Gaussian 09 GINC-KIMIK2023 CBGUSER 000292263 EM64L-G09RevD.01 10-Apr-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,6,7,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,19.1/rA:35O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2;s1s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s5;s2;s3;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25505.inp" -scrdir="/scratch/" chk=000292263.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 000292263 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 9 4 8 22 5 9 23 5 6 20 7 21 10 11 12 13 9 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.2206 1.4893 1.4816 1.0264 1.4846 1.3934 1.022 1.5682 1.517 1.126 1.5177 1.1266 1.4025 1.4029 1.4026 1.402 1.5224 1.1157 1.1188 1.3977 1.0894 1.3977 1.088 1.3975 1.0895 1.3977 1.0899 1.3983 1.0892 1.3983 1.089 1.3986 1.0891 1.3984 1.0892 1.0884 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 5 5 9 2 2 2 5 5 6 3 3 3 4 4 7 4 4 10 5 5 12 2 2 2 9 9 24 1 1 3 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 22 22 9 23 23 5 6 20 6 20 20 4 7 21 7 21 21 10 11 11 12 13 13 9 24 25 24 25 25 3 8 8 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 111.2468 110.8597 110.1543 125.4227 116.1851 118.203 112.9336 109.2529 106.7885 109.8746 108.2048 109.706 111.3544 110.4981 106.717 109.6761 109.0532 109.4761 119.1184 121.2747 119.6067 119.1439 121.1194 119.7295 116.1339 109.4268 108.5253 109.1182 108.088 104.9581 118.938 122.8962 118.1657 120.0963 120.2032 119.7004 120.0768 120.5061 119.4161 120.0303 120.2663 119.7009 120.0317 120.2147 119.7532 120.2081 119.7971 119.9946 120.2199 119.8231 119.9568 120.173 119.832 119.995 120.182 119.815 120.0029 119.7919 120.1035 120.1045 119.8517 120.0698 120.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 22 22 22 4 4 4 22 22 22 9 9 9 23 23 23 5 5 23 23 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 3 3 4 4 21 21 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 2 2 24 24 25 25 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 6 20 5 6 20 9 24 25 9 24 25 4 7 21 4 7 21 1 8 1 8 3 7 21 3 7 21 3 7 21 10 11 10 11 10 11 12 13 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 1 3 1 3 1 3 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 58.3539 -179.045 -60.461 -64.5867 58.0145 176.5985 -45.0244 -169.0715 76.9226 78.3202 -45.7268 -159.7328 10.4591 132.6083 -108.4487 -164.4306 -42.2814 76.6616 -177.5546 2.3079 -2.7585 177.104 -40.6263 -163.2495 76.8756 -162.8798 74.4971 -45.3778 77.3629 -45.2603 -165.1351 119.0908 -61.0812 -116.4967 63.3313 2.3418 -177.8303 136.8797 -44.0999 -99.9906 79.0298 19.6256 -161.354 179.6858 -0.4296 -0.1451 179.7395 -179.818 0.558 0.0091 -179.6148 179.3152 -0.1113 0.281 -179.1456 -179.492 0.726 -0.4772 179.7408 -165.1179 15.0254 -40.9117 139.2317 72.7041 -107.1526 0.134 179.9905 -179.7511 0.1054 0.1387 -179.7236 179.7667 -0.0955 0.0767 -179.8974 179.5065 -0.4676 0.3168 -179.7121 -179.9002 0.0709 0.0138 179.8468 -179.8424 -0.0094 -0.1502 -179.9832 179.7119 -0.1211 -0.2387 179.8105 179.7354 -0.2154 0.0417 179.9925 -179.9293 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9843 LenP2D= 32522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00477 0.00536 0.00581 0.00729 0.01084 0.01446 0.01576 0.02065 0.02074 0.02086 0.02088 0.02094 0.02094 0.02105 0.02108 0.02110 0.02111 0.02114 0.02115 0.02115 0.02116 0.02117 0.02153 0.02236 0.02677 0.03516 0.04165 0.04821 0.05369 0.05470 0.06174 0.06517 0.06693 0.09685 0.10405 0.11817 0.13736 0.15677 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16021 0.16028 0.16356 0.18787 0.19398 0.21995 0.22000 0.22001 0.22029 0.22983 0.23518 0.23664 0.24740 0.25016 0.25309 0.25905 0.29436 0.30170 0.30644 0.30953 0.31049 0.31386 0.31730 0.32017 0.32955 0.34826 0.34847 0.34882 0.34902 0.34909 0.34919 0.34947 0.34980 0.35004 0.35083 0.35353 0.41635 0.41668 0.41686 0.41775 0.43077 0.44152 0.44291 0.45342 0.45403 0.45574 0.45897 0.45915 0.45967 0.46028 0.48842 0.82346 RFO step: Lambda=-7.81766251D-08. 1 2 0.00129406 0.00000072 0.00000084 0.00000073 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 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 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 2.39820 2.79142 2.78294 1.93967 2.80674 2.61753 1.93809 2.98642 2.88004 2.09452 2.88419 2.10007 2.67385 2.68259 2.67662 2.68188 2.90820 2.08416 2.09614 2.67016 2.07195 2.66854 2.07578 2.66941 2.07304 2.66882 2.07254 2.67094 2.07048 2.67250 2.07084 2.67229 2.07056 2.67310 2.07091 2.07048 2.07055 1.98626 1.97471 1.98930 2.23559 2.03945 2.00580 1.94667 1.93629 1.87209 1.93893 1.86360 1.90308 1.90318 1.92878 1.90629 1.95557 1.87390 1.89483 2.10612 2.10723 2.06981 2.10243 2.10423 2.07595 2.02449 1.92306 1.91720 1.87840 1.85786 1.85437 2.12683 2.12703 2.02832 2.10919 2.08294 2.09106 2.10824 2.09998 2.07496 2.10549 2.08655 2.09113 2.10323 2.08574 2.09409 2.09682 2.09123 2.09513 2.09617 2.09265 2.09436 2.09665 2.09138 2.09515 2.09783 2.09178 2.09357 2.08611 2.09896 2.09812 2.08723 2.09797 2.09797 1.02297 -3.08866 -1.01187 -1.28419 0.88736 2.96415 -0.74377 -2.88280 1.36327 1.55633 -0.58270 -2.61982 0.35069 2.50756 -1.69222 -2.86888 -0.71201 1.37140 3.10176 -0.08732 0.03687 3.13097 -0.78767 -2.92855 1.27569 -2.95774 1.18457 -0.89438 1.25234 -0.88854 -2.96749 2.08798 -1.04700 -2.01927 1.12894 0.02994 -3.10504 2.40683 -0.77182 -1.75007 1.35447 0.31651 -2.86214 -3.13173 0.00948 0.00339 -3.13858 3.12687 -0.01347 -0.00824 3.13460 3.10263 -0.03229 -0.00250 -3.13743 -3.10424 0.05387 0.00085 -3.12422 -2.93082 0.25827 -0.76844 2.42065 1.21374 -1.88035 0.00235 -3.14086 -3.13886 0.00111 0.00736 -3.13531 -3.13546 0.00506 0.00221 3.14065 3.13712 -0.00762 0.00109 -3.13643 3.12608 -0.01144 -0.00332 3.13783 3.13990 -0.00213 -0.00149 3.14054 3.14118 0.00003 -0.00024 3.13642 -3.13868 -0.00201 -0.00140 -3.13806 3.13612 -0.00054 -0.00001 0.00001 -0.00004 0.00001 -0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00040 -0.00048 -0.00065 -0.00074 -0.00021 -0.00030 0.00059 0.00070 -0.00034 -0.00022 -0.00068 -0.00047 0.00025 0.00046 -0.00019 -0.00015 -0.00011 -0.00007 0.00018 0.00019 0.00010 0.00010 -0.00132 -0.00138 -0.00137 -0.00144 -0.00151 -0.00158 0.00018 0.00015 0.00006 0.00004 0.00000 0.00002 -0.00021 -0.00019 0.00006 0.00003 0.00002 -0.00001 -0.00003 -0.00006 -0.00004 -0.00007 0.00008 -0.00007 0.00011 -0.00004 -0.00016 -0.00002 -0.00018 -0.00004 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00016 -0.00005 -0.00022 -0.00002 -0.00012 0.00004 0.00000 -0.00018 0.00010 0.00001 0.00010 -0.00006 0.00003 -0.00001 0.00003 -0.00002 0.00014 0.00003 0.00003 -0.00003 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00033 -0.00009 0.00021 0.00010 -0.00004 0.00000 0.00010 -0.00041 0.00024 0.00032 -0.00005 -0.00019 -0.00010 -0.00016 -0.00003 -0.00005 0.00045 -0.00009 -0.00005 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00016 -0.00003 0.00025 -0.00002 -0.00020 -0.00019 0.00006 -0.00005 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00006 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00043 -0.00025 -0.00056 -0.00099 -0.00080 -0.00112 0.00154 0.00148 0.00158 0.00195 0.00189 0.00200 -0.00018 -0.00042 -0.00065 0.00086 0.00062 0.00039 0.00077 0.00120 -0.00025 0.00018 -0.00019 0.00012 -0.00003 0.00003 0.00034 0.00020 0.00012 0.00043 0.00028 -0.00193 -0.00102 -0.00187 -0.00096 -0.00187 -0.00096 -0.00048 -0.00052 -0.00076 -0.00080 -0.00029 -0.00033 0.00059 0.00067 -0.00030 -0.00023 -0.00067 -0.00048 0.00023 0.00041 -0.00014 -0.00008 -0.00011 -0.00004 0.00011 0.00010 0.00008 0.00006 -0.00142 -0.00186 -0.00137 -0.00181 -0.00170 -0.00213 0.00015 0.00013 0.00008 0.00006 0.00000 0.00002 -0.00018 -0.00017 0.00008 0.00005 0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00003 0.00008 -0.00004 0.00010 -0.00002 -0.00016 -0.00004 -0.00017 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 2.39804 2.79136 2.78272 1.93965 2.80662 2.61757 1.93810 2.98624 2.88014 2.09453 2.88429 2.10001 2.67388 2.68258 2.67665 2.68186 2.90834 2.08419 2.09617 2.67013 2.07196 2.66859 2.07579 2.66939 2.07305 2.66885 2.07256 2.67099 2.07048 2.67249 2.07085 2.67233 2.07056 2.67309 2.07091 2.07049 2.07055 1.98660 1.97462 1.98951 2.23568 2.03941 2.00580 1.94677 1.93588 1.87233 1.93925 1.86354 1.90289 1.90308 1.92862 1.90626 1.95551 1.87435 1.89474 2.10607 2.10727 2.06983 2.10245 2.10420 2.07595 2.02465 1.92303 1.91745 1.87838 1.85766 1.85418 2.12689 2.12698 2.02832 2.10920 2.08288 2.09111 2.10823 2.10002 2.07494 2.10549 2.08653 2.09115 2.10324 2.08580 2.09403 2.09680 2.09126 2.09513 2.09617 2.09263 2.09439 2.09665 2.09138 2.09515 2.09782 2.09175 2.09361 2.08612 2.09894 2.09812 2.08723 2.09797 2.09798 1.02254 -3.08891 -1.01244 -1.28518 0.88656 2.96303 -0.74223 -2.88132 1.36485 1.55828 -0.58081 -2.61783 0.35051 2.50714 -1.69287 -2.86802 -0.71139 1.37179 3.10253 -0.08613 0.03662 3.13115 -0.78786 -2.92843 1.27566 -2.95771 1.18491 -0.89418 1.25246 -0.88811 -2.96720 2.08604 -1.04802 -2.02114 1.12798 0.02807 -3.10600 2.40635 -0.77234 -1.75083 1.35367 0.31622 -2.86247 -3.13114 0.01015 0.00309 -3.13881 3.12620 -0.01395 -0.00802 3.13501 3.10249 -0.03238 -0.00260 -3.13747 -3.10413 0.05397 0.00093 -3.12416 -2.93224 0.25641 -0.76981 2.41884 1.21204 -1.88249 0.00250 -3.14073 -3.13878 0.00117 0.00737 -3.13529 -3.13564 0.00489 0.00229 3.14070 3.13714 -0.00764 0.00107 -3.13648 3.12608 -0.01147 -0.00324 3.13780 3.13999 -0.00215 -0.00164 3.14050 3.14101 -0.00003 -0.00027 3.13640 -3.13867 -0.00200 -0.00140 -3.13807 3.13615 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.006434 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.202191e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 9 4 8 22 5 9 23 5 6 20 7 21 10 11 12 13 9 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.2691 1.4772 1.4727 1.0264 1.4853 1.3851 1.0256 1.5803 1.5241 1.1084 1.5262 1.1113 1.4149 1.4196 1.4164 1.4192 1.539 1.1029 1.1092 1.413 1.0964 1.4121 1.0985 1.4126 1.097 1.4123 1.0967 1.4134 1.0956 1.4142 1.0958 1.4141 1.0957 1.4145 1.0959 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 5 5 9 2 2 2 5 5 6 3 3 3 4 4 7 4 4 10 5 5 12 2 2 2 9 9 24 1 1 3 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 22 22 9 23 23 5 6 20 6 20 20 4 7 21 7 21 21 10 11 11 12 13 13 9 24 25 24 25 25 3 8 8 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 113.8044 113.1425 113.9784 128.0896 116.8517 114.9238 111.536 110.9411 107.2629 111.0926 106.7763 109.0387 109.0442 110.511 109.2222 112.0458 107.3666 108.5657 120.6718 120.7356 118.5916 120.4601 120.5634 118.9431 115.9949 110.1834 109.8473 107.6244 106.4475 106.2476 121.8582 121.8698 116.214 120.8475 119.3434 119.809 120.7935 120.3203 118.8862 120.6354 119.5503 119.8131 120.5061 119.5043 119.9828 120.1387 119.8189 120.0423 120.1018 119.9001 119.9981 120.1291 119.8272 120.0435 120.1966 119.8501 119.9528 119.5251 120.2616 120.2133 119.5895 120.205 120.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 22 22 22 4 4 4 22 22 22 9 9 9 23 23 23 5 5 23 23 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 3 3 4 4 21 21 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 2 2 24 24 25 25 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 5 6 20 5 6 20 9 24 25 9 24 25 4 7 21 4 7 21 1 8 1 8 3 7 21 3 7 21 3 7 21 10 11 10 11 10 11 12 13 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 1 3 1 3 1 3 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 58.6118 -176.9672 -57.9761 -73.5789 50.8421 169.8332 -42.6149 -165.1722 78.1094 89.1709 -33.3865 -150.1048 20.0929 143.6725 -96.9572 -164.3746 -40.795 78.5754 177.7177 -5.0033 2.1126 179.3916 -45.1301 -167.7934 73.0918 -169.466 67.8707 -51.2441 71.7536 -50.9098 -170.0246 119.6323 -59.9889 -115.6954 64.6834 1.7156 -177.9056 137.9011 -44.222 -100.2716 77.6053 18.1348 -163.9884 -179.435 0.5432 0.1942 -179.8276 179.1567 -0.7718 -0.4723 179.5992 177.7678 -1.8503 -0.1431 -179.7612 -177.86 3.0866 0.0487 -179.0047 -167.9237 14.7976 -44.0284 138.693 69.5423 -107.7363 0.1347 -179.9582 -179.8433 0.0637 0.4219 -179.6398 -179.6486 0.2897 0.1266 179.9461 179.7438 -0.4368 0.0625 -179.7044 179.1114 -0.6555 -0.1904 179.7846 179.9028 -0.1222 -0.0853 179.9397 179.9765 0.0015 -0.0138 179.7036 -179.8329 -0.1154 -0.08 -179.7975 179.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 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0.20937 0.41963 0.39668 1.15944 0.83082 0.84103 0.78335 0.95815 0.95116 1.11510 0.16743 0.16662 0.29090 1.15919 0.83111 0.82181 0.73431 0.95716 1.04113 1.10796 0.11562 0.26345 0.36511 1.17437 0.81392 0.72588 0.68512 0.88694 0.80211 0.90314 0.09773 0.04925 0.23911 1.17436 0.81391 0.72506 0.65613 0.77899 0.89390 0.91854 0.03876 0.08699 0.18027 1.17435 0.81388 0.75800 0.36582 0.90131 0.81220 0.88953 -0.18045 0.08192 -0.22329 1.17436 0.81390 0.75576 0.37418 0.86545 0.89161 0.84930 -0.02912 -0.15050 -0.06001 1.17429 0.81419 0.73357 0.64998 0.79404 0.93070 0.92982 0.07885 0.22144 0.21314 1.17451 0.81414 0.79480 0.22077 0.88158 0.82933 0.79447 0.06431 0.14725 0.13978 1.17436 0.81399 0.75433 0.55198 0.92934 0.80371 0.89577 0.09973 0.22078 0.21625 1.17433 0.81400 0.75006 0.53113 0.93174 0.81493 0.89366 0.08918 0.23431 0.16909 1.17436 0.81400 0.75310 0.54952 0.85664 0.92582 0.84870 0.18856 0.08543 0.23631 1.17434 0.81400 0.75006 0.54133 0.86678 0.92572 0.84346 0.21933 0.07983 0.19762 1.17439 0.81410 0.75614 0.51385 0.92956 0.79904 0.89239 0.03851 0.20819 0.10192 1.17438 0.81409 0.75470 0.51998 0.92384 0.80115 0.89773 0.01448 0.20514 0.15003 1.17438 0.81411 0.75593 0.51362 0.85863 0.92229 0.84101 0.17558 0.02805 0.14394 1.17438 0.81410 0.75586 0.51370 0.85431 0.92104 0.84633 0.14311 0.02257 0.18685 1.17439 0.81414 0.75556 0.52415 0.94332 0.79833 0.87972 0.14448 0.17157 0.03677 1.17439 0.81414 0.75563 0.52411 0.84660 0.93829 0.83594 0.09419 0.14943 0.11229 0.51076 0.23080 0.51189 0.24117 0.50782 0.22702 0.49056 0.19070 0.50437 0.23831 0.50522 0.24775 0.51903 0.24220 0.52174 0.25035 0.51851 0.23715 0.51731 0.22368 0.51906 0.24951 0.51942 0.25003 0.51915 0.24966 0.51896 0.24934 0.51905 0.24664 0.51898 0.24669 3.9115 2.0046 0.7920 4.4660 -125.9797 -107.7754 -105.2933 -6.7165 5.1450 -6.2392 -12.9635 5.2407 7.7228 -6.7165 5.1450 -6.2392 157.3955 33.1940 -1.4919 2.6082 48.3628 -6.8463 1.0040 0.4780 9.1426 -6.9090 -3742.9509 -2562.0614 -540.1081 -246.5396 21.1474 65.1626 -120.7816 1.6160 -71.1961 -1122.8294 -607.2560 -563.2782 -38.9875 74.6191 7.7824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,6,7,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,19.1/rA:35O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2;s1s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s5;s2;s3;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721799 0.000000 2.320514 2.816869 0.000000 4.178006 1.477155 2.497053 0.000000 3.724859 2.528505 1.485260 1.580345 0.000000 5.658282 2.472640 3.840389 1.524050 2.560031 0.000000 4.724691 3.867088 2.474669 2.576351 1.526245 3.131576 0.000000 2.457905 1.472669 2.483988 2.471186 2.990743 3.810065 4.308236 0.000000 1.269073 2.554171 1.385136 2.917966 2.581251 4.389730 3.742426 1.538953 0.000000 6.695363 3.569099 4.894339 2.554381 3.623943 1.414939 3.722650 4.816673 5.451987 0.000000 6.264779 3.069644 4.456882 2.559165 3.172844 1.419568 3.876927 4.474039 5.024548 2.437152 0.000000 5.989440 4.839341 3.686426 3.510727 2.554880 3.495873 1.416405 5.510899 5.003243 3.936867 3.888707 0.000000 4.807224 4.544951 2.942021 3.307898 2.558580 4.057585 1.419187 4.689230 4.024061 4.336084 5.064307 2.442515 0.000000 8.033511 4.749865 6.171138 3.857259 4.809476 2.459447 4.801615 6.096874 6.775222 1.412988 2.819008 4.656739 5.493288 0.000000 7.676812 4.384010 5.830063 3.860043 4.479885 2.462073 4.925157 5.827441 6.434824 2.819811 1.412133 4.620183 6.088189 2.442918 0.000000 7.075438 6.115660 4.847818 4.712760 3.856345 4.602818 2.457788 6.739290 6.172978 4.692511 5.067564 1.412589 2.823152 5.231845 5.576161 0.000000 6.105169 5.885147 4.307309 4.563499 3.858038 5.043414 2.458351 6.084801 5.408211 5.033262 6.018039 2.821650 1.412277 5.990220 6.843473 2.444605 0.000000 8.466526 5.084424 6.570860 4.372185 5.163332 2.848179 5.321575 6.528133 7.198872 2.449434 2.448954 4.966317 6.275671 1.413401 1.414227 5.653971 6.834530 0.000000 7.129159 6.563207 5.102247 5.148979 4.369886 5.276715 2.844170 6.986696 6.346212 5.194068 6.023764 2.449587 2.450519 5.874608 6.625263 1.414114 1.414542 6.560380 0.000000 4.266527 2.093371 2.802146 1.108373 2.176496 2.157148 2.711198 2.680579 3.112333 2.613102 3.458273 3.812802 2.946173 4.024140 4.618774 4.793933 4.137708 4.847854 4.931374 0.000000 4.230508 2.861604 2.127875 2.186531 1.111307 2.704220 2.155109 3.505152 3.144378 3.944991 2.775505 2.627922 3.441936 4.915245 4.036789 4.033669 4.605254 4.957840 4.844885 3.074067 0.000000 4.155443 1.026428 3.260507 2.104122 2.884836 2.664980 4.314942 2.109717 3.054687 3.922927 2.747004 5.085969 5.214626 4.904191 4.021213 6.439310 6.541312 4.948172 7.071019 2.976497 2.814590 0.000000 2.491837 3.837828 1.025593 3.431281 2.152652 4.681351 2.658366 3.402217 2.041507 5.684773 5.233872 3.752497 2.954702 6.926502 6.561844 4.764990 4.163682 7.309710 4.937351 3.663798 2.629518 4.219091 0.000000 2.665320 2.122710 3.284111 3.406244 3.886030 4.588956 5.293244 1.102889 2.147683 5.658909 5.025413 6.433834 5.745691 6.852239 6.335403 7.714670 7.149921 7.146669 8.028672 3.731299 4.188877 2.341852 4.105154 0.000000 2.803167 2.123291 3.091445 2.883463 3.605856 4.212827 4.688199 1.109230 2.136686 4.949646 5.114059 5.980895 4.771819 6.277123 6.405771 7.084054 6.096654 6.909329 7.137766 2.654650 4.327905 2.966696 3.946006 1.769553 0.000000 6.608799 3.811786 4.937300 2.752703 3.840886 2.173637 3.758937 4.830687 5.432077 1.096430 3.431470 4.187786 4.001978 2.176920 3.916237 4.775132 4.613930 3.441148 4.971160 2.344368 4.426651 4.404247 5.698201 5.761005 4.731411 0.000000 5.823874 2.954036 4.148963 2.776721 3.062197 2.190021 4.037227 4.220044 4.656378 3.439150 1.098458 4.111895 5.322187 3.917325 2.167805 5.418382 6.386330 3.436397 6.431395 3.840570 2.377681 2.346575 4.881529 4.613126 5.049997 4.348126 0.000000 6.298711 4.834261 3.998311 3.650181 2.755177 3.372500 2.177672 5.666255 5.265524 3.994038 3.348446 1.097004 3.437360 4.519997 3.964394 2.177081 3.918645 4.512092 3.441984 4.222971 2.379012 4.858129 4.141027 6.476348 6.288730 4.511699 3.453411 0.000000 4.110006 4.301287 2.676354 3.303531 2.759609 4.359729 2.179456 4.148584 3.458507 4.686382 5.477834 3.436301 1.096739 5.975241 6.617084 3.919814 2.178407 6.833580 3.443608 2.735454 3.797786 5.098352 2.747247 5.199627 4.057118 4.218377 5.680763 4.343390 0.000000 8.864668 5.650361 7.028175 4.729735 5.696895 3.448047 5.514730 6.934083 7.626353 2.176381 3.914640 5.337063 6.013009 1.095649 3.437692 5.680728 6.321817 2.179156 6.168000 4.699259 5.900276 5.893775 7.758758 7.722255 6.984623 2.502857 5.012968 5.317447 6.490700 0.000000 8.284355 5.097665 6.490820 4.734591 5.198321 3.452000 5.706884 6.509477 7.083514 3.915643 2.176647 5.282107 6.959456 3.437446 1.095844 6.238114 7.711692 2.179586 7.400136 5.588728 4.564848 4.551899 7.174282 6.892992 7.189841 5.012071 2.489065 4.461741 7.518475 4.345714 0.000000 8.048467 6.939651 5.790253 5.554597 4.729691 5.223960 3.447392 7.666081 7.132239 5.249113 5.472810 2.176148 3.918834 5.528960 5.747612 1.095692 3.439157 5.775967 2.179846 5.728310 4.716479 7.159086 5.691526 8.605199 8.067844 5.452520 5.831635 2.502983 5.015482 5.921026 6.282430 0.000000 6.484643 6.577676 4.973715 5.330320 4.733364 5.905103 3.448967 6.623346 5.927499 5.785480 6.979278 3.917512 2.176266 6.762425 7.813302 3.438645 1.095876 7.720470 2.179410 4.734240 5.570989 7.323485 4.780238 7.690875 6.478821 5.202356 7.372030 5.014512 2.505838 6.983607 8.720438 4.346428 0.000000 9.553170 6.144907 7.644572 5.467821 6.222759 3.943828 6.306647 7.598773 8.286657 3.443437 3.442630 5.812820 7.248044 2.181507 2.181735 6.360600 7.696266 1.095650 7.295621 5.922158 5.962606 5.957120 8.359898 8.181326 7.974219 4.347165 4.339357 5.305981 7.853631 2.514079 2.513472 6.328000 8.570794 0.000000 8.130839 7.631361 6.165471 6.204587 5.465545 6.255203 3.939852 8.049294 7.396362 6.031309 6.986216 3.443182 3.443815 6.578329 7.469843 2.181574 2.181958 7.284037 1.095686 5.931849 5.919525 8.149558 5.945547 9.100510 8.150743 5.756302 7.439411 4.347443 4.349083 6.733594 8.224938 2.513916 2.512933 7.922215 0.000000 0.4275704 0.3447050 0.2162859 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= 217 217 217 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9822 LenP2D= 32344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 217 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.644314769196 -802.629433393966 0.014881375230 -802.837019273436 -0.207585879470 -802.846858824944 -0.009839551508 -802.955223530687 -0.108364705743 -802.958492361152 -0.003268830465 -802.959024708923 -0.000532347771 -802.959161067382 -0.000136358458 -802.959164025452 -0.000002958071 -802.959179961855 -0.000015936403 -802.959179991233 -0.000000029378 -802.959180292675 -0.000000301442 -802.959180415994 -0.000000123318 -802.959180452242 -0.000000036249 -802.959180452910 -0.000000000668 -802.959180452957 -0.000000000047 -802.959180452975 -0.000000000018 -802.959180453 17 7.995614797704e+02 -4.608781461677e+03 1.636008888105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53889560e+00 7.88650951e-01 3.11588011e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.070963703 -0.015721709 0.000789692 -0.006955030 0.003803165 0.000791320 0.019408007 -0.004949368 -0.013867043 -0.002275633 -0.006593369 -0.005417772 -0.003601296 -0.002241131 0.010184336 -0.012092141 0.005301957 -0.008744670 0.001727179 -0.010548936 0.009225557 0.006090006 -0.009555439 -0.012732701 0.044611267 0.019135864 0.009218338 -0.000352489 0.001532351 -0.002984188 -0.002554197 -0.001895128 0.002416945 0.003336451 -0.000373174 0.003384086 -0.005242635 -0.003081562 -0.005202552 0.006035068 0.004687116 -0.007806892 0.003406163 -0.005186136 0.008773169 0.007895360 0.004863524 0.005310381 -0.005700778 0.004085375 -0.007357508 0.010274197 0.000695565 0.000913327 0.001750281 0.010886928 -0.001401656 0.002295159 -0.004254456 0.010209003 0.000477323 0.003373744 -0.009913743 0.003960836 -0.002553619 0.002067846 -0.004648505 -0.002899437 0.000210890 0.000488567 0.008013345 0.001421189 -0.000216624 0.000461911 0.006246539 -0.002903204 0.001629311 -0.002972640 -0.003431185 -0.002718759 0.005033493 0.001761491 -0.003098589 0.003085125 -0.003562484 -0.002733379 -0.001141315 0.002761740 0.002021929 -0.002948080 0.002132660 -0.001920919 0.003741135 0.003104928 0.002442132 0.002336107 -0.002497627 0.002329330 -0.002961191 0.004960777 0.000243966 0.000684255 0.000520070 0.004817599 -0.000590782 0.070963703 0.010123119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.969150144513 -802.969168940596 -0.000018796083 -802.969168247534 0.000000693062 -802.969169085327 -0.000000837792 -802.969169099248 -0.000000013922 -802.969169104243 -0.000000004994 -802.969169104732 -0.000000000489 -802.969169104751 -0.000000000020 -802.969169104782 -0.000000000030 -802.969169105 9 7.988756030955e+02 -4.582233405471e+03 1.623140269207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.726305 -14.026151 -13.996278 -9.995101 -9.958232 -9.951403 -9.933804 -9.924467 -9.923697 -9.916527 -9.916061 -9.914488 -9.914223 -9.914109 -9.913915 -9.913427 -9.913083 -9.912717 -9.912503 -0.940684 -0.865309 -0.825203 -0.786918 -0.781576 -0.725322 -0.692700 -0.683662 -0.681994 -0.657628 -0.626352 -0.597935 -0.560113 -0.553348 -0.544998 -0.536755 -0.514318 -0.485991 -0.474208 -0.451297 -0.443923 -0.438271 -0.418447 -0.414137 -0.410908 -0.395123 -0.391529 -0.387680 -0.381700 -0.379048 -0.371365 -0.360758 -0.347004 -0.334873 -0.331703 -0.328758 -0.312901 -0.310959 -0.308062 -0.307123 -0.302569 -0.237968 -0.235461 -0.234839 -0.229728 -0.219540 -0.206935 -0.170800 -0.049873 -0.048815 -0.047348 -0.043873 -0.019337 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1.073227 1.097601 1.106450 1.127141 1.128814 1.153879 1.194607 1.200485 1.233267 1.256552 1.279877 1.315076 1.347034 1.348912 1.386599 1.470223 1.483855 1.496439 1.615948 1.691743 22.290372 22.343797 22.427748 22.520663 22.533851 22.550268 22.554153 22.593922 22.617166 22.642753 22.672360 22.675779 22.684766 22.695001 22.769355 22.775018 31.483998 31.529580 41.563884 29.117854 22.045218 22.048129 15.957896 15.957853 15.957617 15.956789 15.954544 15.954670 15.954489 15.955640 15.955908 15.955799 15.956004 15.955540 15.956240 15.954757 15.954657 15.954660 2.409364 1.873189 1.942740 1.515705 1.535209 1.591943 1.638294 1.599032 1.607342 1.681876 1.588256 1.600546 1.396364 1.454215 1.458834 1.557291 1.414769 1.115470 1.055630 1.278805 1.450359 1.233201 1.433321 1.327799 1.338486 1.263136 1.461565 1.323117 1.204869 1.218264 1.326302 1.425358 1.784693 1.725840 1.043220 1.033058 1.422912 1.392518 1.449308 1.466635 1.425945 1.319409 1.163654 1.144105 1.211196 2.000073 2.023675 2.006644 1.433641 1.408657 1.412911 1.433051 2.065823 1.309767 1.434540 1.384238 1.424257 1.246569 1.324227 1.317039 1.381261 1.435448 1.151545 1.166759 1.273883 1.250757 1.216789 1.420840 1.377200 1.451787 1.688451 1.561213 1.481371 1.609625 1.693542 1.268552 1.265768 1.507222 1.267007 1.205849 1.246914 1.506226 1.345437 1.318097 1.264546 1.480507 1.413790 1.353266 1.470984 1.531575 1.590330 1.675683 1.894304 1.655905 1.528143 1.576105 1.864238 1.860810 1.411209 1.554519 1.754778 1.700026 1.680633 1.726806 1.941861 1.595365 2.050499 2.059033 1.785231 1.988635 1.670748 2.112722 1.970393 1.781686 1.900312 2.175599 2.096852 2.071592 2.035670 1.900103 1.956568 2.332045 2.488990 2.003881 2.078993 2.644174 2.178269 2.177729 2.191325 2.237824 2.467645 2.929166 2.482578 1.908429 2.476420 2.207035 2.022761 2.083201 2.129695 2.607731 2.567816 2.366449 2.421327 2.466607 2.608497 2.661016 2.623856 2.583714 2.656104 2.759566 2.698757 2.930035 2.961626 2.954784 2.895643 2.876206 2.947480 2.796827 2.790137 3.024917 3.016761 3.059385 2.935768 2.924032 2.753277 2.734462 2.686642 2.671394 2.675534 2.604054 2.718616 2.642162 2.697540 2.844432 3.050810 2.881079 2.971872 3.000349 2.924879 3.463224 2.946349 3.051647 3.623956 5.104120 57.411560 57.405784 57.407086 57.414111 57.407482 57.405928 57.405594 57.386581 57.403193 57.396894 57.398165 57.391256 57.390882 57.399382 57.381588 57.383302 80.074824 80.071172 105.844584 7.988756030955D+02 PT2580.700S 2018-04-10T05:31:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.234174 -0.264005 -0.396850 -0.377577 -0.266907 0.606722 0.515060 -0.540029 0.139050 -0.460266 -0.402433 -0.432435 -0.412459 -0.228094 -0.255515 -0.227550 -0.232249 -0.242428 -0.245013 0.258438 0.246938 0.265161 0.318741 0.257322 0.247038 0.238767 0.227909 0.244345 0.259006 0.231421 0.230545 0.231192 0.231694 0.234305 0.234330 0.00000 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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 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85920 0.97250 0.85679 1.03118 1.23823 1.10654 0.22950 0.43806 0.40580 1.15931 0.83101 0.82926 0.75677 0.96303 0.95482 1.13906 0.16634 0.16505 0.32566 1.15919 0.83111 0.82232 0.73576 0.95616 1.02672 1.12313 0.11356 0.23521 0.39098 1.17436 0.81394 0.72683 0.67463 0.88385 0.80216 0.91048 0.09424 0.03777 0.23385 1.17438 0.81392 0.72769 0.64204 0.76912 0.89242 0.92600 0.02955 0.08510 0.17984 1.17438 0.81392 0.75671 0.38854 0.89552 0.80387 0.88725 -0.17122 0.09645 -0.22771 1.17439 0.81395 0.75437 0.39664 0.85151 0.88384 0.85380 0.00445 -0.14109 -0.09282 1.17428 0.81421 0.73496 0.63944 0.78979 0.93019 0.93842 0.07031 0.20444 0.22019 1.17458 0.81416 0.79359 0.23939 0.87313 0.83513 0.76465 0.05245 0.15886 0.15697 1.17440 0.81402 0.75393 0.56459 0.92165 0.79514 0.89456 0.09721 0.22277 0.20956 1.17437 0.81402 0.74921 0.55157 0.92305 0.80434 0.89157 0.08164 0.24377 0.16280 1.17439 0.81403 0.75255 0.56432 0.83940 0.91762 0.85586 0.18793 0.08655 0.22870 1.17438 0.81402 0.74970 0.56000 0.85314 0.91687 0.84585 0.22726 0.07441 0.19044 1.17442 0.81413 0.75597 0.52431 0.92033 0.79098 0.89175 0.03543 0.21447 0.10075 1.17441 0.81412 0.75453 0.53085 0.91623 0.79158 0.89673 0.01843 0.21028 0.14279 1.17442 0.81414 0.75579 0.52395 0.84286 0.91196 0.84904 0.18683 0.02787 0.13544 1.17442 0.81413 0.75569 0.52519 0.83783 0.91268 0.85298 0.14893 0.02876 0.17681 1.17442 0.81416 0.75553 0.53659 0.93748 0.78814 0.87636 0.14165 0.18266 0.03124 1.17442 0.81417 0.75563 0.53642 0.83048 0.93119 0.83956 0.11524 0.14693 0.09665 0.51722 0.22545 0.51709 0.23802 0.50316 0.22183 0.48977 0.18935 0.50933 0.23698 0.50890 0.24086 0.51578 0.25135 0.51738 0.26342 0.51537 0.25031 0.51408 0.22999 0.51580 0.25628 0.51617 0.25700 0.51586 0.25680 0.51578 0.25644 0.51563 0.25372 0.51563 0.25373 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270319 -0.290310 -0.394145 -0.352106 -0.240060 0.582286 0.500957 -0.516227 0.137096 -0.447826 -0.396342 -0.421344 -0.406054 -0.222540 -0.249947 -0.222311 -0.227412 -0.238231 -0.240680 0.257328 0.244892 0.275006 0.320881 0.253694 0.250238 0.232872 0.219201 0.234319 0.255928 0.227924 0.226827 0.227337 0.227772 0.230652 0.230645 0.00000 1.72659551e+00 7.82670507e-01 3.66348684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3886 1.9893 0.9312 4.9076 -128.5488 -107.4678 -104.8152 -7.7353 4.4184 -6.4955 -14.9382 6.1428 8.7954 -7.7353 4.4184 -6.4955 174.5977 32.8682 -0.4793 6.5169 53.3359 -3.5382 3.8473 0.6198 10.0841 -4.4872 -3868.8573 -2606.3428 -553.4488 -315.1052 10.8456 30.1431 -139.1124 10.8974 -88.2605 -1170.3093 -621.6337 -571.4722 -50.2002 74.7470 -2.0052 0 -802.9691691 5.125E-9 2.381E-5 -11.1061854,4.567024,6.5391613,-5.7509892,3.2850069,-4.8292217 C01 [X(C16H16N2O1)] 1.7265955 0.7826705 0.3663487 @ 0.000013711 0.000003211 0.000003464 -0.000047548 -0.000015148 -0.000015774 0.000061082 -0.000055255 0.000013396 -0.000050695 0.000047700 0.000054656 -0.000012206 -0.000086666 -0.000041895 0.000009357 0.000017725 0.000005141 -0.000011787 0.000030074 0.000002741 0.000097198 -0.000042806 -0.000017997 -0.000036017 0.000088128 -0.000012137 0.000035487 -0.000032027 -0.000006676 -0.000007005 0.000008782 -0.000006002 -0.000002273 0.000023026 -0.000007528 0.000010259 -0.000010919 0.000005043 -0.000021340 0.000004196 -0.000014878 0.000017321 0.000001966 -0.000004251 -0.000002718 -0.000018680 0.000002330 0.000001221 0.000005323 -0.000001494 -0.000005059 -0.000001604 0.000018680 -0.000013584 -0.000002386 -0.000018370 0.000013415 0.000009442 0.000005230 -0.000021127 0.000033491 0.000003195 0.000024715 0.000004749 0.000010265 -0.000011962 0.000004070 0.000009768 0.000001967 -0.000007767 0.000014139 -0.000016774 -0.000013135 0.000013591 -0.000009654 0.000001644 -0.000000333 0.000006369 -0.000002645 0.000003031 -0.000000847 -0.000000444 0.000003688 -0.000009639 -0.000000683 -0.000005735 0.000000133 0.000002031 0.000001442 -0.000000581 0.000004774 0.000004795 -0.000003914 0.000002663 -0.000004848 -0.000005869 -0.000007400 -0.000009013 0.000002465 0.000004913 0.000000006 -0.000004099 -0.000000341 -0.000007670 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,6,7,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,19.1/rA:35O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2;s1s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s5;s2;s3;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292263 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,6,7,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,19.1/rA:35O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2;s1s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s5;s2;s3;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26110.inp" -scrdir="/scratch/" chk=000292263-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 000292263 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000057 0.074526 0.021262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.257968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.2483475562 222 520 222 67 67 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 35 35 35 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,6,7,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,19.1/rA:35O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2;s1s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s5;s2;s3;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721800 0.000000 2.320515 2.816869 0.000000 4.178007 1.477155 2.497053 0.000000 3.724859 2.528505 1.485260 1.580345 0.000000 5.658282 2.472639 3.840388 1.524049 2.560031 0.000000 4.724691 3.867087 2.474668 2.576351 1.526245 3.131576 0.000000 2.457906 1.472669 2.483988 2.471186 2.990743 3.810064 4.308235 0.000000 1.269073 2.554172 1.385136 2.917967 2.581251 4.389730 3.742426 1.538953 0.000000 6.695364 3.569099 4.894339 2.554381 3.623944 1.414940 3.722650 4.816673 5.451987 0.000000 6.264779 3.069643 4.456882 2.559164 3.172844 1.419568 3.876927 4.474039 5.024548 2.437152 0.000000 5.989441 4.839341 3.686426 3.510727 2.554880 3.495874 1.416406 5.510899 5.003244 3.936867 3.888707 0.000000 4.807225 4.544951 2.942022 3.307898 2.558581 4.057586 1.419187 4.689230 4.024061 4.336084 5.064307 2.442514 0.000000 8.033511 4.749865 6.171138 3.857258 4.809476 2.459447 4.801614 6.096873 6.775222 1.412987 2.819008 4.656739 5.493288 0.000000 7.676812 4.384009 5.830063 3.860042 4.479884 2.462073 4.925157 5.827440 6.434824 2.819810 1.412133 4.620183 6.088189 2.442917 0.000000 7.075438 6.115660 4.847818 4.712761 3.856345 4.602819 2.457788 6.739290 6.172979 4.692511 5.067564 1.412589 2.823152 5.231845 5.576161 0.000000 6.105169 5.885147 4.307309 4.563499 3.858038 5.043415 2.458351 6.084801 5.408211 5.033263 6.018039 2.821649 1.412276 5.990220 6.843473 2.444605 0.000000 8.466527 5.084424 6.570861 4.372184 5.163332 2.848180 5.321575 6.528132 7.198872 2.449433 2.448954 4.966317 6.275670 1.413401 1.414227 5.653971 6.834530 0.000000 7.129160 6.563207 5.102248 5.148979 4.369887 5.276715 2.844171 6.986696 6.346212 5.194068 6.023764 2.449587 2.450518 5.874608 6.625263 1.414114 1.414542 6.560380 0.000000 4.266528 2.093371 2.802146 1.108374 2.176496 2.157147 2.711198 2.680579 3.112333 2.613102 3.458272 3.812802 2.946173 4.024140 4.618773 4.793933 4.137707 4.847853 4.931374 0.000000 4.230508 2.861604 2.127875 2.186531 1.111307 2.704221 2.155110 3.505152 3.144378 3.944992 2.775505 2.627924 3.441936 4.915246 4.036789 4.033670 4.605255 4.957841 4.844886 3.074068 0.000000 4.155443 1.026428 3.260507 2.104121 2.884835 2.664979 4.314941 2.109716 3.054687 3.922927 2.747003 5.085969 5.214626 4.904191 4.021213 6.439310 6.541312 4.948172 7.071019 2.976496 2.814589 0.000000 2.491838 3.837828 1.025594 3.431281 2.152652 4.681350 2.658366 3.402217 2.041508 5.684773 5.233872 3.752497 2.954702 6.926502 6.561844 4.764990 4.163682 7.309711 4.937352 3.663798 2.629518 4.219091 0.000000 2.665320 2.122711 3.284111 3.406244 3.886030 4.588956 5.293243 1.102889 2.147683 5.658909 5.025413 6.433835 5.745691 6.852239 6.335403 7.714671 7.149921 7.146670 8.028672 3.731299 4.188877 2.341853 4.105154 0.000000 2.803167 2.123291 3.091445 2.883464 3.605856 4.212827 4.688198 1.109230 2.136686 4.949646 5.114059 5.980896 4.771819 6.277123 6.405771 7.084054 6.096654 6.909329 7.137766 2.654650 4.327905 2.966696 3.946006 1.769553 0.000000 6.608800 3.811786 4.937301 2.752704 3.840887 2.173638 3.758937 4.830688 5.432077 1.096430 3.431471 4.187786 4.001978 2.176920 3.916237 4.775132 4.613931 3.441148 4.971160 2.344369 4.426652 4.404247 5.698201 5.761005 4.731411 0.000000 5.823874 2.954036 4.148963 2.776721 3.062197 2.190021 4.037227 4.220044 4.656378 3.439151 1.098458 4.111896 5.322188 3.917325 2.167805 5.418382 6.386331 3.436398 6.431395 3.840570 2.377680 2.346574 4.881529 4.613127 5.049998 4.348127 0.000000 6.298712 4.834261 3.998311 3.650181 2.755177 3.372500 2.177672 5.666254 5.265523 3.994038 3.348446 1.097004 3.437359 4.519996 3.964393 2.177081 3.918644 4.512092 3.441984 4.222970 2.379012 4.858129 4.141027 6.476348 6.288730 4.511699 3.453411 0.000000 4.110007 4.301286 2.676353 3.303532 2.759609 4.359729 2.179456 4.148584 3.458507 4.686382 5.477834 3.436300 1.096740 5.975240 6.617083 3.919814 2.178407 6.833579 3.443608 2.735454 3.797786 5.098351 2.747247 5.199627 4.057118 4.218377 5.680763 4.343390 0.000000 8.864668 5.650360 7.028175 4.729734 5.696895 3.448048 5.514730 6.934082 7.626353 2.176380 3.914640 5.337063 6.013009 1.095648 3.437691 5.680728 6.321817 2.179155 6.168000 4.699259 5.900277 5.893774 7.758758 7.722255 6.984623 2.502856 5.012968 5.317446 6.490699 0.000000 8.284356 5.097665 6.490821 4.734591 5.198321 3.452001 5.706884 6.509478 7.083515 3.915643 2.176648 5.282107 6.959456 3.437446 1.095845 6.238114 7.711692 2.179586 7.400137 5.588728 4.564849 4.551900 7.174282 6.892993 7.189841 5.012071 2.489066 4.461741 7.518475 4.345713 0.000000 8.048468 6.939651 5.790254 5.554597 4.729692 5.223961 3.447393 7.666081 7.132240 5.249113 5.472811 2.176148 3.918834 5.528960 5.747612 1.095692 3.439157 5.775967 2.179846 5.728311 4.716480 7.159087 5.691527 8.605199 8.067845 5.452521 5.831635 2.502983 5.015482 5.921027 6.282430 0.000000 6.484643 6.577676 4.973715 5.330320 4.733364 5.905103 3.448967 6.623346 5.927499 5.785480 6.979278 3.917512 2.176266 6.762424 7.813302 3.438645 1.095877 7.720470 2.179410 4.734240 5.570989 7.323484 4.780238 7.690875 6.478821 5.202355 7.372030 5.014512 2.505838 6.983607 8.720438 4.346429 0.000000 9.553171 6.144906 7.644572 5.467821 6.222759 3.943828 6.306647 7.598773 8.286657 3.443436 3.442630 5.812821 7.248044 2.181507 2.181734 6.360599 7.696265 1.095650 7.295621 5.922158 5.962606 5.957119 8.359897 8.181326 7.974219 4.347164 4.339357 5.305980 7.853631 2.514078 2.513472 6.328001 8.570794 0.000000 8.130839 7.631360 6.165471 6.204588 5.465546 6.255203 3.939852 8.049294 7.396363 6.031309 6.986216 3.443181 3.443815 6.578329 7.469842 2.181574 2.181958 7.284037 1.095686 5.931849 5.919526 8.149557 5.945547 9.100510 8.150743 5.756302 7.439411 4.347443 4.349083 6.733593 8.224938 2.513916 2.512933 7.922214 0.000000 C16H16N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,6,7,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,19.1/rA:35O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2;s1s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s5;s2;s3;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4275703 0.3447050 0.2162859 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= 10731 NPrTT= 55062 LenC2= 9822 LenP2D= 32344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.664562772331 -802.600490064873 0.064072707458 -802.833498808791 -0.233008743918 -802.869154041499 -0.035655232708 -802.962994124737 -0.093840083237 -802.968131451875 -0.005137327138 -802.968686875953 -0.000555424079 -802.968875912287 -0.000189036334 -802.968879920371 -0.000004008084 -802.969053351027 -0.000173430657 -802.969053587604 -0.000000236576 -802.969053872790 -0.000000285186 -802.969054111048 -0.000000238259 -802.969054163121 -0.000000052073 -802.969054165340 -0.000000002219 -802.969054165468 -0.000000000128 -802.969054165487 -0.000000000019 -802.969054165511 -0.000000000024 -802.969054166 18 7.988762757439e+02 -4.582234378539e+03 1.623140701073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922890. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.61D+02 5.75D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.02D+02 1.44D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.63D-01 5.22D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.38D-04 7.83D-04. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.74D-08 2.01D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.40D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.39D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.995 -16.919 182.125 16.566 17.183 141.771 385.950 -43.149 305.600 50.678 55.938 297.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3051.700S 2018-04-10T05:44:33.000+02:00 -18.72630 -14.02613 -13.99628 -9.99510 -9.95823 -9.95141 -9.93381 -9.92445 -9.92369 -9.91652 -9.91606 -9.91448 -9.91421 -9.91411 -9.91390 -9.91342 -9.91306 -9.91270 -9.91249 -0.94068 -0.86531 -0.82520 -0.78691 -0.78156 -0.72532 -0.69270 -0.68366 -0.68199 -0.65763 -0.62635 -0.59793 -0.56011 -0.55334 -0.54499 -0.53675 -0.51432 -0.48599 -0.47419 -0.45129 -0.44392 -0.43827 -0.41844 -0.41413 -0.41091 -0.39512 -0.39153 -0.38768 -0.38170 -0.37905 -0.37136 -0.36076 -0.34700 -0.33487 -0.33169 -0.32875 -0.31290 -0.31096 -0.30806 -0.30712 -0.30257 -0.23797 -0.23546 -0.23484 -0.22972 -0.21954 -0.20693 -0.17080 -0.04987 -0.04881 -0.04734 -0.04387 -0.01934 0.05427 0.06937 0.07781 0.08291 0.08741 0.09124 0.09328 0.11197 0.11642 0.12278 0.12516 0.12748 0.13081 0.13650 0.14423 0.14815 0.15203 0.15734 0.16569 0.17660 0.18150 0.18896 0.19549 0.19933 0.21096 0.21504 0.22224 0.23017 0.24319 0.24555 0.24711 0.26164 0.26769 0.27500 0.28058 0.29046 0.29969 0.30441 0.30691 0.31679 0.32361 0.33046 0.33742 0.34137 0.34468 0.34783 0.35377 0.35667 0.36002 0.36611 0.36966 0.37299 0.37763 0.38500 0.39650 0.39995 0.40267 0.40972 0.41613 0.42039 0.42535 0.42988 0.44199 0.44660 0.45259 0.47197 0.48093 0.48853 0.49590 0.50559 0.52046 0.53319 0.53578 0.54839 0.58798 0.58835 0.59760 0.60762 0.61563 0.61900 0.62873 0.63684 0.64322 0.66337 0.66953 0.67793 0.69005 0.71040 0.72752 0.73908 0.75571 0.77054 0.78502 0.82295 0.82614 0.85372 0.87129 0.89247 0.90517 0.90722 0.91138 0.91586 0.94429 0.94812 0.95807 0.97304 1.00037 1.02230 1.04213 1.04908 1.05886 1.07321 1.09759 1.10649 1.12717 1.12882 1.15389 1.19461 1.20049 1.23327 1.25654 1.27987 1.31508 1.34706 1.34891 1.38661 1.47023 1.48386 1.49643 1.61597 1.69172 22.29038 22.34381 22.42775 22.52067 22.53386 22.55027 22.55417 22.59392 22.61717 22.64276 22.67237 22.67579 22.68477 22.69501 22.76936 22.77503 31.48401 31.52958 41.56389 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270285 -0.290275 -0.394094 -0.352357 -0.239846 0.582515 0.501076 -0.516189 0.136982 -0.447883 -0.396355 -0.421421 -0.406020 -0.222561 -0.249925 -0.222310 -0.227527 -0.238257 -0.240652 0.257382 0.244818 0.275014 0.320871 0.253690 0.250229 0.232823 0.219178 0.234316 0.255893 0.227920 0.226824 0.227333 0.227812 0.230660 0.230622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.270285 -0.015262 -0.073223 -0.094976 0.004972 0.582515 0.501076 -0.012270 0.136982 -0.215061 -0.177177 -0.187105 -0.150128 0.005359 -0.023101 0.005023 0.000285 -0.007596 -0.010030 0.00000 -1.82487954e+00 5.42447006e-01 -3.21315989e-01 2.11995185e+02 -1.69187611e+01 1.82125243e+02 1.65661273e+01 1.71827845e+01 1.41771149e+02 -12.1323 -9.4427 -7.1159 -0.0008 -0.0008 -0.0004 21.6289 30.5027 42.5708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1376 30.4948 42.4654 63.3446 77.0072 94.4211 145.3674 211.3153 222.7676 237.1114 252.2358 307.7750 326.1940 401.4453 403.4235 415.1985 454.8920 482.7955 489.4461 514.0732 557.5011 575.2717 592.3594 615.0346 616.7907 624.1114 697.1629 700.0779 703.8479 711.5738 763.6083 773.5504 821.2878 842.2096 849.3665 857.6999 872.1019 911.9348 921.2693 950.4762 972.1570 976.4240 980.5519 990.4024 990.7522 996.3549 998.7167 1026.3161 1027.8327 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