Gaussian 09 GINC-KIMIK2034 CBGUSER 000264900 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,13,14,15,16,18,19,6,8,17,20,4,3,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s1s15s16;s13;s14;s2s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5526.inp" -scrdir="/scratch/" chk=000264900.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264900 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 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 17 21 20 22 4 7 8 5 6 23 9 24 25 10 11 12 26 27 13 14 28 29 30 15 31 16 32 33 34 35 18 36 19 37 17 38 17 39 20 40 20 41 42 43 44 45 46 47 1.3801 1.4468 1.3816 1.4465 1.5019 1.4901 1.4491 1.5469 1.5213 1.1257 1.5247 1.1088 1.1068 1.4099 1.3981 1.5304 1.1146 1.1151 1.4102 1.4066 1.098 1.0957 1.0958 1.389 1.0905 1.4002 1.0921 1.0954 1.1 1.0957 1.3894 1.0935 1.3969 1.0928 1.4107 1.0869 1.3979 1.0835 1.4092 1.0872 1.3994 1.0846 1.0936 1.0936 1.0977 1.0938 1.0935 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 17 20 4 4 7 3 3 3 5 5 6 4 4 4 9 9 24 4 4 10 3 3 3 12 12 26 3 3 13 5 5 5 28 28 29 6 6 15 6 6 16 7 7 7 33 33 34 8 8 18 8 8 19 10 10 17 11 11 17 1 1 15 13 13 20 14 14 20 2 2 18 1 1 1 42 42 43 2 2 2 45 45 46 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 21 22 7 8 8 5 6 23 6 23 23 9 24 25 24 25 25 10 11 11 12 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 18 36 36 19 37 37 17 38 38 17 39 39 15 16 16 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 117.7784 117.6855 115.0587 115.2558 115.2793 114.0174 107.2344 106.9904 112.9515 107.4967 107.837 111.6944 110.2148 109.5975 110.1844 109.8332 105.1097 118.4181 122.399 119.178 117.6364 107.3541 106.1156 109.5933 109.3743 106.1445 123.897 116.4443 119.614 111.4829 111.8641 111.1597 107.2177 107.4102 107.4702 120.9267 119.6091 119.4621 121.1757 119.8555 118.9685 112.1234 111.5623 110.7796 107.5392 107.2997 107.2977 120.5416 119.8234 119.634 120.6132 119.4313 119.9552 118.5948 121.8595 119.5454 118.3915 119.8271 121.7812 112.5851 125.6924 121.7224 118.8006 121.6855 119.5139 118.6876 119.6808 121.6299 112.5896 125.6706 121.7397 110.3623 110.35 101.8252 111.9078 110.9808 110.9846 110.3873 110.3594 101.8181 111.8965 110.9578 110.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 22 22 20 20 20 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 3 3 3 6 6 6 23 23 23 3 3 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 11 11 4 4 10 10 3 3 3 26 26 26 27 27 27 3 3 14 14 3 3 13 13 6 6 31 31 6 6 32 32 8 8 36 36 8 8 37 37 10 10 38 38 11 11 39 39 13 13 40 40 14 14 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 21 21 21 20 20 22 22 22 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 42 43 44 18 19 45 46 47 5 6 23 5 6 23 12 26 27 12 26 27 13 14 13 14 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 40 20 40 20 41 20 41 1 16 1 16 1 15 1 15 2 19 2 19 2 18 2 18 -179.8162 0.2998 61.899 -62.3047 179.7976 -178.4042 1.7378 61.3862 -62.8272 179.2655 -93.0581 141.1241 25.6482 44.8266 -80.9912 163.5329 56.6775 -179.2525 -66.0784 -81.1971 42.8728 156.047 -96.3707 86.0771 41.4201 -136.132 169.5602 -67.6056 47.6058 -67.6916 55.1427 170.3541 51.1425 173.9768 -70.8118 -83.0987 96.0858 150.4492 -30.3664 31.8127 -149.0028 57.4384 -62.6067 177.2489 -65.4132 174.5416 54.3973 179.257 59.2118 -60.9326 -179.6922 0.8337 1.0964 -178.3777 179.6379 -0.5673 -1.1836 178.6112 -61.2268 59.4661 178.9318 175.8333 -63.4737 55.992 59.8545 -179.4525 -59.9868 -177.5213 2.0947 -0.0424 179.5736 178.2033 -1.5755 0.5404 -179.2385 -0.3247 179.9028 179.1501 -0.6224 0.494 -179.6516 -179.3027 0.5518 -0.3838 179.6572 179.9995 0.0405 -0.5895 179.8787 179.1881 -0.3436 179.7254 -0.3854 -0.4966 179.3925 -179.8223 0.3037 0.3262 -179.5478 -179.5322 0.3321 0.4277 -179.708 179.9988 0.153 -0.4789 179.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14621 LenP2D= 45811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00252 0.00389 0.00434 0.00829 0.00937 0.01074 0.01088 0.01199 0.01548 0.01908 0.01939 0.01948 0.01989 0.01997 0.02028 0.02035 0.02039 0.02065 0.02068 0.02082 0.02094 0.02101 0.02116 0.02128 0.02139 0.02160 0.02170 0.02476 0.02728 0.03761 0.04163 0.04539 0.04819 0.05345 0.05442 0.05521 0.05556 0.05582 0.05702 0.07156 0.08216 0.09468 0.09902 0.09932 0.10567 0.10595 0.12464 0.13309 0.15203 0.15730 0.15841 0.15916 0.15936 0.15971 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16010 0.16034 0.16046 0.16055 0.16086 0.16129 0.16144 0.16652 0.20184 0.21015 0.21911 0.22026 0.22814 0.22931 0.23123 0.23517 0.23776 0.24091 0.24838 0.25004 0.25142 0.25625 0.25802 0.27411 0.28065 0.28179 0.29327 0.29664 0.30806 0.31163 0.32054 0.32391 0.32804 0.32967 0.33106 0.33812 0.33935 0.33942 0.34013 0.34084 0.34163 0.34206 0.34244 0.34290 0.34387 0.34398 0.34404 0.34413 0.34586 0.34739 0.34925 0.35133 0.35188 0.35480 0.35616 0.36773 0.38656 0.39032 0.39938 0.40675 0.41304 0.41523 0.43050 0.44147 0.44546 0.45135 0.45331 0.45685 0.45907 0.46935 0.48237 0.48787 0.49306 0.52643 RFO step: Lambda=-1.13388808D-07. 1 2 3 0.00240684 0.00000257 0.00000000 0.00000145 0.00000034 0.00000034 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 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.65549 2.76581 2.67045 2.75957 2.81437 2.78775 2.67496 2.95843 2.92327 2.09858 2.92189 2.08899 2.08866 2.68643 2.67215 2.93035 2.09030 2.09177 2.70661 2.69505 2.08870 2.09177 2.08922 2.65352 2.07007 2.67534 2.06902 2.08894 2.08643 2.09089 2.65674 2.06646 2.66692 2.06398 2.67943 2.06814 2.67351 2.06806 2.67108 2.06881 2.67271 2.06870 2.09356 2.09346 2.07865 2.09500 2.09540 2.07969 2.04882 2.03926 2.03225 2.12612 2.09945 1.98131 1.96387 1.81090 2.00516 1.83758 1.84263 1.96987 1.93759 1.87746 1.92150 1.90287 1.84978 2.08288 2.14486 2.05415 2.00525 1.90301 1.88300 1.91649 1.90076 1.84863 2.12101 2.12492 2.03708 1.95812 1.93394 1.93788 1.87303 1.88091 1.87653 2.12110 2.07222 2.08941 2.12405 2.09888 2.06023 1.93435 1.94047 1.92930 1.88357 1.88413 1.89015 2.12102 2.10698 2.05515 2.12622 2.09442 2.06193 2.09285 2.12020 2.07010 2.08498 2.08307 2.11514 2.01448 2.17948 2.08922 2.10707 2.10443 2.07165 2.09975 2.06874 2.11465 2.02184 2.18620 2.07514 1.94465 1.94390 1.83581 1.91071 1.91357 1.91384 1.94609 1.94709 1.83869 1.90619 1.91278 1.91181 3.12937 -0.00778 1.07360 -1.06546 -3.13749 -3.12315 0.02123 1.05683 -1.07971 3.13047 -1.86842 2.09984 0.11669 1.03357 -1.28136 3.01868 1.45118 -2.67254 -0.67246 -1.45470 0.70476 2.70485 -2.87029 0.29193 0.02265 -3.09831 2.43715 -1.67911 0.33738 -1.55120 0.61572 2.63221 0.46810 2.63502 -1.63168 -0.57747 2.61998 -2.88061 0.31684 1.38618 -1.69955 1.01813 -1.07500 3.12405 -1.15760 3.03246 0.94833 3.10328 1.01015 -1.07397 -3.08942 0.08444 -0.00080 -3.11013 3.08894 -0.05990 0.00234 3.13668 -1.07384 1.02113 3.12101 3.05706 -1.13115 0.96873 1.04012 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0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00006 0.00002 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00013 0.00013 0.00001 -0.00005 0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00005 -0.00002 0.00007 -0.00004 0.00005 -0.00001 0.00005 -0.00012 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00020 0.00013 -0.00023 -0.00027 -0.00023 -0.00010 -0.00033 0.00026 0.00022 0.00024 -0.00075 -0.00063 -0.00069 -0.00029 -0.00017 -0.00023 -0.00020 -0.00017 -0.00021 -0.00060 -0.00058 -0.00061 0.00051 0.00097 0.00099 0.00144 -0.00033 -0.00023 -0.00026 -0.00048 -0.00038 -0.00040 -0.00033 -0.00023 -0.00025 0.00028 0.00086 0.00049 0.00106 0.00031 0.00088 -0.00007 -0.00009 -0.00006 -0.00012 -0.00014 -0.00011 -0.00007 -0.00009 -0.00007 0.00034 0.00039 -0.00020 -0.00015 -0.00036 -0.00023 0.00020 0.00033 0.00005 0.00002 0.00004 0.00006 0.00003 0.00005 0.00002 -0.00001 0.00001 0.00021 0.00015 -0.00022 -0.00029 -0.00016 -0.00020 0.00026 0.00023 0.00010 0.00008 0.00004 0.00003 -0.00009 0.00004 -0.00022 -0.00009 0.00003 0.00002 0.00010 0.00008 -0.00011 0.00010 -0.00009 0.00012 -0.00005 0.00002 -0.00003 0.00003 0.00005 -0.00002 -0.00009 -0.00016 -0.00008 0.00013 -0.00007 0.00014 0.00015 -0.00009 -0.00007 -0.00030 0.00001 0.00003 0.00003 0.00005 -0.00009 0.00006 -0.00001 0.00003 0.00001 0.00002 0.00011 0.00006 -0.00003 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00007 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00011 -0.00040 0.00007 -0.00012 -0.00006 0.00001 -0.00011 0.00020 0.00012 0.00009 -0.00010 0.00011 -0.00002 -0.00011 0.00003 0.00015 -0.00016 -0.00002 0.00008 -0.00008 -0.00009 0.00003 0.00002 0.00004 0.00024 -0.00031 0.00007 0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00009 0.00009 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00005 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00004 -0.00001 -0.00016 0.00017 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00004 -0.00004 0.00003 0.00001 0.00003 -0.00008 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00017 0.00021 -0.00021 -0.00023 -0.00020 -0.00002 -0.00010 0.00018 0.00016 0.00016 -0.00012 0.00020 0.00007 -0.00112 -0.00079 -0.00092 -0.00149 -0.00145 -0.00150 -0.00044 -0.00041 -0.00045 0.00194 0.00200 0.00091 0.00097 -0.00174 -0.00177 -0.00173 -0.00204 -0.00208 -0.00203 -0.00182 -0.00186 -0.00181 0.00257 0.00322 0.00290 0.00356 0.00263 0.00329 -0.00011 -0.00012 -0.00009 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00047 0.00067 -0.00015 0.00005 -0.00049 -0.00046 0.00015 0.00018 0.00024 0.00020 0.00024 0.00027 0.00023 0.00026 0.00019 0.00016 0.00019 0.00006 0.00002 0.00000 -0.00004 -0.00001 -0.00014 0.00004 -0.00008 0.00009 0.00014 -0.00011 -0.00007 -0.00008 -0.00003 -0.00012 -0.00006 -0.00003 -0.00005 0.00001 -0.00001 -0.00005 0.00005 0.00006 0.00017 0.00000 -0.00003 -0.00004 -0.00007 -0.00001 0.00002 -0.00007 -0.00003 -0.00005 0.00002 -0.00003 0.00004 0.00010 0.00002 -0.00001 -0.00008 2.65550 2.76584 2.67047 2.75962 2.81428 2.78781 2.67496 2.95846 2.92328 2.09859 2.92200 2.08905 2.08863 2.68644 2.67221 2.93034 2.09028 2.09178 2.70658 2.69506 2.08871 2.09179 2.08922 2.65358 2.07006 2.67539 2.06898 2.08896 2.08644 2.09089 2.65680 2.06645 2.66690 2.06405 2.67942 2.06815 2.67354 2.06806 2.67109 2.06881 2.67276 2.06870 2.09356 2.09346 2.07865 2.09500 2.09540 2.07969 2.04886 2.03930 2.03236 2.12572 2.09952 1.98119 1.96381 1.81092 2.00505 1.83778 1.84275 1.96996 1.93748 1.87757 1.92149 1.90276 1.84981 2.08304 2.14470 2.05413 2.00533 1.90292 1.88291 1.91653 1.90078 1.84867 2.12125 2.12461 2.03715 1.95817 1.93390 1.93784 1.87303 1.88092 1.87654 2.12110 2.07213 2.08950 2.12406 2.09887 2.06023 1.93431 1.94052 1.92935 1.88354 1.88413 1.89012 2.12098 2.10699 2.05518 2.12620 2.09426 2.06211 2.09289 2.12014 2.07012 2.08499 2.08308 2.11512 2.01453 2.17946 2.08919 2.10704 2.10442 2.07169 2.09971 2.06877 2.11465 2.02187 2.18612 2.07519 1.94468 1.94390 1.83583 1.91070 1.91356 1.91381 1.94610 1.94708 1.83871 1.90620 1.91275 1.91180 3.12955 -0.00757 1.07338 -1.06568 -3.13769 -3.12317 0.02114 1.05701 -1.07955 3.13063 -1.86854 2.10004 0.11677 1.03245 -1.28215 3.01776 1.44969 -2.67400 -0.67396 -1.45514 0.70436 2.70440 -2.86835 0.29393 0.02357 -3.09734 2.43541 -1.68089 0.33565 -1.55325 0.61364 2.63017 0.46628 2.63317 -1.63348 -0.57490 2.62321 -2.87770 0.32040 1.38881 -1.69627 1.01801 -1.07512 3.12397 -1.15763 3.03242 0.94832 3.10328 1.01015 -1.07395 -3.08895 0.08511 -0.00095 -3.11008 3.08845 -0.06036 0.00249 3.13686 -1.07360 1.02133 3.12125 3.05733 -1.13092 0.96900 1.04031 3.13525 -1.04802 -3.10702 0.04374 0.01488 -3.11755 3.11306 0.00972 -0.00880 -3.11213 0.00170 -3.13034 3.11051 -0.02153 -0.00475 3.13746 -3.13928 0.00293 -0.01136 3.13958 3.12133 -0.01092 -0.00089 -3.13171 3.10312 -0.02769 -3.14129 -0.00392 -0.00898 3.12839 -3.14085 0.00539 0.00011 -3.13683 -3.13797 0.00109 -0.00555 3.13351 -3.13944 0.00494 -0.00891 3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000016 0.009572 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.272539e-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 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 17 21 20 22 4 7 8 5 6 23 9 24 25 10 11 12 26 27 13 14 28 29 30 15 31 16 32 33 34 35 18 36 19 37 17 38 17 39 20 40 20 41 42 43 44 45 46 47 1.4052 1.4636 1.4131 1.4603 1.4893 1.4752 1.4155 1.5655 1.5469 1.1105 1.5462 1.1054 1.1053 1.4216 1.414 1.5507 1.1061 1.1069 1.4323 1.4262 1.1053 1.1069 1.1056 1.4042 1.0954 1.4157 1.0949 1.1054 1.1041 1.1065 1.4059 1.0935 1.4113 1.0922 1.4179 1.0944 1.4148 1.0944 1.4135 1.0948 1.4143 1.0947 1.1079 1.1078 1.1 1.1086 1.1088 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 17 20 4 4 7 3 3 3 5 5 6 4 4 4 9 9 24 4 4 10 3 3 3 12 12 26 3 3 13 5 5 5 28 28 29 6 6 15 6 6 16 7 7 7 33 33 34 8 8 18 8 8 19 10 10 17 11 11 17 1 1 15 13 13 20 14 14 20 2 2 18 1 1 1 42 42 43 2 2 2 45 45 46 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 21 22 7 8 8 5 6 23 6 23 23 9 24 25 24 25 25 10 11 11 12 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 18 36 36 19 37 37 17 38 38 17 39 39 15 16 16 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 117.3886 116.8411 116.4393 121.8179 120.2896 113.5205 112.5214 103.757 114.8873 105.2854 105.5747 112.8655 111.0155 107.5706 110.094 109.0263 105.9843 119.3405 122.8913 117.6943 114.8924 109.0342 107.8882 109.807 108.9057 105.9186 121.5247 121.7491 116.7163 112.1917 110.8066 111.0322 107.3168 107.7682 107.517 121.5304 118.7297 119.7143 121.6993 120.2568 118.0427 110.8302 111.1808 110.5405 107.9209 107.9528 108.2976 121.5255 120.7213 117.7512 121.8233 120.0015 118.14 119.9115 121.4785 118.6078 119.4605 119.351 121.1885 115.4214 124.8748 119.7034 120.7261 120.5751 118.6966 120.307 118.5299 121.1603 115.8428 125.2603 118.8967 111.4204 111.3773 105.184 109.4754 109.6396 109.6551 111.5028 111.56 105.3493 109.2169 109.5941 109.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 22 22 20 20 20 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 3 3 3 6 6 6 23 23 23 3 3 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 11 11 4 4 10 10 3 3 3 26 26 26 27 27 27 3 3 14 14 3 3 13 13 6 6 31 31 6 6 32 32 8 8 36 36 8 8 37 37 10 10 38 38 11 11 39 39 13 13 40 40 14 14 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 21 21 21 20 20 22 22 22 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 15 16 42 43 44 18 19 45 46 47 5 6 23 5 6 23 12 26 27 12 26 27 13 14 13 14 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 40 20 40 20 41 20 41 1 16 1 16 1 15 1 15 2 19 2 19 2 18 2 179.2999 -0.4457 61.5125 -61.0462 -179.7648 -178.9431 1.2166 60.5519 -61.8629 179.3625 -107.0526 120.312 6.6861 59.219 -73.4164 172.9577 83.1466 -153.1255 -38.5291 -83.3479 40.38 154.9764 -164.4556 16.7265 1.2979 -177.5199 139.6386 -96.2061 19.3303 -88.8774 35.278 150.8143 26.8201 150.9755 -93.4881 -33.0865 150.114 -165.0467 18.1539 79.4223 -97.3771 58.3343 -61.5932 178.9951 -66.3256 173.7469 54.3352 177.8051 57.8776 -61.5341 -177.0108 4.8379 -0.0459 -178.1971 176.9833 -3.4321 0.1342 179.7188 -61.5267 58.5064 178.8209 175.1568 -64.8101 55.5044 59.5946 179.6277 -60.0579 -178.0224 2.5048 0.8522 -178.6205 178.3657 0.5646 -0.5062 -178.3073 0.0922 -179.3629 178.2256 -1.2295 -0.2674 179.7647 -179.8608 0.1713 -0.6491 179.8874 178.8387 -0.6247 -0.0481 -179.4368 177.7924 -1.5963 -179.9829 -0.2232 -0.5122 179.2475 -179.9569 0.3076 0.0104 -179.7251 -179.7895 0.0616 -0.3161 179.5349 -179.8825 0.2817 -0.5101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,13,14,15,16,18,19,6,8,17,20,4,3,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s1s15s16;s13;s14;s2s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.937432 0.000000 6.287484 5.608531 0.000000 5.681244 6.420636 1.501915 0.000000 6.498065 6.233267 2.557359 1.546944 0.000000 4.162815 6.670749 2.433921 1.521285 2.557875 0.000000 7.526311 6.387416 1.490118 2.524286 3.413887 3.696348 0.000000 6.640159 4.160386 1.449103 2.492556 2.940898 3.137203 2.482853 0.000000 6.565398 7.561249 3.888462 2.541921 1.524666 3.126196 4.629366 4.433702 0.000000 3.606607 7.738558 3.181640 2.518629 3.801910 1.409872 4.157759 4.125101 4.157440 0.000000 3.710156 6.216187 3.344232 2.558993 2.962913 1.398147 4.771674 3.493832 3.417091 2.421689 0.000000 8.643449 6.856861 2.584247 3.115503 3.386059 4.571103 1.530425 3.310178 4.439440 5.211849 5.573556 0.000000 7.941777 3.608847 2.523488 3.441184 3.349037 4.349681 3.011336 1.410217 4.851174 5.442609 4.589671 3.268789 0.000000 5.902199 3.712283 2.427717 3.251995 3.813652 3.239544 3.633519 1.406590 5.171995 4.104087 3.199975 4.669610 2.434669 0.000000 2.321655 8.337914 4.418049 3.808883 4.943122 2.435134 5.466590 5.151138 5.145794 1.388976 2.805604 6.584148 6.510512 4.798428 0.000000 2.471765 6.936016 4.548542 3.846476 4.333276 2.437709 5.963116 4.664867 4.569367 2.810658 1.400249 6.888492 5.817605 4.050841 2.453119 0.000000 1.380070 7.961837 4.964696 4.309646 5.136755 2.788909 6.234131 5.359898 5.297288 2.407270 2.403350 7.300566 6.654180 4.759361 1.410702 1.397851 0.000000 8.526292 2.321736 3.782428 4.655353 4.419801 5.339400 4.340703 2.431128 5.857308 6.470883 5.279576 4.589581 1.389375 2.811441 7.386706 6.364835 7.324132 0.000000 6.652246 2.474271 3.725887 4.520170 4.784635 4.477234 4.805271 2.435323 6.127009 5.389544 4.118164 5.687369 2.814911 1.396853 5.924284 4.788291 5.644586 2.453419 0.000000 7.937541 1.381577 4.231491 5.077597 5.020690 5.372328 5.069721 2.784998 6.412251 6.429820 5.061516 5.635537 2.408909 2.405483 7.117057 5.901454 6.868560 1.409233 1.399432 0.000000 1.446803 9.016653 7.199212 6.587447 7.174896 5.083423 8.545532 7.318436 7.204258 4.823102 4.271013 9.612835 8.520339 6.438850 3.661924 2.873568 2.420529 8.915838 6.934703 8.183006 0.000000 8.828013 1.446518 6.486378 7.254715 7.189952 7.228714 7.397022 5.079468 8.453669 8.187047 6.604970 8.047234 4.824419 4.267880 8.566854 7.054679 8.033674 3.660530 2.873544 2.420377 8.738987 0.000000 6.074014 7.454190 2.123923 1.125703 2.169642 2.151892 2.534260 3.403090 2.692341 2.619972 3.398550 2.950602 4.260546 4.252146 3.983382 4.549643 4.757704 5.567817 5.566290 6.100159 7.121818 8.326024 0.000000 6.378967 5.393475 2.887154 2.192680 1.108799 2.783160 3.982102 2.731542 2.172708 4.174822 2.678678 4.083564 3.037304 3.348684 5.140315 4.015156 5.054481 3.828448 4.079749 4.268200 6.862917 6.292162 3.098930 0.000000 7.550475 6.208440 2.727399 2.183284 1.106841 3.498141 3.153953 3.033296 2.166755 4.658296 4.002495 2.684680 3.026101 4.184506 5.891947 5.392496 6.178447 4.156037 5.069669 5.039882 8.249477 7.329660 2.568354 1.759077 0.000000 8.035324 6.038236 2.110364 3.452948 4.314268 4.454903 1.114616 2.601140 5.637684 4.860853 5.416824 2.174544 2.965248 3.603539 6.067074 6.536692 6.797795 4.111600 4.606938 4.794787 9.023741 7.027256 3.602355 4.698682 4.007398 0.000000 7.333288 7.363471 2.094370 2.783833 3.941496 3.750820 1.115109 3.358463 4.920110 3.836890 5.012581 2.172085 4.086501 4.310649 5.128666 6.079105 6.106963 5.404266 5.586202 6.023355 8.485182 8.283539 2.411129 4.654366 3.834837 1.782427 0.000000 5.671308 7.845136 4.239445 2.787875 2.180921 2.794377 5.181011 4.789162 1.098008 3.709018 2.866825 5.253409 5.424329 5.262615 4.467161 3.794861 4.481513 6.362443 6.222851 6.701859 6.263051 8.578360 2.996169 2.564240 3.091293 6.172457 5.357873 0.000000 7.030099 8.403992 4.168972 2.833338 2.183885 3.571522 4.610837 4.979771 1.095676 4.330979 4.171907 4.271731 5.406511 5.848045 5.397508 5.277454 5.785590 6.543060 6.915955 7.204335 7.811440 9.349833 2.523813 3.095890 2.522333 5.693311 4.719369 1.765884 0.000000 7.336624 7.695753 4.716988 3.500703 2.175197 4.092515 5.422293 5.038439 1.095780 5.198528 4.136987 5.028637 5.208685 5.781903 6.115685 5.239384 6.112689 6.061364 6.561833 6.672598 7.821371 8.625281 3.725374 2.488360 2.522880 6.382254 5.830184 1.768151 1.766951 0.000000 4.467807 8.276544 3.194166 2.700998 4.125754 2.167100 3.790229 4.395642 4.493094 1.090537 3.409048 4.844997 5.666506 4.598319 2.146755 3.901089 3.398600 6.818561 5.959940 6.924603 5.776025 8.817819 2.397673 4.707851 4.802734 4.510679 3.206447 4.221502 4.420960 5.582708 0.000000 4.612564 5.545285 3.487819 2.777531 2.639948 2.160533 4.921755 3.291126 3.200090 3.414138 1.092146 5.525424 4.118621 3.073081 3.897683 2.152865 3.391638 4.653799 3.749004 4.475143 4.936547 6.012101 3.761886 1.988168 3.609019 5.534370 5.375935 2.824770 4.145070 3.682067 4.314331 0.000000 8.462118 7.473612 2.902016 2.869701 2.943596 4.358825 2.192007 3.803690 3.684092 5.005170 5.387377 1.095429 3.874558 5.131395 6.390375 6.708351 7.114068 5.214002 6.217648 6.233291 9.438339 8.648305 2.466270 3.843523 2.259573 3.102465 2.532521 4.550036 3.339134 4.270268 4.640251 5.357628 0.000000 9.039906 6.143749 2.883107 3.478628 3.366964 4.936032 2.188502 3.119484 4.542414 5.796248 5.716992 1.099984 2.628696 4.520988 7.133742 7.079843 7.676395 3.827089 5.323209 5.025098 9.883521 7.425487 3.605471 3.835161 2.477239 2.553168 3.101066 5.431103 4.565729 4.938507 5.598998 5.462373 1.770924 0.000000 9.523548 7.603519 3.508644 4.118417 4.452225 5.531902 2.175481 4.235412 5.402719 6.016915 6.605723 1.095739 4.108219 5.560980 7.385438 7.889261 8.207896 5.345515 6.544399 6.435811 10.555677 8.816468 3.792627 5.174347 3.710831 2.491264 2.513553 6.232572 5.098443 5.970024 5.502044 6.605586 1.764788 1.768435 0.000000 8.637570 4.472639 2.774141 3.570944 3.307977 4.767001 2.803885 2.172137 4.727999 5.837036 5.187770 2.553303 1.093470 3.425365 7.031291 6.506410 7.302976 2.151381 3.908370 3.403307 9.292551 5.780091 4.171952 3.258099 2.645197 2.864437 3.910555 5.483373 5.124209 5.021518 5.916172 4.728450 3.173988 1.687666 3.322622 0.000000 4.944355 4.623014 2.612071 3.237317 4.104757 2.782483 3.893319 2.164138 5.297784 3.367690 2.772434 5.121284 3.422673 1.092847 3.875503 3.371971 3.861392 3.904177 2.161016 3.400425 5.572766 4.944823 4.152595 3.762328 4.671733 3.949701 4.310009 5.196346 5.922250 6.034857 3.934241 3.002592 5.489919 5.181430 5.994452 4.324583 0.000000 2.498405 9.256672 5.208789 4.686966 5.906164 3.430610 6.091405 6.035067 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7.519032 0.000000 7.056297 2.510960 3.777660 4.380181 4.495938 4.516008 4.985780 2.479559 6.015242 4.785998 5.083208 5.687255 2.815402 1.411271 5.542620 5.809067 6.018007 2.435230 0.000000 8.199575 1.413139 4.292263 5.238785 5.425519 5.582442 5.192853 2.877023 6.959059 5.701672 6.335900 5.753341 2.450525 2.450824 6.525688 7.097257 7.184561 1.413475 1.414336 0.000000 1.463605 10.040558 7.549263 6.683399 7.306744 5.158379 8.600686 7.848678 7.638259 4.892879 4.305508 9.862813 9.103332 7.165201 3.725301 2.890810 2.451336 9.654377 7.859156 9.102656 0.000000 9.142478 1.460299 6.563496 7.269407 7.250642 7.337266 7.596514 5.174652 8.726241 7.456558 7.757252 8.150533 4.897410 4.303504 7.971785 8.259620 8.363820 3.722799 2.892886 2.448049 9.817976 0.000000 6.150934 7.612462 2.058611 1.110519 2.144952 2.132777 2.426366 3.381418 2.549605 2.941683 3.115781 3.106135 4.521420 4.035806 4.211067 4.346479 4.786167 5.804346 5.440111 6.202268 7.050395 8.321627 0.000000 6.377858 6.351599 3.125549 2.216796 1.105446 2.738135 4.360613 3.322188 2.187968 4.060620 2.755341 4.705131 4.596714 2.936859 5.040413 4.063244 5.046148 5.348436 4.013992 5.122603 6.877466 6.655009 3.037996 0.000000 7.628751 6.329450 2.545043 2.171921 1.105272 3.487811 3.344178 2.926242 2.174078 4.635380 4.051580 3.206289 3.887687 3.250009 5.890191 5.449449 6.235357 4.842718 4.348739 5.049282 8.317638 6.968538 2.683259 1.765375 0.000000 7.748746 6.247586 2.112855 3.406567 4.507030 4.281004 1.106137 2.672496 5.534091 4.103219 5.674252 2.188735 2.618633 4.049974 5.373769 6.670544 6.543229 3.940319 5.013870 4.980414 8.991988 7.401616 3.427267 5.201662 4.255145 0.000000 7.112077 7.507983 2.098733 2.613852 3.835399 3.511154 1.106919 3.366569 4.467715 3.533249 4.826059 2.177652 3.935061 4.548438 4.829706 5.860350 5.860011 5.328731 5.803161 6.138468 8.272542 8.498750 2.110845 4.719340 3.880275 1.766478 0.000000 6.478038 8.839457 4.281518 2.862412 2.214366 3.227765 4.998511 5.178720 1.105294 4.549572 2.934672 5.217115 6.470979 5.206830 5.388780 4.114380 5.213388 7.518931 6.465812 7.531784 6.834069 9.211708 2.735615 2.600721 3.110836 6.045012 4.812287 0.000000 7.774494 8.766443 3.894214 2.867437 2.198162 3.935637 4.175575 4.917860 1.106919 5.129407 4.220886 3.931013 5.962305 5.360974 6.254703 5.538359 6.431397 7.127095 6.634696 7.433351 8.338018 9.379508 2.426013 3.108487 2.510250 5.280760 4.061680 1.781934 0.000000 7.949938 8.538713 4.654176 3.554079 2.200005 4.376802 5.343536 5.288279 1.105569 5.764767 4.220905 5.121211 6.395870 5.303786 6.756845 5.496657 6.647995 7.316381 6.384188 7.324932 8.275836 8.921431 3.625063 2.507721 2.536530 6.399176 5.458579 1.785993 1.784443 0.000000 4.552976 6.728882 2.546588 2.735492 4.244809 2.172099 3.107952 3.181983 5.212803 1.095436 3.417936 4.619263 4.132028 3.624203 2.167164 3.914277 3.434817 5.154090 4.765588 5.435654 5.855299 7.384690 3.004922 4.548720 4.746587 3.218795 2.889701 5.150764 5.385034 6.222527 0.000000 4.651331 7.827006 4.169046 2.828705 2.638983 2.181391 5.342531 4.682763 2.826587 3.428953 1.094878 6.054738 6.108562 4.202209 3.908259 2.158816 3.424796 6.924156 5.322080 6.605876 4.942243 7.951715 3.321984 2.242593 3.710821 6.168984 5.273786 2.242813 3.740474 3.375326 4.335510 0.000000 8.790603 7.614265 2.849132 3.122898 3.250464 4.620927 2.201281 3.795419 3.599473 5.298043 5.634146 1.105421 4.203134 4.908316 6.682231 6.965361 7.415258 5.490637 6.050840 6.308747 9.729784 8.621068 2.739681 4.281082 2.721445 3.109508 2.523888 4.422880 2.955801 4.224963 4.945874 5.595663 0.000000 9.311317 6.317169 2.831757 3.784750 3.968960 5.213597 2.204722 3.147655 4.819740 5.693130 6.353116 1.104093 2.957263 4.397023 7.087619 7.643252 7.960613 4.103883 5.240152 5.130834 10.340842 7.481867 3.837774 4.749930 3.161338 2.575617 3.104947 5.710177 4.456045 5.334447 5.152788 6.414186 1.786637 0.000000 9.541530 7.815560 3.491324 4.281102 4.812444 5.617173 2.198369 4.287220 5.324156 5.895955 6.841099 1.106451 4.203470 5.645349 7.254500 8.058872 8.237263 5.476081 6.651701 6.591398 10.650647 9.015372 3.878688 5.781045 4.274081 2.507684 2.523047 6.054029 4.660498 6.007333 5.232571 7.013836 1.788907 1.791737 0.000000 8.639649 4.540645 2.744418 4.202152 4.827068 5.141096 2.569339 2.201692 6.126518 5.154749 6.395048 2.911817 1.093522 3.439300 6.382912 7.438113 7.432799 2.145694 3.908133 3.423338 9.800958 5.838300 4.643292 5.254269 4.254224 2.053674 3.609698 6.829767 6.076591 6.751004 4.421563 6.748038 3.847098 2.411456 3.434535 0.000000 5.495605 4.658580 2.729369 2.644290 2.842127 2.511846 4.196933 2.187370 4.265807 3.147916 2.950558 5.065679 3.434403 1.092210 3.982108 3.833751 4.277710 3.901059 2.153728 3.426214 6.250631 4.933519 3.748854 2.304698 3.180741 4.603542 4.713630 4.502603 4.987785 4.789115 3.490220 3.204925 5.141542 4.992342 6.106705 4.363378 0.000000 2.563766 8.004775 4.941837 4.747364 6.058405 3.463330 5.621956 5.317065 6.842607 2.185041 3.907882 7.123006 6.275798 5.222099 1.094415 3.432141 2.166604 6.994957 6.076264 6.918949 4.023815 8.313535 5.027115 6.054908 6.797760 5.663527 5.274740 6.429646 7.200126 7.801314 2.518790 5.002344 7.361503 7.654887 7.711503 6.719746 4.789163 0.000000 2.793386 8.915324 5.914309 4.772973 5.025754 3.452019 7.079625 6.298862 5.220816 3.913344 2.172731 8.095493 7.689876 5.605972 3.450141 1.094369 2.191519 8.352270 6.489282 7.838891 2.590857 8.790256 5.198652 4.541000 6.078062 7.707786 6.856375 4.424242 6.035647 5.750673 5.008391 2.466908 7.779058 8.518760 8.985754 8.403418 4.553259 4.345579 0.000000 9.592950 2.574071 4.659640 5.976268 6.333609 6.639260 4.951298 3.468944 7.793575 6.609497 7.681470 5.252437 2.177346 3.904336 7.601143 8.564767 8.529550 1.094769 3.422218 2.163908 10.669328 4.029253 6.695089 6.377220 5.724505 4.421512 5.981659 8.504095 7.982798 8.229219 6.012863 8.002583 6.071310 4.495145 5.799479 2.472090 4.995669 7.856699 9.433718 0.000000 6.935026 2.804999 4.640922 4.994467 4.967630 4.900723 5.945621 3.455365 6.409450 5.215778 5.187066 6.664322 3.909770 2.160055 5.763881 5.741751 6.013756 3.438492 1.094707 2.191118 7.575981 2.596168 6.094903 4.269765 4.949513 6.033930 6.693453 6.759890 7.160596 6.684621 5.380060 5.364521 6.933511 6.240255 7.662714 5.002711 2.449385 6.319221 6.274606 4.340232 0.000000 2.133975 10.678673 7.705153 6.675258 7.212187 5.213660 8.699262 8.162588 7.318013 5.128395 4.232457 9.875887 9.484622 7.559151 4.099753 2.878014 2.777827 10.147277 8.381037 9.661432 1.107864 10.508821 6.913399 6.850433 8.276286 9.198795 8.284741 6.410514 7.981128 7.929883 6.135591 4.735100 9.631727 10.422055 10.644377 10.132852 6.588984 4.529420 2.382473 11.186936 8.145858 0.000000 2.133401 9.543086 7.546711 6.686021 7.130604 5.205878 8.729483 7.687595 7.537604 5.118099 4.229312 9.936872 8.942458 6.831036 4.089948 2.876767 2.773837 9.375802 7.394039 8.685360 1.107809 9.190219 7.196918 6.549099 8.109628 9.139125 8.530125 6.793703 8.348247 8.067489 6.114612 4.732677 9.791846 10.310591 10.802090 9.731851 5.883484 4.514308 2.386900 10.404934 6.979492 1.809135 0.000000 2.048275 10.742804 8.467986 7.678843 8.370196 6.139062 9.475386 8.735667 8.720381 5.717262 5.372140 10.792184 9.933845 8.056152 4.434612 3.963693 3.329245 10.436944 8.674828 9.870242 1.099976 10.476304 8.025560 7.947675 9.368241 9.793097 9.120635 7.909821 9.394820 9.372075 6.601087 6.039124 10.707203 11.281530 11.544822 10.622042 7.190704 4.492755 3.684716 11.419484 8.363922 1.804571 1.804698 0.000000 8.343778 2.132686 6.539996 7.165001 7.291151 7.003798 7.647400 5.211201 8.767706 6.992226 7.359539 8.391760 5.115029 4.218188 7.336103 7.692194 7.683197 4.079955 2.874581 2.765606 9.005806 1.108626 8.229565 6.650234 7.169088 7.440867 8.454993 9.130869 9.465153 9.043360 6.982187 7.656323 8.860162 7.845693 9.269898 6.101607 4.709324 7.609671 8.207129 4.516440 2.388817 9.763947 8.378996 9.597565 0.000000 9.187808 2.133555 6.569733 7.107410 6.861139 7.225973 7.692693 5.229950 8.263597 7.547818 7.505584 8.136489 5.133347 4.228754 8.103220 8.067291 8.355044 4.097621 2.877947 2.775987 9.745403 1.108839 8.181970 6.172532 6.572505 7.651839 8.596310 8.765055 8.980986 8.337691 7.593393 7.553561 8.476772 7.449297 9.069123 6.116669 4.729552 8.575101 8.505453 4.532532 2.383088 10.363461 9.046765 10.467508 1.807707 0.000000 10.117262 2.048030 7.566729 8.334103 8.306688 8.423816 8.524078 6.161616 9.778244 8.498902 8.853628 9.025060 5.730084 5.373707 8.985740 9.328016 9.393555 4.442941 3.968176 3.332080 10.782421 1.100523 9.372988 7.722484 7.971632 8.257728 9.453944 10.290254 10.413504 9.942679 8.382203 9.046862 9.540291 8.297393 9.841215 6.588600 6.031822 9.268581 9.843323 4.511580 3.689645 11.509999 10.137007 11.394382 1.805135 1.804695 0.000000 0.3158656 0.1685414 0.1297470 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= 262 262 262 263 263 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14443 LenP2D= 44925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.69D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.511423292538 -942.647476539821 -0.136053247282 -942.862581538694 -0.215104998873 -942.866167102723 -0.003585564029 -942.895128339271 -0.028961236549 -942.896084072325 -0.000955733054 -942.896120244759 -0.000036172434 -942.896139496355 -0.000019251597 -942.896653951681 -0.000514455325 -942.896655244988 -0.000001293308 -942.896655176741 0.000000068248 -942.896655795353 -0.000000618612 -942.896655823270 -0.000000027917 -942.896655825166 -0.000000001895 -942.896655825421 -0.000000000256 -942.896655825469 -0.000000000048 -942.896655825494 -0.000000000025 -942.896655825 17 9.389910792360e+02 -5.814040590456e+03 2.122891403437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.54723479e-02 -6.38623010e-01 -4.10248754e-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 42 43 44 45 46 47 8 8 7 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 1 1 1 1 1 1 0.009830521 -0.003701486 0.004991919 -0.009931016 -0.004205999 -0.003604555 -0.014966100 0.011366265 -0.000442926 0.000920051 0.001230268 0.003372317 -0.006046335 -0.000337597 0.000987356 -0.001054279 0.011832057 -0.003875501 0.006276337 -0.006725524 0.010387612 0.018158265 0.004767303 0.011313889 0.003094505 -0.000804185 -0.005518802 -0.000664427 0.004471378 0.002326489 -0.004020061 0.000426170 -0.006318154 -0.004557223 0.005463507 -0.004041757 -0.002628880 0.010199829 -0.001279515 0.005036381 -0.001100709 0.001609375 -0.002578219 0.000935315 0.000405618 -0.000750822 -0.003595974 -0.001732553 0.006777356 0.004474117 0.009586626 0.001452008 0.000013131 0.001705100 0.001213891 -0.006026021 -0.000550270 -0.010760682 0.006243176 -0.005720615 0.009809867 0.001613374 0.009261958 -0.012327610 0.002221516 -0.005349547 -0.004988726 -0.008651351 -0.000229987 0.000346872 0.001992265 0.001089425 0.001397268 -0.000285107 0.000314009 0.003675130 0.000915638 -0.003808875 -0.003557152 0.000601798 -0.001586561 0.003432553 -0.002694571 -0.000039745 0.001395543 0.006745916 0.002655190 -0.002246855 0.000848252 -0.006263238 -0.000660497 0.003847694 0.001659577 -0.000193125 -0.000692603 -0.001615737 0.004457676 0.002784352 -0.003256749 -0.000610961 0.004063795 0.000425601 -0.001957140 0.004978993 0.005129867 -0.001188168 -0.004859709 -0.001190612 -0.000938364 0.001817315 0.001509502 0.004056654 -0.000942565 0.002376264 0.000642523 -0.006034797 -0.004083902 -0.004155930 -0.000979501 -0.001687842 0.001338508 -0.006491013 0.001256763 0.000389778 -0.001843019 -0.009351810 -0.005520586 -0.007596989 -0.002289754 0.000918893 -0.006840484 -0.004660785 0.002805799 -0.005136980 0.007374391 0.007202642 -0.006176100 -0.002475813 0.001674138 -0.008131135 0.001236755 0.018158265 0.005122071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.919106473938 -942.919232261508 -0.000125787571 -942.919232460534 -0.000000199026 -942.919221165872 0.000011294663 -942.919220784426 0.000000381446 -942.919221791631 -0.000001007205 -942.919222022457 -0.000000230826 -942.919222077544 -0.000000055087 -942.919222078660 -0.000000001116 -942.919222078764 -0.000000000104 -942.919222078789 -0.000000000025 -942.919222079 11 9.380708007885e+02 -5.736004009340e+03 2.084266199189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V -18.789603 -18.772384 -14.002502 -9.960116 -9.949844 -9.939768 -9.938087 -9.937134 -9.928585 -9.927947 -9.905769 -9.904394 -9.903929 -9.898442 -9.898032 -9.893147 -9.890113 -9.887544 -9.887488 -9.886591 -9.885909 -9.883902 -0.964854 -0.946452 -0.853648 -0.773798 -0.752862 -0.717807 -0.684718 -0.680205 -0.675247 -0.661182 -0.656569 -0.635491 -0.616862 -0.596904 -0.557641 -0.554936 -0.538022 -0.536340 -0.521344 -0.498894 -0.479789 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0.378331 0.381593 0.387907 0.392666 0.397577 0.404782 0.415603 0.417779 0.420543 0.424199 0.428519 0.434558 0.434899 0.439441 0.444942 0.448594 0.457794 0.465852 0.474138 0.476343 0.485962 0.491137 0.495923 0.504293 0.518005 0.529999 0.555513 0.566627 0.584794 0.592693 0.603523 0.605444 0.619356 0.626919 0.641156 0.648385 0.663802 0.672938 0.678753 0.702154 0.718598 0.739169 0.747342 0.769632 0.782505 0.792426 0.803041 0.814650 0.829442 0.856451 0.879432 0.880477 0.897427 0.915348 0.923358 0.930587 0.952409 0.973583 0.979100 0.985243 0.994235 1.000266 1.019519 1.031426 1.038895 1.045955 1.049077 1.053734 1.059740 1.066216 1.078678 1.082776 1.089807 1.103938 1.110014 1.118623 1.120806 1.124769 1.142109 1.147454 1.168303 1.179906 1.201333 1.221818 1.237177 1.262625 1.272477 1.280844 1.329085 1.374326 1.386380 1.409275 1.434495 1.508787 1.525578 1.548217 1.605382 1.798842 1.811060 22.301118 22.340588 22.513069 22.526331 22.533816 22.553648 22.566028 22.582898 22.587214 22.599032 22.624316 22.648161 22.655483 22.671578 22.716882 22.734384 22.751714 22.799431 22.813823 31.597922 41.563024 41.578347 29.116501 29.116732 22.047008 15.956980 15.958362 15.958899 15.956852 15.958458 15.958895 15.957053 15.954429 15.954524 15.954067 15.954080 15.954437 15.957473 15.954483 15.954661 15.957226 15.954454 15.956988 15.953968 2.539149 2.535311 1.753033 1.529447 1.552934 1.461821 1.526243 1.592700 1.594060 1.590645 1.605845 1.614114 1.646524 1.552673 1.537005 1.407838 1.455500 1.479867 1.540835 1.385408 1.233206 1.424859 1.567425 1.241569 1.335292 1.271773 1.154551 1.163574 1.189461 1.140846 1.339574 1.135589 1.195682 1.207198 1.261574 1.191731 1.273579 1.294561 1.291934 1.289913 1.421604 1.104150 1.224634 1.132552 1.233192 1.395109 1.197466 1.408142 1.505507 1.328041 1.915824 1.559304 1.674074 1.860465 1.143491 1.324909 1.602279 1.686762 1.766519 1.357188 1.603501 1.383746 1.692858 1.871067 1.831425 1.243563 1.353582 1.190262 1.177078 1.202647 1.208912 1.224300 1.298974 1.083432 1.460159 1.392180 1.500321 1.285533 1.362322 1.453159 1.107990 1.202059 1.260489 1.412961 1.412888 1.203881 1.554038 1.404339 1.396345 1.200691 1.189833 1.517965 1.430271 1.578847 1.615059 1.222341 1.319301 1.119244 1.463066 1.340573 1.384876 1.165679 1.517200 1.165890 1.305711 1.304933 1.383725 1.328984 1.821622 1.471649 1.662379 1.498949 1.424004 1.752126 1.684052 1.470522 1.649914 2.011055 1.549577 1.726690 1.751978 1.708323 1.634171 1.868215 1.596274 1.957555 1.636880 1.813930 1.633829 1.776074 2.096333 1.988385 1.620614 1.974596 1.840511 2.022619 1.876358 2.367732 2.041174 1.889391 1.782339 1.941432 1.863299 1.837152 1.824752 2.182157 2.067800 2.012886 2.020925 2.044387 2.019643 1.855424 2.120618 1.854678 1.866863 1.916929 2.423391 1.994190 2.445441 2.561973 2.630874 2.827317 2.578618 2.365577 2.026835 2.376486 1.978676 2.101954 2.458794 2.591375 2.465446 2.533103 2.693860 2.676001 2.405959 2.525485 2.882605 2.903802 2.877982 2.863726 2.757194 2.770973 2.698430 2.739495 2.820652 2.893375 2.888718 2.926618 2.803351 2.873525 2.669675 2.732838 2.696504 2.874921 2.946348 2.530196 2.830509 2.909115 2.723203 2.798376 2.755880 2.840309 2.637947 2.804963 2.583665 2.688308 2.849781 2.786979 2.752568 2.779320 2.813226 2.783536 2.788810 2.700098 2.764542 2.770420 2.956594 2.800353 2.863297 2.858285 2.967734 3.099014 3.055879 4.156620 5.351090 5.375058 57.409220 57.406784 57.391172 57.390754 57.407804 57.411403 57.409288 57.408164 57.406187 57.408590 57.391900 57.389690 57.394264 57.383727 57.391624 57.398924 57.399641 57.382827 57.384834 80.069831 105.841383 105.841269 9.380708007885D+02 PT10900.100S Mon Mar 5 20:58:38 2018 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 42 43 44 45 46 47 O O N 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 H H H H H H -0.261687 -0.264178 -0.190755 -0.246162 -0.423825 0.552469 -0.415478 0.365096 -0.721643 -0.409874 -0.359611 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13233 0.85936 0.94536 0.90188 1.10743 1.16791 1.15346 0.29210 0.35080 0.35469 1.13233 0.85937 0.94447 0.90232 1.16646 0.99891 1.26321 0.38686 0.18416 0.43470 1.15910 0.83114 0.80181 0.74961 1.01275 0.98101 1.09379 0.17725 0.10588 0.27493 1.17437 0.81396 0.72702 0.64036 0.81205 0.92568 0.84742 0.04942 0.11548 0.08609 1.17429 0.81419 0.72413 0.63561 0.90456 0.90693 0.84719 0.16574 0.15445 0.07754 1.17438 0.81388 0.75031 0.43851 0.84956 0.82253 0.91347 0.01734 0.05223 -0.28352 1.17432 0.81424 0.73349 0.63468 0.93475 0.81139 0.88450 0.18240 0.08320 0.15340 1.17438 0.81411 0.76273 0.31519 0.86533 0.86251 0.84941 -0.09484 -0.05928 0.08813 1.17425 0.81432 0.72310 0.70324 0.90441 0.89375 0.90446 0.20763 0.19606 0.21239 1.17438 0.81399 0.75132 0.55741 0.86079 0.82529 0.92832 0.13314 0.17726 0.13039 1.17436 0.81396 0.74612 0.58305 0.85195 0.82752 0.93868 0.12350 0.17220 0.19340 1.17426 0.81435 0.72561 0.68582 0.90765 0.89132 0.90564 0.20340 0.17489 0.19616 1.17432 0.81409 0.74543 0.53416 0.87940 0.91767 0.83644 0.08322 0.14528 0.24042 1.17430 0.81402 0.74704 0.53096 0.91528 0.88061 0.84012 0.14254 0.03640 0.22400 1.17434 0.81407 0.74792 0.55933 0.85709 0.83949 0.93157 0.11946 0.17137 0.15687 1.17431 0.81408 0.74325 0.54268 0.87708 0.85493 0.90640 0.18841 0.21347 0.06923 1.17448 0.81402 0.77584 0.32684 0.79307 0.79059 0.94365 0.03971 0.09192 -0.06793 1.17434 0.81407 0.74714 0.56110 0.91417 0.88805 0.82472 0.18062 0.06598 0.21303 1.17432 0.81407 0.74359 0.55200 0.88349 0.91853 0.83337 0.07730 0.16915 0.24167 1.17442 0.81406 0.77049 0.31767 0.83619 0.83392 0.87139 0.01549 -0.06156 0.11252 1.17435 0.81432 0.74814 0.68599 0.86905 0.90889 0.85722 0.15561 0.17362 0.15039 1.17435 0.81433 0.74757 0.68335 0.96681 0.75639 0.91172 0.21917 0.09651 0.16662 0.51423 0.28638 0.51588 0.26687 0.51280 0.25010 0.51644 0.26195 0.51713 0.26244 0.51254 0.25853 0.51100 0.27700 0.51061 0.26665 0.51436 0.23156 0.51861 0.24540 0.51148 0.27078 0.51041 0.24995 0.50900 0.27816 0.51916 0.25339 0.51739 0.23532 0.51194 0.23971 0.51609 0.24721 0.51296 0.24521 0.51658 0.25054 0.51186 0.26898 0.51183 0.26874 0.51315 0.24208 0.51200 0.27156 0.51219 0.27368 0.51370 0.24724 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 42 43 44 45 46 47 O O N 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 H H H H H H -0.265317 -0.272800 -0.187275 -0.191850 -0.404635 0.451316 -0.406380 0.422346 -0.733606 -0.352280 -0.424737 -0.679097 -0.370434 -0.305283 -0.371511 -0.383838 0.317819 -0.383227 -0.407475 0.315405 -0.537589 -0.536809 0.199390 0.217257 0.237102 0.221607 0.220426 0.228926 0.211993 0.222740 0.254084 0.235987 0.217740 0.239640 0.212842 0.227454 0.247291 0.248346 0.236706 0.241827 0.232884 0.219163 0.219434 0.244777 0.216449 0.214137 0.239055 0.00000 9.92467417e-01 1.09096642e-01 -9.62076128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5226 0.2773 -2.4454 3.5242 -132.7732 -114.7168 -130.6284 -6.4815 -5.8377 9.0958 -6.7337 11.3227 -4.5889 -6.4815 -5.8377 9.0958 130.3010 -39.9101 -36.6691 -10.5947 -56.8132 -53.4364 8.8582 11.7661 -20.3205 -5.8552 -6719.5666 -3218.1040 -1200.3662 -251.9748 50.5462 184.3686 234.4544 190.1835 182.2350 -1450.7228 -1395.5985 -796.8822 193.4205 59.6368 11.7841 0 -942.9192221 8.344E-9 1.461E-5 -5.0063727,8.4181428,-3.4117702,-4.8188294,-4.3402075,6.7624932 C01 [X(C19H25N1O2)] 0.9924674 0.1090966 -0.9620761 @ -0.000009100 -0.000007539 0.000002985 0.000004979 -0.000002660 -0.000000425 0.000052731 0.000040561 -0.000046890 -0.000015456 -0.000027886 -0.000005865 -0.000034732 0.000000803 0.000023130 -0.000063844 -0.000026488 -0.000006847 -0.000020313 -0.000022530 0.000005252 0.000006242 -0.000009296 0.000048518 0.000019729 0.000014090 -0.000024525 0.000007177 0.000007395 0.000025472 -0.000004597 0.000020518 -0.000028452 0.000004915 0.000024026 0.000018036 -0.000005571 0.000010249 -0.000020062 0.000014587 0.000014223 0.000009419 0.000008727 -0.000004127 -0.000001007 0.000013758 -0.000018595 0.000007298 0.000002771 0.000007679 0.000014965 -0.000026842 -0.000004709 0.000000406 0.000010620 -0.000006743 -0.000019367 -0.000004845 0.000026472 0.000005076 0.000007175 0.000002269 0.000007182 -0.000004099 -0.000009313 -0.000009998 0.000000051 0.000009050 0.000004840 0.000008478 -0.000025475 -0.000011889 0.000018936 -0.000003453 0.000001274 -0.000007294 0.000007746 0.000003735 -0.000006551 -0.000006257 -0.000003469 0.000005161 0.000000456 0.000003803 -0.000001670 -0.000000553 0.000004869 0.000001400 -0.000009130 -0.000000324 -0.000008814 -0.000005313 -0.000003471 0.000001924 0.000001812 0.000011704 0.000005159 -0.000000927 -0.000007953 0.000000540 0.000004856 -0.000003638 -0.000005099 -0.000000275 -0.000004715 0.000000056 -0.000001983 -0.000004847 0.000026631 0.000016216 -0.000011573 -0.000008034 0.000002302 0.000006382 0.000004371 -0.000001838 0.000004652 0.000002746 0.000006219 -0.000003889 -0.000001230 -0.000003107 0.000005552 0.000004479 -0.000002186 0.000004547 -0.000001808 -0.000006469 0.000004690 0.000001402 -0.000003479 0.000003479 -0.000002760 -0.000004149 0.000001419 -0.000000354 0.000000841 -0.000004263 -0.000001733 -0.000003303 -0.000005215 274.2087999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,13,14,15,16,18,19,6,8,17,20,4,3,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s1s15s16;s13;s14;s2s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000264900 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,13,14,15,16,18,19,6,8,17,20,4,3,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s1s15s16;s13;s14;s2s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6683.inp" -scrdir="/scratch/" chk=000264900-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264900 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 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000245 0.000063 0.067239 0.025234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.683817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.7478231567 270 628 270 81 81 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 47 47 47 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 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,13,14,15,16,18,19,6,8,17,20,4,3,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s1s15s16;s13;s14;s2s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.196735 0.000000 6.492893 5.701611 0.000000 5.800319 6.637668 1.489300 0.000000 6.676136 6.742170 2.555359 1.565536 0.000000 4.256581 6.917791 2.525050 1.546929 2.623399 0.000000 7.455071 6.544902 1.475215 2.520066 3.549000 3.632118 0.000000 6.820835 4.286880 1.415529 2.538634 3.149894 3.241264 2.507279 0.000000 7.175037 8.258569 3.805365 2.592837 1.546201 3.443549 4.464278 4.634480 0.000000 3.686103 6.986680 2.913737 2.563017 3.921325 1.421600 3.773876 3.525808 4.786828 0.000000 3.766326 7.580582 3.802597 2.601584 3.010757 1.414038 4.968011 4.343698 3.475574 2.426714 0.000000 8.808729 7.031182 2.550804 3.331522 3.773702 4.743761 1.550672 3.339230 4.442358 5.171640 5.928747 0.000000 8.008756 3.701675 2.485010 3.843085 4.376975 4.622301 2.909091 1.432274 5.814422 4.706519 5.767618 3.457661 0.000000 6.294463 3.779531 2.482380 2.973557 3.256496 3.197949 3.827331 1.426160 4.788746 3.608010 3.921894 4.637555 2.433512 0.000000 2.386566 7.688744 4.295768 3.868511 5.080875 2.465864 5.142229 4.741051 5.825361 1.404183 2.813638 6.566093 5.872452 4.563503 0.000000 2.499938 8.241750 4.957286 3.905270 4.420848 2.471361 6.090664 5.391193 4.807101 2.819164 1.415727 7.193628 6.768393 4.824965 2.449478 0.000000 1.405225 8.293701 5.155011 4.400073 5.287420 2.854713 6.161685 5.557035 5.837812 2.442910 2.444585 7.465560 6.813841 5.101478 1.417894 1.414762 0.000000 8.614751 2.395047 3.773057 5.006578 5.361423 5.610150 4.314084 2.476625 6.858187 5.653316 6.608419 4.769436 1.405887 2.809618 6.655013 7.497476 7.519032 0.000000 7.056297 2.510961 3.777659 4.380180 4.495937 4.516008 4.985780 2.479559 6.015242 4.785998 5.083208 5.687255 2.815402 1.411271 5.542619 5.809067 6.018007 2.435230 0.000000 8.199574 1.413139 4.292263 5.238785 5.425518 5.582442 5.192853 2.877023 6.959059 5.701672 6.335900 5.753341 2.450525 2.450824 6.525687 7.097256 7.184560 1.413475 1.414336 0.000000 1.463605 10.040557 7.549263 6.683399 7.306744 5.158379 8.600686 7.848677 7.638259 4.892879 4.305508 9.862813 9.103331 7.165201 3.725302 2.890810 2.451336 9.654377 7.859155 9.102656 0.000000 9.142478 1.460299 6.563495 7.269406 7.250641 7.337265 7.596513 5.174652 8.726240 7.456558 7.757251 8.150533 4.897410 4.303503 7.971784 8.259620 8.363820 3.722799 2.892886 2.448048 9.817975 0.000000 6.150934 7.612462 2.058611 1.110520 2.144953 2.132776 2.426365 3.381417 2.549605 2.941683 3.115781 3.106136 4.521420 4.035806 4.211066 4.346478 4.786166 5.804346 5.440111 6.202268 7.050394 8.321627 0.000000 6.377858 6.351599 3.125549 2.216796 1.105446 2.738134 4.360613 3.322188 2.187969 4.060620 2.755340 4.705132 4.596713 2.936859 5.040412 4.063243 5.046147 5.348436 4.013992 5.122603 6.877465 6.655009 3.037996 0.000000 7.628750 6.329450 2.545043 2.171921 1.105271 3.487810 3.344178 2.926242 2.174078 4.635380 4.051580 3.206289 3.887686 3.250009 5.890190 5.449448 6.235357 4.842718 4.348739 5.049282 8.317638 6.968538 2.683259 1.765376 0.000000 7.748746 6.247586 2.112855 3.406566 4.507030 4.281004 1.106137 2.672496 5.534091 4.103219 5.674252 2.188736 2.618633 4.049974 5.373768 6.670544 6.543229 3.940319 5.013870 4.980414 8.991987 7.401615 3.427267 5.201661 4.255145 0.000000 7.112077 7.507983 2.098733 2.613852 3.835399 3.511153 1.106919 3.366568 4.467714 3.533249 4.826059 2.177652 3.935061 4.548437 4.829705 5.860350 5.860010 5.328731 5.803161 6.138468 8.272542 8.498749 2.110845 4.719340 3.880275 1.766478 0.000000 6.478038 8.839457 4.281517 2.862412 2.214367 3.227765 4.998511 5.178719 1.105294 4.549573 2.934672 5.217115 6.470979 5.206831 5.388780 4.114380 5.213388 7.518931 6.465812 7.531784 6.834069 9.211707 2.735615 2.600721 3.110836 6.045012 4.812286 0.000000 7.774495 8.766443 3.894214 2.867438 2.198163 3.935637 4.175574 4.917860 1.106919 5.129408 4.220887 3.931013 5.962305 5.360974 6.254704 5.538359 6.431397 7.127095 6.634696 7.433351 8.338018 9.379507 2.426014 3.108488 2.510250 5.280760 4.061681 1.781934 0.000000 7.949938 8.538714 4.654176 3.554080 2.200006 4.376802 5.343536 5.288279 1.105570 5.764768 4.220905 5.121211 6.395870 5.303787 6.756845 5.496657 6.647995 7.316381 6.384188 7.324933 8.275835 8.921431 3.625064 2.507721 2.536531 6.399177 5.458579 1.785993 1.784443 0.000000 4.552977 6.728882 2.546589 2.735492 4.244809 2.172099 3.107952 3.181982 5.212803 1.095436 3.417937 4.619264 4.132028 3.624203 2.167163 3.914277 3.434816 5.154090 4.765588 5.435654 5.855299 7.384690 3.004922 4.548720 4.746587 3.218795 2.889702 5.150765 5.385035 6.222528 0.000000 4.651331 7.827005 4.169045 2.828705 2.638983 2.181391 5.342531 4.682762 2.826587 3.428953 1.094879 6.054738 6.108561 4.202209 3.908259 2.158817 3.424797 6.924156 5.322079 6.605876 4.942243 7.951715 3.321984 2.242593 3.710821 6.168984 5.273786 2.242813 3.740475 3.375327 4.335511 0.000000 8.790603 7.614265 2.849132 3.122898 3.250464 4.620927 2.201280 3.795419 3.599473 5.298043 5.634146 1.105421 4.203133 4.908316 6.682230 6.965361 7.415258 5.490636 6.050840 6.308747 9.729783 8.621067 2.739681 4.281082 2.721445 3.109508 2.523888 4.422880 2.955801 4.224963 4.945874 5.595663 0.000000 9.311317 6.317170 2.831757 3.784750 3.968960 5.213596 2.204722 3.147655 4.819740 5.693131 6.353116 1.104093 2.957263 4.397024 7.087619 7.643252 7.960613 4.103882 5.240152 5.130834 10.340842 7.481866 3.837774 4.749930 3.161338 2.575618 3.104947 5.710177 4.456045 5.334447 5.152789 6.414186 1.786637 0.000000 9.541530 7.815560 3.491324 4.281101 4.812443 5.617173 2.198368 4.287219 5.324156 5.895955 6.841099 1.106451 4.203469 5.645349 7.254499 8.058871 8.237263 5.476081 6.651701 6.591398 10.650647 9.015372 3.878687 5.781044 4.274081 2.507684 2.523046 6.054028 4.660497 6.007332 5.232571 7.013836 1.788907 1.791737 0.000000 8.639650 4.540645 2.744419 4.202152 4.827068 5.141096 2.569340 2.201693 6.126519 5.154750 6.395048 2.911818 1.093522 3.439300 6.382912 7.438113 7.432799 2.145694 3.908133 3.423338 9.800958 5.838299 4.643292 5.254270 4.254224 2.053674 3.609698 6.829768 6.076592 6.751005 4.421563 6.748038 3.847098 2.411456 3.434535 0.000000 5.495605 4.658580 2.729368 2.644290 2.842126 2.511846 4.196933 2.187370 4.265807 3.147916 2.950558 5.065679 3.434403 1.092210 3.982108 3.833750 4.277709 3.901059 2.153728 3.426215 6.250630 4.933519 3.748854 2.304697 3.180741 4.603542 4.713630 4.502602 4.987785 4.789115 3.490220 3.204924 5.141542 4.992342 6.106705 4.363379 0.000000 2.563766 8.004774 4.941838 4.747364 6.058405 3.463331 5.621956 5.317065 6.842606 2.185041 3.907882 7.123007 6.275798 5.222099 1.094415 3.432141 2.166603 6.994957 6.076263 6.918949 4.023815 8.313535 5.027115 6.054908 6.797760 5.663527 5.274740 6.429646 7.200127 7.801315 2.518791 5.002344 7.361503 7.654888 7.711503 6.719746 4.789163 0.000000 2.793387 8.915324 5.914309 4.772973 5.025754 3.452020 7.079625 6.298863 5.220816 3.913344 2.172731 8.095494 7.689877 5.605972 3.450142 1.094369 2.191519 8.352270 6.489282 7.838891 2.590857 8.790255 5.198652 4.540999 6.078062 7.707786 6.856376 4.424243 6.035648 5.750673 5.008392 2.466908 7.779058 8.518761 8.985754 8.403418 4.553259 4.345580 0.000000 9.592950 2.574071 4.659640 5.976268 6.333609 6.639260 4.951299 3.468945 7.793575 6.609497 7.681470 5.252437 2.177347 3.904336 7.601143 8.564767 8.529550 1.094770 3.422219 2.163908 10.669328 4.029253 6.695089 6.377221 5.724505 4.421512 5.981660 8.504095 7.982798 8.229219 6.012863 8.002583 6.071310 4.495145 5.799479 2.472090 4.995670 7.856700 9.433719 0.000000 6.935026 2.804999 4.640922 4.994466 4.967630 4.900723 5.945621 3.455366 6.409450 5.215778 5.187065 6.664322 3.909771 2.160055 5.763880 5.741750 6.013756 3.438492 1.094708 2.191119 7.575980 2.596168 6.094903 4.269765 4.949513 6.033930 6.693453 6.759890 7.160596 6.684621 5.380060 5.364520 6.933511 6.240256 7.662714 5.002711 2.449385 6.319221 6.274605 4.340232 0.000000 2.133975 10.678673 7.705153 6.675258 7.212187 5.213661 8.699262 8.162588 7.318013 5.128395 4.232457 9.875887 9.484622 7.559151 4.099753 2.878014 2.777828 10.147277 8.381036 9.661432 1.107864 10.508821 6.913399 6.850432 8.276285 9.198795 8.284741 6.410514 7.981128 7.929883 6.135592 4.735100 9.631727 10.422056 10.644377 10.132853 6.588984 4.529420 2.382473 11.186937 8.145858 0.000000 2.133401 9.543086 7.546710 6.686021 7.130603 5.205878 8.729483 7.687595 7.537603 5.118098 4.229312 9.936872 8.942458 6.831036 4.089948 2.876767 2.773837 9.375801 7.394038 8.685360 1.107809 9.190219 7.196918 6.549098 8.109627 9.139125 8.530125 6.793703 8.348247 8.067489 6.114612 4.732677 9.791846 10.310591 10.802089 9.731851 5.883484 4.514308 2.386900 10.404934 6.979491 1.809135 0.000000 2.048275 10.742803 8.467986 7.678843 8.370196 6.139063 9.475386 8.735667 8.720381 5.717261 5.372140 10.792184 9.933845 8.056152 4.434613 3.963693 3.329246 10.436944 8.674828 9.870242 1.099977 10.476303 8.025560 7.947674 9.368241 9.793097 9.120635 7.909821 9.394821 9.372075 6.601087 6.039125 10.707203 11.281531 11.544822 10.622042 7.190704 4.492754 3.684716 11.419484 8.363921 1.804572 1.804698 0.000000 8.343778 2.132685 6.539995 7.165000 7.291150 7.003797 7.647400 5.211201 8.767706 6.992226 7.359539 8.391760 5.115029 4.218187 7.336103 7.692194 7.683197 4.079955 2.874581 2.765606 9.005806 1.108626 8.229565 6.650234 7.169087 7.440867 8.454993 9.130869 9.465153 9.043360 6.982187 7.656323 8.860162 7.845693 9.269898 6.101606 4.709324 7.609671 8.207129 4.516440 2.388817 9.763947 8.378996 9.597564 0.000000 9.187808 2.133555 6.569733 7.107410 6.861139 7.225973 7.692693 5.229951 8.263597 7.547818 7.505584 8.136489 5.133348 4.228754 8.103220 8.067291 8.355044 4.097621 2.877948 2.775988 9.745402 1.108839 8.181970 6.172532 6.572506 7.651840 8.596310 8.765055 8.980986 8.337692 7.593393 7.553561 8.476773 7.449297 9.069124 6.116669 4.729553 8.575101 8.505453 4.532532 2.383089 10.363461 9.046765 10.467508 1.807707 0.000000 10.117262 2.048030 7.566729 8.334103 8.306688 8.423816 8.524078 6.161617 9.778244 8.498903 8.853628 9.025060 5.730085 5.373707 8.985740 9.328015 9.393554 4.442941 3.968176 3.332081 10.782421 1.100523 9.372988 7.722483 7.971631 8.257728 9.453944 10.290254 10.413504 9.942680 8.382203 9.046862 9.540291 8.297393 9.841215 6.588600 6.031822 9.268581 9.843323 4.511580 3.689645 11.509999 10.137007 11.394382 1.805135 1.804694 0.000000 C19H25NO2 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 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,13,14,15,16,18,19,6,8,17,20,4,3,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s1s15s16;s13;s14;s2s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3158656 0.1685414 0.1297470 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= 16653 NPrTT= 83973 LenC2= 14443 LenP2D= 44925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.69D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 262 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.555417819691 -942.686557026810 -0.131139207119 -942.903566052532 -0.217009025721 -942.904097199707 -0.000531147175 -942.917788149978 -0.013690950271 -942.918821232022 -0.001033082045 -942.918885232088 -0.000064000066 -942.918895991691 -0.000010759603 -942.919140758314 -0.000244766622 -942.919141013470 -0.000000255156 -942.919141287067 -0.000000273597 -942.919141645590 -0.000000358523 -942.919141676979 -0.000000031388 -942.919141678781 -0.000000001803 -942.919141678912 -0.000000000131 -942.919141678930 -0.000000000018 -942.919141679 16 9.380713211244e+02 -5.736004686256e+03 2.084266400296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214282. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.21D+02 1.14D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.46D+02 2.21D+00. 141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 5.66D-01 5.51D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.65D-04 1.59D-03. 80 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.26D-08 8.56D-06. 4 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.37D-12 9.50D-08. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 8.50D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.970 5.484 238.426 -13.387 -10.114 179.368 429.909 13.802 407.586 -42.421 -30.717 350.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5279.800S Mon Mar 5 21:20:51 2018 -18.78960 -18.77239 -14.00249 -9.96010 -9.94985 -9.93975 -9.93809 -9.93714 -9.92858 -9.92794 -9.90575 -9.90438 -9.90392 -9.89844 -9.89803 -9.89313 -9.89012 -9.88755 -9.88748 -9.88659 -9.88590 -9.88390 -0.96485 -0.94646 -0.85364 -0.77380 -0.75286 -0.71780 -0.68471 -0.68020 -0.67525 -0.66118 -0.65657 -0.63549 -0.61686 -0.59690 -0.55764 -0.55493 -0.53802 -0.53634 -0.52134 -0.49889 -0.47979 -0.46588 -0.44772 -0.43938 -0.42255 -0.41748 -0.41090 -0.40274 -0.40061 -0.39658 -0.39434 -0.38126 -0.37878 -0.37388 -0.36748 -0.36476 -0.36197 -0.35411 -0.35001 -0.34208 -0.33524 -0.33161 -0.32601 -0.31985 -0.31493 -0.31090 -0.30528 -0.29796 -0.29157 -0.28415 -0.27591 -0.27287 -0.26529 -0.26033 -0.22378 -0.21098 -0.20686 -0.18641 -0.14044 -0.03636 -0.02443 -0.02085 0.00373 0.04549 0.05869 0.07132 0.07746 0.08482 0.09032 0.09369 0.10079 0.10187 0.10775 0.11253 0.11712 0.12337 0.12796 0.13236 0.14204 0.14660 0.15148 0.15334 0.15642 0.16113 0.16704 0.16864 0.16965 0.17415 0.17691 0.17752 0.17992 0.18452 0.19068 0.19734 0.19925 0.20503 0.20914 0.21406 0.21539 0.22059 0.23136 0.23214 0.23617 0.24279 0.24773 0.25833 0.27320 0.27791 0.28335 0.29015 0.29378 0.29523 0.29796 0.30418 0.30533 0.31075 0.31482 0.31593 0.32041 0.32462 0.33310 0.33701 0.34319 0.35375 0.36341 0.37195 0.37536 0.37837 0.38163 0.38791 0.39268 0.39758 0.40481 0.41563 0.41782 0.42056 0.42423 0.42853 0.43459 0.43493 0.43944 0.44497 0.44861 0.45782 0.46587 0.47417 0.47635 0.48598 0.49114 0.49594 0.50430 0.51805 0.53002 0.55552 0.56668 0.58483 0.59270 0.60354 0.60544 0.61937 0.62692 0.64117 0.64838 0.66378 0.67292 0.67873 0.70215 0.71861 0.73915 0.74736 0.76964 0.78251 0.79242 0.80305 0.81463 0.82946 0.85646 0.87944 0.88048 0.89745 0.91538 0.92337 0.93059 0.95242 0.97360 0.97910 0.98526 0.99425 1.00032 1.01953 1.03143 1.03889 1.04596 1.04910 1.05370 1.05975 1.06623 1.07867 1.08278 1.08982 1.10395 1.11003 1.11863 1.12083 1.12477 1.14211 1.14747 1.16831 1.17991 1.20134 1.22183 1.23718 1.26264 1.27248 1.28085 1.32909 1.37434 1.38639 1.40930 1.43451 1.50880 1.52559 1.54824 1.60536 1.79886 1.81105 22.30112 22.34059 22.51307 22.52633 22.53382 22.55366 22.56604 22.58290 22.58722 22.59903 22.62432 22.64816 22.65549 22.67159 22.71689 22.73439 22.75171 22.79944 22.81382 31.59793 41.56303 41.57834 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 42 43 44 45 46 47 O O N 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 H H H H H H -0.265364 -0.272751 -0.187159 -0.191742 -0.404345 0.451561 -0.406531 0.422266 -0.733650 -0.352403 -0.424919 -0.678944 -0.370327 -0.305187 -0.371424 -0.384009 0.318018 -0.383270 -0.407339 0.315114 -0.537534 -0.536813 0.199363 0.217146 0.237017 0.221627 0.220417 0.228915 0.211974 0.222730 0.254029 0.236004 0.217720 0.239608 0.212804 0.227432 0.247190 0.248312 0.236690 0.241844 0.232939 0.219133 0.219414 0.244773 0.216465 0.214163 0.239040 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 O N C C C C C C C C C C C C C C C C C C C -0.265364 -0.272751 -0.187159 0.007622 0.049818 0.451561 0.035513 0.422266 -0.070030 -0.098374 -0.188915 -0.008813 -0.142895 -0.057997 -0.123111 -0.147319 0.318018 -0.141425 -0.174400 0.315114 0.145786 0.132855 0.00000 -1.03957054e+00 2.84290172e-01 8.72453268e-01 2.61969510e+02 5.48432763e+00 2.38425608e+02 -1.33868154e+01 -1.01143397e+01 1.79368161e+02 -13.4452 -7.7798 -6.7915 0.0004 0.0007 0.0010 5.0970 20.7840 43.3985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6544 20.3412 43.2890 48.5780 57.2436 81.9555 88.8460 98.1170 112.9537 131.5991 138.8852 164.6426 184.6627 198.4217 203.4395 219.2650 224.7031 239.1092 268.4784 286.0287 305.5488 331.0739 339.0874 356.9184 369.0189 416.1728 419.0660 436.6764 463.0026 478.2855 492.2015 515.2355 532.3768 540.2068 591.9311 630.6797 636.7638 674.2745 694.4017 714.5212 733.1836 777.2778 782.4842 786.0863 794.2898 807.3301 809.1216 825.5319 849.9018 905.4435 913.8429 917.0659 933.3260 939.4397 972.9449 986.6436 988.3939 990.1172 1001.8488 1005.8586 1043.7354 1064.2206 1085.6745 1087.6555 1111.8864 1113.8370 1117.0693 1123.7074 1134.1495 1154.7563 1159.2188 1178.9347 1183.8127 1188.8750 1194.7540 1229.0428 1229.6189 1237.4501 1260.5938 1290.7508 1300.5618 1301.7724 1318.4609 1327.5548 1343.2912 1368.4897 1370.5975 1379.6772 1393.1293 1408.1847 1415.6107 1431.3511 1434.4110 1438.9624 1463.6234 1464.3185 1464.4000 1471.9205 1474.8175 1475.1512 1477.8623 1480.8762 1489.3205 1495.4988 1498.3846 1511.1541 1572.7575 1581.7680 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