117 5.707860 3.913658 2.167990 7.404861 3.427444 6.944145 7.702670 9.623145 4.438535 3.059105 2.570666 5.062414 5.949332 0.000000 4.366595 4.576487 4.650762 8.135621 2.776072 2.956518 3.086479 4.172276 2.167961 4.701249 3.415331 5.235574 1.096546 6.035777 6.463760 3.901712 6.792787 2.160317 3.420490 4.951031 3.828395 2.264529 3.525512 2.525616 3.620640 5.317146 0.000000 2.587413 7.000447 10.494426 2.615865 4.857367 4.740826 4.048296 3.463222 6.313767 2.177012 7.253385 3.909046 7.019924 1.092472 3.447671 8.597325 2.176649 8.404861 9.107102 11.251352 4.833161 5.277746 5.518715 4.416270 4.548438 5.006104 6.643725 0.000000 5.322156 8.155427 11.288594 2.748272 5.958652 4.747564 6.179221 3.462336 7.281584 3.917789 8.284714 2.182289 7.812682 3.451819 1.097169 9.551514 2.192277 9.147016 9.937517 11.933547 6.014806 5.120071 4.836958 6.369581 7.151824 2.500680 7.327661 4.357790 0.000000 6.918648 2.732715 2.548801 11.122761 4.758026 5.822173 5.657329 7.161340 3.476629 7.574632 2.194380 8.254971 3.901355 8.919171 9.513074 1.096301 9.795619 3.435196 2.164356 4.010781 4.718850 6.050481 5.676552 6.060961 5.362381 8.246338 4.997705 9.387433 10.373329 0.000000 6.613366 5.324265 2.798912 10.598814 4.745548 5.163802 5.188187 6.540419 3.461208 7.102262 3.915839 7.551409 2.174521 8.466030 8.848883 3.452559 9.243367 1.093115 2.194378 2.597843 5.588120 4.547178 5.410538 4.728678 5.346058 7.464262 2.475013 9.029718 9.663203 4.347249 0.000000 5.684485 0.988843 4.774749 9.562103 3.830260 4.994856 4.789407 6.018565 3.255316 6.273082 1.988354 7.076386 4.402367 7.470300 8.168932 2.508212 8.328774 4.691151 3.914427 6.187946 3.267117 5.633088 4.820073 5.571583 4.490825 7.218107 5.371259 7.886332 9.034414 2.359911 5.772431 0.000000 5.605761 9.276046 12.762049 0.989047 7.084389 6.226302 6.851337 4.720113 8.556571 4.411082 9.547823 3.928359 9.176406 3.235291 2.531073 10.900180 1.983991 10.578679 11.366754 13.453937 7.041626 6.672391 6.581226 7.088989 7.647285 4.651333 8.671840 3.585621 2.378206 11.704496 11.124117 10.154364 0.000000 8.788217 6.425652 2.133136 12.726741 6.656698 7.059845 7.347275 8.538736 5.214383 9.237400 5.118565 9.441871 4.226884 10.630676 10.809505 4.085955 11.338930 2.874495 2.772153 1.107312 7.305807 6.534680 7.017535 7.032606 7.416298 9.179037 4.740616 11.243695 11.546160 4.508205 2.389878 6.551623 13.196292 0.000000 8.490312 6.429527 2.133474 12.788172 6.661952 7.356541 7.015516 8.749820 5.223317 9.185294 5.124141 9.835801 4.234630 10.555297 11.131415 4.090325 11.445134 2.879627 2.776094 1.107305 7.329114 6.864854 7.550627 6.655871 6.863499 9.769461 4.750026 11.011393 11.979621 4.511065 2.392136 6.554799 13.369560 1.809607 0.000000 9.738208 6.879958 2.048462 13.973303 7.659580 8.330287 8.266019 9.806478 6.146127 10.366029 5.712743 10.819292 5.368477 11.768269 12.173492 4.424574 12.595612 3.963725 3.327639 1.099828 8.171092 7.939362 8.309448 8.057790 8.109420 10.635122 6.047196 12.285518 12.970832 4.474630 3.691721 6.781775 14.509943 1.804803 1.804647 0.000000 1.0958616 0.1256139 0.1226281 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= 221 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9773 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.686900599914 -918.791949797818 -0.105049197904 -918.978336386821 -0.186386589002 -918.986586349327 -0.008249962506 -918.996610960805 -0.010024611478 -918.997833691253 -0.001222730448 -918.997854301350 -0.000020610097 -918.997863073875 -0.000008772525 -918.997808214047 0.000054859827 -918.997808206089 0.000000007959 -918.997808485041 -0.000000278952 -918.997808576847 -0.000000091806 -918.997808585014 -0.000000008167 -918.997808585186 -0.000000000172 -918.997808585219 -0.000000000033 -918.997808585194 0.000000000025 -918.997808585 16 9.155021761287e+02 -5.080324517650e+03 1.778893133976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47490641e+00 8.88364186e-01 6.41861178e-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 8 8 8 8 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 0.002241263 -0.010827171 -0.011121119 -0.009305093 -0.026256380 0.014254107 0.014797464 -0.002314251 0.002849878 -0.029075594 -0.003589779 -0.003416928 -0.002136581 -0.008519580 0.006550064 0.006410653 0.003922045 0.004378868 -0.000179322 -0.009665519 -0.004966948 0.002046073 -0.000866899 -0.001425093 0.000203328 -0.003768606 0.002083913 -0.009764966 0.001334702 0.002805668 0.003145233 0.007551637 -0.004706526 -0.002028342 0.003673078 0.004663296 -0.006079623 0.003950228 -0.003408092 0.001033222 0.005193020 0.007307206 0.002507112 0.000793330 0.000641462 -0.008554012 0.006974798 -0.004666961 0.003429294 -0.001817343 -0.002944428 0.003964190 0.004465771 -0.002154331 -0.001210598 -0.008190018 0.004532509 0.008423488 -0.009132020 0.006094175 0.002823883 0.010299967 -0.007901883 0.002782670 -0.000558075 -0.001371429 -0.000576556 -0.000182074 -0.001610054 0.006000711 0.003785215 -0.000525391 0.006873712 0.004949907 0.001273215 0.002461859 0.001815295 0.002827738 -0.001414846 0.001850111 -0.000974745 -0.001049806 -0.001718962 -0.002302761 -0.007297408 0.003879710 0.005637369 0.005119692 -0.004035343 0.002872578 0.003258128 0.005427431 -0.002862616 -0.002063492 0.001976111 -0.001324467 0.000314695 0.000016120 -0.000036419 -0.000718162 0.009012885 0.000599426 0.000169795 0.003942247 -0.008154019 0.003447937 0.006628413 -0.003497262 0.029075594 0.006331321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.008423381215 -919.008461998971 -0.000038617756 -919.008461830799 0.000000168172 -919.008462189159 -0.000000358360 -919.008462214166 -0.000000025007 -919.008462218761 -0.000000004595 -919.008462218917 -0.000000000156 -919.008462218999 -0.000000000083 -919.008462219 8 9.145900458353e+02 -5.041049601070e+03 1.759737438786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 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 -18.797974 -18.797807 -18.783766 -18.778687 -9.974261 -9.971916 -9.959944 -9.955768 -9.954259 -9.945294 -9.913951 -9.913496 -9.909556 -9.909294 -9.907681 -9.902747 -9.902137 -9.900950 -9.897750 -9.889458 -0.975925 -0.973101 -0.960840 -0.956307 -0.785040 -0.769153 -0.739311 -0.693585 -0.681651 -0.676870 -0.664604 -0.635205 -0.599851 -0.580992 -0.573268 -0.546425 -0.533564 -0.513260 -0.502395 -0.479446 -0.465240 -0.445969 -0.442562 -0.426385 -0.420379 -0.417633 -0.413316 -0.390886 -0.388133 -0.387565 -0.377185 -0.374952 -0.361909 -0.358536 -0.348873 -0.342069 -0.336564 -0.334365 -0.322904 -0.317231 -0.314700 -0.296352 -0.294879 -0.289305 -0.279593 -0.270823 -0.257008 -0.253657 -0.210752 -0.194372 -0.191023 -0.177801 -0.041602 -0.027937 -0.024423 -0.011059 0.027443 0.037561 0.039019 0.065984 0.080466 0.085558 0.094760 0.099133 0.100258 0.112238 0.120816 0.125965 0.134978 0.140457 0.149725 0.156531 0.160404 0.163629 0.169233 0.175217 0.181848 0.182219 0.187462 0.190976 0.193797 0.202574 0.215063 0.222149 0.226577 0.235200 0.241006 0.252583 0.264558 0.272418 0.273676 0.282759 0.286349 0.291609 0.297386 0.307277 0.311770 0.315835 0.318423 0.327482 0.334062 0.345750 0.348231 0.356725 0.361716 0.366169 0.374747 0.377091 0.384664 0.393392 0.400818 0.406345 0.408279 0.414226 0.419878 0.421316 0.425908 0.431693 0.435281 0.439671 0.444340 0.449030 0.458628 0.470759 0.480903 0.494859 0.501971 0.520703 0.525759 0.532053 0.550250 0.561794 0.591194 0.594206 0.603783 0.612475 0.626198 0.633003 0.659191 0.673887 0.690535 0.704038 0.717007 0.727331 0.741400 0.746054 0.751728 0.772071 0.783680 0.785034 0.800831 0.846140 0.860491 0.864214 0.883533 0.888291 0.898743 0.917549 0.928489 0.940469 0.956923 0.974237 0.977996 0.994602 0.999156 1.011050 1.036430 1.040718 1.045167 1.062329 1.076404 1.088133 1.107471 1.128217 1.140348 1.163081 1.172569 1.184103 1.201089 1.219187 1.261677 1.271866 1.330712 1.336319 1.409520 1.427289 1.456255 1.512961 1.710142 1.713656 1.785460 1.815496 22.270323 22.363865 22.506698 22.521845 22.534848 22.557320 22.580886 22.591550 22.631785 22.665233 22.688443 22.701926 22.715367 22.724747 22.786101 22.791386 41.511315 41.522517 41.556043 41.578643 29.116913 29.116516 29.117055 29.116172 15.956040 15.957057 15.957469 15.958346 15.955432 15.958330 15.953541 15.954927 15.953160 15.956720 15.954297 15.954595 15.955099 15.956305 15.954848 15.953162 2.563510 2.552490 2.573756 2.506721 1.570348 1.588123 1.509518 1.642897 1.702895 1.726744 1.692370 1.687403 1.630494 1.553180 1.696295 1.525871 1.682660 1.565390 1.628643 1.485415 1.403639 1.461290 1.335981 1.489092 1.477155 1.170039 1.444002 1.359237 1.439742 1.264094 1.293359 1.262837 1.297270 1.367553 1.447993 1.416449 1.665469 1.466318 1.895902 1.583877 1.753731 1.756572 2.038865 1.961410 1.565249 1.712248 1.781599 1.623336 1.639894 1.665639 1.700445 1.714030 1.469246 1.499012 1.748353 1.739373 1.456751 1.938327 1.523767 2.061793 1.434980 1.258488 1.650986 1.421665 1.708336 1.624908 1.163269 1.361906 1.420409 1.376563 1.532466 1.390733 1.432667 1.185915 1.783616 1.724726 1.730601 1.420739 1.967202 1.659147 1.786753 1.640508 1.860477 1.205787 1.168656 1.350685 1.270458 1.699327 1.706127 1.519093 1.572744 1.433018 1.468417 1.620617 1.936530 1.514995 1.396741 1.535030 1.393777 1.618418 1.556127 1.415486 1.617429 1.751315 1.752782 1.850337 1.933518 1.755395 1.965101 1.910118 2.166121 2.026564 2.089137 1.893527 1.768339 1.663165 2.158687 1.997988 1.756530 2.060353 2.198453 1.833435 2.007616 2.097458 1.923243 1.767370 2.035820 2.038670 1.843089 1.822682 2.145404 2.310205 2.241137 2.177192 2.907214 2.423342 2.705442 3.226377 2.222515 2.047389 2.514928 2.595343 2.597359 2.472510 2.524414 2.404957 2.459331 2.356964 2.669661 2.314081 2.397896 3.006138 2.747057 2.832054 2.928917 2.758548 2.972755 2.825649 2.740579 2.830426 2.878680 2.841160 3.055803 2.828525 2.883413 2.843212 2.777779 2.524580 2.810914 2.833174 2.902094 2.771165 2.804044 2.848013 2.889543 2.684718 2.995533 2.920936 2.846395 2.786354 2.852588 2.681236 2.763342 2.787816 2.935144 2.929218 2.926626 3.037780 5.076984 5.078374 5.383627 5.359653 57.409043 57.406159 57.391379 57.407615 57.406766 57.401345 57.406460 57.407630 57.410259 57.403051 57.395680 57.390217 57.388785 57.398374 57.383850 57.383115 105.845706 105.845832 105.841534 105.841360 9.145900458353D+02 PT3828.700S 2017-10-17T11:33:01.000+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 O O O O 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 -0.239371 -0.436721 -0.260225 -0.431468 -0.262283 -0.591389 -0.371820 0.381195 0.378813 0.199926 0.135258 -0.386434 -0.372133 -0.540826 -0.463489 -0.580223 0.349339 -0.436102 0.369117 -0.538248 0.302312 0.227918 0.239704 0.212672 0.238011 0.233525 0.234341 0.278725 0.223836 0.253843 0.244936 0.363837 0.350706 0.224144 0.224458 0.244116 0.00000 -9.97192 -9.95994 -9.95577 -9.95426 -9.94529 -9.91395 -9.91350 -9.90956 -9.90929 -9.90768 -9.90275 -9.90214 -9.90095 -9.89775 -9.88946 -0.97592 -0.97310 -0.96084 -0.95631 -0.78504 -0.76915 -0.73931 -0.69358 -0.68165 -0.67687 -0.66460 -0.63521 -0.59985 -0.58099 -0.57327 -0.54643 -0.53356 -0.51326 -0.50240 -0.47945 -0.46524 -0.44597 -0.44256 -0.42638 -0.42038 -0.41763 -0.41332 -0.39089 -0.38813 -0.38757 -0.37719 -0.37495 -0.36191 -0.35854 -0.34887 -0.34207 -0.33656 -0.33436 -0.32290 -0.31723 -0.31470 -0.29635 -0.29488 -0.28930 -0.27959 -0.27082 -0.25701 -0.25366 -0.21075 -0.19437 -0.19102 -0.17780 -0.04160 -0.02794 -0.02442 -0.01106 0.02744 0.03756 0.03902 0.06598 0.08047 0.08556 0.09476 0.09913 0.10026 0.11224 0.12082 0.12597 0.13498 0.14046 0.14973 0.15653 0.16040 0.16363 0.16923 0.17522 0.18185 0.18222 0.18746 0.19098 0.19380 0.20257 0.21506 0.22215 0.22658 0.23520 0.24101 0.25258 0.26456 0.27242 0.27368 0.28276 0.28635 0.29161 0.29739 0.30728 0.31177 0.31583 0.31842 0.32748 0.33406 0.34575 0.34823 0.35672 0.36172 0.36617 0.37475 0.37709 0.38466 0.39339 0.40082 0.40634 0.40828 0.41423 0.41988 0.42132 0.42591 0.43169 0.43528 0.43967 0.44434 0.44903 0.45863 0.47076 0.48090 0.49486 0.50197 0.52070 0.52576 0.53205 0.55025 0.56179 0.59119 0.59421 0.60378 0.61248 0.62620 0.63300 0.65919 0.67389 0.69053 0.70404 0.71701 0.72733 0.74140 0.74605 0.75173 0.77207 0.78368 0.78503 0.80083 0.84614 0.86049 0.86421 0.88353 0.88829 0.89874 0.91755 0.92849 0.94047 0.95692 0.97424 0.97800 0.99460 0.99916 1.01105 1.03643 1.04072 1.04517 1.06233 1.07640 1.08813 1.10747 1.12822 1.14035 1.16308 1.17257 1.18410 1.20109 1.21919 1.26168 1.27187 1.33071 1.33632 1.40952 1.42729 1.45626 1.51296 1.71014 1.71366 1.78546 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0.229556 0.228987 0.271979 0.216993 0.243622 0.241054 0.361618 0.350700 0.222067 0.222301 0.245502 0.00000 1.48868774e+00 1.06045544e+00 6.09550700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7839 2.6954 1.5493 4.8973 -100.0299 -108.4407 -115.6729 -4.7340 -13.6957 -4.0105 8.0179 -0.3928 -7.6250 -4.7340 -13.6957 -4.0105 23.9919 -27.6529 7.6125 45.8398 96.3924 53.7952 -0.0847 -4.1328 12.7761 -37.6584 -8322.1486 -769.4701 -603.1337 -64.7603 -576.5502 -100.2822 -53.5015 58.1346 -6.3056 -1572.9059 -1700.3822 -204.8188 -41.8963 38.6620 -56.5470 0 -919.0084622 9.766E-9 1.929E-5 5.9610952,-0.2920659,-5.6690293,-3.5196424,-10.1824281,-2.9817064 C01 [X(C16H16O4)] 1.4886877 1.0604554 0.6095507 @ -0.000074563 0.000037428 0.000004018 0.000002695 0.000005765 -0.000010603 0.000011914 -0.000011781 0.000018595 -0.000018365 -0.000013103 -0.000012983 -0.000047232 -0.000006998 0.000010764 0.000019063 0.000009331 -0.000002211 0.000055072 -0.000005990 0.000029465 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0.000000435 -0.000007523 0.000001146 -0.000006548 -0.000002186 -0.000005446 0.000000730 256.16879999999986 AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000182259 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22914.inp" -scrdir="/scratch/" chk=000182259-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 000182259 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000069 0.000021 0.027539 0.009046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.543700e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.7136639714 232 544 232 72 72 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 36 36 36 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 0 256.16879999999986 AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756978 0.000000 7.938621 4.832371 0.000000 4.779320 8.676418 12.205128 0.000000 2.511768 2.844275 5.782526 6.473810 0.000000 2.971181 4.041083 6.582541 5.777916 1.551472 0.000000 1.479045 3.850683 6.491659 6.097323 1.547474 2.512273 0.000000 2.485557 5.058087 8.050183 4.255341 2.535858 1.523023 2.845538 0.000000 3.840367 2.413956 4.261303 7.968222 1.522097 2.568713 2.520839 3.899864 0.000000 1.406878 5.317935 8.574086 3.695249 2.861094 2.564580 2.450610 1.424269 4.340528 0.000000 4.800039 1.409081 3.680715 8.955181 2.564719 3.713868 3.572695 4.996283 1.424603 5.386795 0.000000 3.739724 6.160064 9.115889 3.745593 3.843809 2.565874 4.254887 1.413738 5.111029 2.424169 6.154468 0.000000 4.577347 3.690674 3.757343 8.617683 2.571330 3.144947 3.173846 4.519396 1.413432 5.039420 2.416651 5.649522 0.000000 2.383142 6.550112 9.979589 2.397904 4.253454 3.870814 3.718492 2.477117 5.744506 1.411540 6.744088 2.816593 6.434542 0.000000 4.225142 7.262713 10.454563 2.479153 4.978100 3.872496 5.107464 2.472773 6.354987 2.820632 7.381448 1.410663 6.927863 2.455858 0.000000 6.089666 2.456347 2.376393 10.319040 3.869019 4.897172 4.761250 6.276928 2.476471 6.719564 1.408835 7.398062 2.805256 8.096567 8.676455 0.000000 3.680893 7.417426 10.830483 1.409275 5.127371 4.370105 4.876358 2.847211 6.606822 2.431209 7.621378 2.434396 7.250420 1.407347 1.417903 8.970313 0.000000 5.920307 4.231639 2.499838 10.030191 3.883555 4.485034 4.473353 5.907674 2.482870 6.448137 2.822950 6.986080 1.413806 7.843958 8.296316 2.452750 8.660117 0.000000 6.564285 3.741274 1.403401 10.802867 4.383673 5.209294 5.127079 6.660882 2.861675 7.171837 2.441730 7.758594 2.434604 8.578137 9.080649 1.415069 9.430372 1.415582 0.000000 8.721558 6.152488 1.464890 12.917787 6.663997 7.299362 7.250113 8.763739 5.167292 9.323936 4.890917 9.783309 4.303392 10.722766 11.128410 3.718343 11.542667 2.891286 2.450769 0.000000 2.700736 2.307535 6.195101 6.427888 1.104332 2.174149 2.151639 2.832326 2.145717 3.026099 2.613437 4.029337 3.453446 4.281740 5.053533 4.020710 5.141025 4.628232 4.843977 7.244090 0.000000 3.509024 4.701049 6.364992 6.259492 2.186205 1.109581 2.856811 2.170608 2.741844 3.165661 4.056931 3.015753 2.774561 4.422620 4.313715 5.034676 4.873367 4.067698 5.037552 6.873374 3.085280 0.000000 3.917691 3.957052 6.553422 6.254403 2.187063 1.105840 3.473768 2.169425 2.875426 3.393821 3.734538 2.748059 3.522223 4.583197 4.123679 4.846027 4.862971 4.692501 5.245513 7.330955 2.468204 1.772645 0.000000 2.111790 4.645279 6.456059 6.363997 2.198504 2.756957 1.109769 3.143822 2.817958 2.872208 4.067760 4.467661 2.946390 4.072747 5.332274 5.070205 5.156099 4.218179 5.129990 7.002198 3.084277 2.655801 3.806242 0.000000 2.053246 3.661791 6.322954 6.830717 2.205687 3.491742 1.101447 3.872033 2.770080 3.310413 3.481933 5.279466 3.486279 4.434451 6.066900 4.573647 5.700655 4.583744 5.035611 7.154135 2.513222 3.857466 4.345617 1.803233 0.000000 4.640289 6.347056 9.001994 4.639986 4.218078 2.761338 4.908867 2.165715 5.269511 3.419426 6.262476 1.097117 5.707860 3.913658 2.167989 7.404861 3.427444 6.944145 7.702671 9.623145 4.438535 3.059105 2.570666 5.062414 5.949332 0.000000 4.366594 4.576487 4.650762 8.135620 2.776072 2.956517 3.086479 4.172275 2.167961 4.701249 3.415331 5.235574 1.096546 6.035777 6.463759 3.901712 6.792786 2.160316 3.420490 4.951031 3.828395 2.264529 3.525512 2.525616 3.620640 5.317146 0.000000 2.587413 7.000447 10.494427 2.615864 4.857367 4.740826 4.048296 3.463223 6.313767 2.177013 7.253386 3.909047 7.019924 1.092472 3.447671 8.597325 2.176649 8.404860 9.107102 11.251351 4.833161 5.277746 5.518715 4.416270 4.548439 5.006104 6.643725 0.000000 5.322156 8.155427 11.288594 2.748272 5.958652 4.747564 6.179221 3.462337 7.281584 3.917789 8.284715 2.182289 7.812682 3.451819 1.097169 9.551515 2.192278 9.147015 9.937518 11.933547 6.014806 5.120071 4.836959 6.369582 7.151824 2.500680 7.327661 4.357790 0.000000 6.918648 2.732715 2.548801 11.122761 4.758026 5.822173 5.657330 7.161340 3.476629 7.574633 2.194379 8.254971 3.901354 8.919172 9.513074 1.096301 9.795618 3.435196 2.164356 4.010781 4.718851 6.050481 5.676553 6.060961 5.362381 8.246339 4.997705 9.387434 10.373329 0.000000 6.613366 5.324265 2.798912 10.598813 4.745548 5.163802 5.188187 6.540418 3.461208 7.102262 3.915839 7.551409 2.174521 8.466030 8.848883 3.452559 9.243367 1.093115 2.194378 2.597843 5.588120 4.547178 5.410538 4.728678 5.346057 7.464262 2.475013 9.029718 9.663203 4.347248 0.000000 5.684484 0.988842 4.774749 9.562102 3.830260 4.994856 4.789407 6.018565 3.255315 6.273082 1.988353 7.076385 4.402366 7.470300 8.168932 2.508212 8.328773 4.691151 3.914427 6.187945 3.267118 5.633088 4.820073 5.571582 4.490824 7.218107 5.371258 7.886332 9.034414 2.359911 5.772430 0.000000 5.605760 9.276047 12.762050 0.989047 7.084388 6.226302 6.851337 4.720113 8.556571 4.411082 9.547823 3.928359 9.176406 3.235291 2.531073 10.900180 1.983991 10.578678 11.366754 13.453936 7.041626 6.672391 6.581226 7.088989 7.647285 4.651333 8.671840 3.585621 2.378206 11.704496 11.124116 10.154364 0.000000 8.788217 6.425652 2.133137 12.726741 6.656699 7.059846 7.347276 8.538736 5.214384 9.237400 5.118565 9.441872 4.226885 10.630677 10.809505 4.085955 11.338930 2.874496 2.772153 1.107312 7.305808 6.534680 7.017536 7.032606 7.416298 9.179038 4.740616 11.243695 11.546161 4.508205 2.389878 6.551623 13.196293 0.000000 8.490312 6.429527 2.133474 12.788172 6.661952 7.356540 7.015516 8.749819 5.223317 9.185294 5.124141 9.835801 4.234630 10.555297 11.131414 4.090325 11.445134 2.879628 2.776093 1.107305 7.329114 6.864854 7.550627 6.655870 6.863499 9.769462 4.750025 11.011393 11.979621 4.511064 2.392136 6.554799 13.369560 1.809607 0.000000 9.738208 6.879959 2.048462 13.973303 7.659580 8.330287 8.266019 9.806479 6.146128 10.366030 5.712743 10.819293 5.368478 11.768269 12.173492 4.424575 12.595612 3.963726 3.327640 1.099829 8.171093 7.939362 8.309449 8.057790 8.109420 10.635123 6.047197 12.285518 12.970833 4.474630 3.691722 6.781775 14.509944 1.804803 1.804647 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,12,15,18,13,6,14,16,7,8,5,17,19,9,11,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:36OOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s8;s2s9;s8;s9;s10;s12;s11;s4s14s15;s13;s3s16s18;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s18;s2;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0958616 0.1256139 0.1226281 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= 11628 NPrTT= 59808 LenC2= 9773 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.717005536586 -918.809933892802 -0.092928356216 -918.988109401625 -0.178175508823 -918.997488160426 -0.009378758801 -919.007065042796 -0.009576882371 -919.008423177678 -0.001358134881 -919.008450616983 -0.000027439306 -919.008459603117 -0.000008986134 -919.008454306898 0.000005296219 -919.008454355481 -0.000000048583 -919.008454558879 -0.000000203398 -919.008454667332 -0.000000108453 -919.008454676593 -0.000000009261 -919.008454676701 -0.000000000108 -919.008454676764 -0.000000000063 -919.008454676776 -0.000000000013 -919.008454677 16 9.145900690236e+02 -5.041049657400e+03 1.759737469728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605204. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.27D+02 9.18D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.64D+02 1.64D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.24D-01 7.55D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.21D-04 1.97D-03. 83 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.26D-08 1.98D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 4.36D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.65D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.995 -5.086 148.427 6.828 3.598 131.061 481.213 -14.462 297.369 6.552 9.807 249.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6756.800S 2017-10-17T13:45:02.000+02:00 -18.79797 -18.79781 -18.78377 -18.77869 -9.97426 -9.97192 -9.95994 -9.95577 -9.95426 -9.94530 -9.91395 -9.91350 -9.90956 -9.90930 -9.90768 -9.90275 -9.90214 -9.90095 -9.89775 -9.88946 -0.97592 -0.97310 -0.96084 -0.95631 -0.78504 -0.76915 -0.73931 -0.69358 -0.68165 -0.67687 -0.66460 -0.63521 -0.59985 -0.58099 -0.57327 -0.54642 -0.53356 -0.51326 -0.50240 -0.47945 -0.46524 -0.44597 -0.44256 -0.42638 -0.42038 -0.41763 -0.41332 -0.39089 -0.38813 -0.38757 -0.37719 -0.37495 -0.36191 -0.35854 -0.34887 -0.34207 -0.33656 -0.33436 -0.32290 -0.31723 -0.31470 -0.29635 -0.29488 -0.28930 -0.27959 -0.27082 -0.25701 -0.25366 -0.21075 -0.19437 -0.19102 -0.17780 -0.04160 -0.02794 -0.02442 -0.01106 0.02744 0.03756 0.03902 0.06598 0.08047 0.08556 0.09476 0.09913 0.10026 0.11224 0.12082 0.12596 0.13498 0.14046 0.14973 0.15653 0.16040 0.16363 0.16923 0.17522 0.18185 0.18222 0.18746 0.19098 0.19380 0.20257 0.21506 0.22215 0.22658 0.23520 0.24101 0.25258 0.26456 0.27242 0.27368 0.28276 0.28635 0.29161 0.29739 0.30728 0.31177 0.31583 0.31843 0.32748 0.33406 0.34575 0.34823 0.35672 0.36172 0.36617 0.37475 0.37709 0.38467 0.39339 0.40082 0.40634 0.40829 0.41423 0.41988 0.42132 0.42591 0.43169 0.43528 0.43967 0.44434 0.44902 0.45863 0.47076 0.48090 0.49485 0.50197 0.52070 0.52576 0.53205 0.55025 0.56180 0.59119 0.59421 0.60378 0.61248 0.62620 0.63300 0.65919 0.67389 0.69054 0.70404 0.71701 0.72733 0.74140 0.74605 0.75173 0.77207 0.78368 0.78503 0.80083 0.84614 0.86049 0.86421 0.88353 0.88829 0.89874 0.91754 0.92849 0.94047 0.95692 0.97424 0.97800 0.99460 0.99915 1.01105 1.03643 1.04072 1.04516 1.06233 1.07640 1.08813 1.10747 1.12822 1.14035 1.16308 1.17257 1.18410 1.20109 1.21918 1.26168 1.27187 1.33071 1.33632 1.40952 1.42729 1.45626 1.51295 1.71015 1.71366 1.78546 1.81549 22.27032 22.36387 22.50670 22.52184 22.53485 22.55732 22.58089 22.59155 22.63178 22.66523 22.68844 22.70193 22.71537 22.72475 22.78610 22.79139 41.51132 41.52252 41.55604 41.57864 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 O O O O 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 -0.253865 -0.442158 -0.267918 -0.437511 -0.270589 -0.571583 -0.352058 0.373243 0.397838 0.192248 0.111188 -0.383390 -0.377940 -0.521366 -0.428904 -0.546789 0.326491 -0.413147 0.357767 -0.535990 0.303799 0.221530 0.240485 0.203618 0.240631 0.229561 0.228976 0.271982 0.216991 0.243620 0.241051 0.361617 0.350699 0.222068 0.222302 0.245503 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 O O O O C C C C C C C C C C C C C C C C -0.253865 -0.080541 -0.267918 -0.086811 0.033210 -0.109568 0.092191 0.373243 0.397838 0.192248 0.111188 -0.153829 -0.148964 -0.249384 -0.211913 -0.303169 0.326491 -0.172096 0.357767 0.153883 0.00000 1.49765044e+00 -1.03259260e+00 -6.34934347e-01 2.99994546e+02 -5.08641805e+00 1.48426557e+02 6.82756388e+00 3.59753056e+00 1.31060817e+02 -2.6262 0.0003 0.0005 0.0008 6.0045 13.5752 24.5508 34.7366 42.2355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9466 34.6990 41.9349 92.4015 114.2646 120.3244 151.7163 177.7049 214.4815 219.8916 234.7939 237.1678 261.0876 279.8968 328.3170 335.8987 347.8344 357.1054 388.8133 422.3142 440.8194 452.1401 455.3472 474.8273 495.3045 535.3287 555.3541 559.4289 602.6764 610.4766 620.8107 700.7618 709.5130 715.5951 727.1641 756.9318 773.7546 794.5362 834.3123 845.6743 862.5298 878.5263 903.0914 905.0480 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1.6609 1.7486 1.4005 1.6233 2.5801 3.2412 1.4572 1.5706 1.3782 1.3470 1.5400 6.1191 4.1013 3.4768 1.3078 1.9597 1.2520 1.0502 1.1489 1.0678 3.1333 2.7882 7.3011 7.2260 6.8980 6.9181 1.0329 1.0642 1.0668 1.0917 1.0879 1.1040 1.0988 1.0868 1.0992 1.0886 1.0970 1.0919 1.0937 1.0925 1.0660 1.0660 0.0016 0.0039 0.0048 0.0190 0.0318 0.0272 0.0479 0.1031 0.1186 0.0490 0.0826 0.1330 0.1535 0.1943 0.1864 0.0787 0.0855 0.2972 0.3745 0.4595 0.3498 0.3796 0.4494 0.5165 0.7918 1.0478 0.8977 0.9893 0.8860 0.9239 0.8198 0.9382 1.8761 1.9255 1.0582 1.2875 0.5059 0.5477 0.7281 1.2380 0.6867 0.9128 1.6201 1.9501 1.6077 0.7041 0.7117 2.3345 2.1632 1.4588 1.7639 1.9504 1.6981 0.9185 1.0551 1.1484 0.9689 1.2114 1.3457 1.1447 1.4117 1.4933 1.2640 1.5156 2.4345 3.0964 1.4054 1.5687 1.4298 1.4518 1.7106 7.0096 4.7370 4.1417 1.5920 2.3871 1.5727 1.3293 1.4583 1.3657 4.1433 3.7479 10.8819 10.8521 10.7430 10.9233 5.3361 5.5080 5.5594 5.9005 5.9565 6.0483 6.2022 6.2027 6.3269 6.2835 6.3561 6.3407 6.4797 6.5264 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