Gaussian 09 GINC-KIMIK2075 CBGUSER 000267000 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2542.inp" -scrdir="/scratch/" chk=000267000.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267000 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 8 11 10 4 8 12 13 10 14 15 6 7 16 17 9 18 19 10 22 23 20 21 11 24 25 26 27 28 29 30 1.4367 1.4471 1.2113 1.5445 1.5423 1.5322 1.1245 1.5168 1.1117 1.1036 1.535 1.5344 1.1075 1.1133 1.5333 1.1069 1.1097 1.5179 1.1052 1.1102 1.1095 1.1007 1.5309 1.1071 1.1115 1.1001 1.1054 1.0968 1.0973 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 8 8 12 3 3 3 10 10 14 6 6 6 7 7 16 5 5 5 9 9 18 5 5 5 10 10 22 1 1 1 3 3 20 6 6 6 11 11 24 2 2 4 1 1 1 9 9 26 3 3 3 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 12 13 12 13 13 10 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 22 23 22 23 23 3 20 21 20 21 21 11 24 25 24 25 25 4 7 7 9 26 27 26 27 27 28 29 30 29 30 30 116.3864 112.3107 110.5901 108.5459 109.3387 107.5197 108.4106 111.4307 109.877 110.8364 107.251 112.274 104.8876 113.912 109.0606 109.5968 109.2109 108.9772 105.7643 113.8891 109.9335 108.2153 110.4525 108.8747 105.0686 111.1322 110.3166 109.6347 111.8914 107.957 105.7214 111.7855 100.637 110.7476 111.0921 112.9445 108.944 112.3471 110.2765 111.0788 109.4018 109.3219 104.0848 121.4553 121.7608 116.7411 107.1561 111.4799 104.0144 112.6378 111.9171 109.3024 111.3767 111.0367 112.2674 106.539 107.6828 107.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 8 8 8 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 4 8 8 8 13 13 13 3 3 14 14 15 15 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 22 22 23 23 6 6 6 24 24 24 25 25 25 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 20 21 9 26 27 10 14 15 10 14 15 10 14 15 1 20 21 1 20 21 1 20 21 28 29 30 28 29 30 28 29 30 2 7 2 7 2 7 9 18 19 9 18 19 9 18 19 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 2 4 2 4 2 4 1 26 27 1 26 27 1 26 27 -84.4353 157.5701 42.4591 123.4607 -0.207 -117.8746 -102.486 138.7843 23.322 135.0661 16.3364 -99.1259 16.2571 -102.4726 142.0651 87.8329 -160.623 -37.8622 -149.0138 -37.4697 85.2911 -31.5118 80.0323 -157.2068 -177.3789 -58.8194 61.7741 58.4526 177.012 -62.3945 -58.4878 60.0716 -179.3349 -48.6052 133.7332 71.683 -105.9787 -173.6142 8.7241 -59.8945 64.6573 178.892 177.8284 -57.6198 56.615 62.4799 -172.9683 -58.7335 84.5073 -40.1976 -156.2289 -153.2983 81.9967 -34.0345 -38.2069 -162.9119 81.0569 98.8082 -138.8636 -24.0013 -25.465 96.8632 -148.2745 -140.346 -18.0179 96.8444 39.5966 -142.7495 163.4092 -18.9369 -80.6657 96.9882 -160.4671 -37.5134 86.1174 76.7108 -160.3356 -36.7047 -36.6735 86.2802 -150.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5666 LenP2D= 19659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.36D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00188 0.00344 0.00415 0.00443 0.00618 0.00967 0.01357 0.02278 0.02727 0.03275 0.03447 0.03556 0.03975 0.04161 0.04557 0.04698 0.04757 0.04871 0.05078 0.05328 0.05449 0.05535 0.05598 0.06035 0.06333 0.06501 0.07741 0.07850 0.08752 0.08896 0.08969 0.09309 0.09443 0.09920 0.10399 0.11087 0.11861 0.12613 0.12777 0.13525 0.13642 0.14169 0.15960 0.16052 0.16212 0.16282 0.16499 0.19776 0.20961 0.21991 0.23573 0.24920 0.25680 0.28030 0.28624 0.28735 0.29526 0.29709 0.29928 0.30489 0.30874 0.31664 0.31774 0.32275 0.32622 0.32675 0.32790 0.32836 0.32953 0.33008 0.33032 0.33161 0.33222 0.33420 0.33568 0.33942 0.34012 0.34078 0.34316 0.36131 0.41734 0.43292 0.86392 RFO step: Lambda=-6.90055826D-08. 1 2 3 0.00150063 0.00000157 0.00000000 0.00000151 0.00000101 0.00000101 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 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 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 2.76524 2.77215 2.38298 2.94474 2.90609 2.91738 2.09314 2.90421 2.09236 2.09350 2.93567 2.93131 2.09231 2.09247 2.93276 2.09996 2.09636 2.89901 2.08897 2.10294 2.10171 2.10835 2.90122 2.09657 2.09276 2.10702 2.10275 2.09024 2.08785 2.09230 2.01122 1.92382 1.94455 1.86961 1.93438 1.87805 1.91106 1.95771 1.88555 1.91177 1.88265 1.93604 1.88791 2.01544 1.87425 1.91987 1.90754 1.88517 1.85518 2.05468 1.90959 1.87096 1.90501 1.86507 1.84691 2.00158 1.94301 1.91997 1.90266 1.84276 1.84486 1.86017 1.92468 1.92635 1.93637 1.92680 1.88984 2.04028 1.88513 1.91728 1.86820 1.88268 1.86215 2.09830 2.13015 2.05155 1.89015 1.92005 1.90515 1.93748 1.92616 1.88480 1.94313 1.93206 1.94208 1.88015 1.88367 1.88016 -2.90754 1.27242 -0.81491 3.03383 0.91349 -1.15170 -1.11196 3.09853 1.04579 3.01614 0.94344 -1.10929 0.92646 -1.14624 3.08421 1.00938 3.10507 -1.08296 -3.11281 -1.01712 1.07803 -1.02377 1.07192 -3.11612 -3.13036 -1.03948 1.05072 1.00375 3.09464 -1.09834 -1.06541 1.02548 3.11568 -1.21781 2.00775 0.85659 -2.20102 2.92127 -0.13635 -1.31844 0.86874 2.86380 2.83213 -1.26387 0.73119 0.82034 3.00752 -1.28061 1.93096 -0.23948 -2.27855 -2.23750 1.87524 -0.16383 -0.22618 -2.39663 1.84749 1.29623 -2.88045 -0.85571 -0.89321 1.21330 -3.04515 -2.88294 -0.77643 1.24830 0.50338 -2.72383 2.69502 -0.53218 -1.61316 1.44282 -1.34580 0.76376 2.85291 2.82196 -1.35166 0.73749 0.82379 2.93336 -1.26068 -0.00009 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00013 -0.00004 -0.00005 0.00004 -0.00007 0.00005 0.00000 -0.00002 -0.00002 -0.00013 -0.00003 -0.00003 0.00003 0.00013 0.00000 0.00001 0.00015 0.00007 -0.00010 0.00001 -0.00006 0.00011 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00014 0.00022 -0.00009 0.00018 -0.00024 0.00006 -0.00033 0.00008 0.00013 -0.00003 0.00009 0.00008 -0.00003 0.00010 -0.00016 0.00009 -0.00004 0.00005 -0.00033 0.00012 0.00013 0.00000 0.00005 0.00007 -0.00019 0.00025 0.00011 -0.00037 0.00030 -0.00009 0.00001 0.00012 -0.00010 -0.00014 0.00014 -0.00003 -0.00022 -0.00011 -0.00012 0.00031 0.00005 0.00013 -0.00010 0.00009 0.00003 0.00009 0.00000 -0.00009 -0.00027 0.00012 0.00016 0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00004 0.00180 0.00189 0.00191 0.00035 0.00064 0.00049 -0.00012 0.00006 -0.00015 -0.00039 -0.00022 -0.00043 -0.00053 -0.00035 -0.00056 0.00078 0.00085 0.00082 0.00108 0.00115 0.00112 0.00110 0.00117 0.00114 0.00002 0.00002 0.00000 -0.00008 -0.00008 -0.00010 0.00008 0.00008 0.00006 0.00021 -0.00005 0.00010 -0.00017 0.00022 -0.00004 0.00127 0.00111 0.00132 0.00109 0.00093 0.00115 0.00106 0.00090 0.00112 0.00065 0.00109 0.00099 0.00083 0.00128 0.00117 0.00091 0.00136 0.00125 -0.00087 -0.00070 -0.00067 -0.00077 -0.00060 -0.00057 -0.00088 -0.00071 -0.00068 -0.00132 -0.00106 -0.00143 -0.00117 -0.00155 -0.00129 -0.00214 -0.00225 -0.00215 -0.00208 -0.00220 -0.00210 -0.00241 -0.00253 -0.00243 -0.00017 0.00006 0.00006 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00007 -0.00003 -0.00001 -0.00008 -0.00002 0.00004 0.00000 0.00004 -0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00011 0.00003 -0.00002 -0.00004 -0.00009 0.00007 0.00005 0.00003 -0.00003 -0.00007 -0.00002 0.00003 0.00005 -0.00008 0.00014 -0.00006 0.00010 -0.00010 0.00001 -0.00010 0.00000 0.00007 -0.00007 0.00009 0.00004 -0.00011 0.00006 0.00015 -0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00009 -0.00009 -0.00001 -0.00005 0.00008 0.00004 -0.00010 -0.00004 0.00008 0.00004 -0.00005 0.00001 -0.00007 0.00008 0.00002 0.00004 0.00000 -0.00007 -0.00002 -0.00003 0.00004 0.00003 0.00000 -0.00002 -0.00009 -0.00018 -0.00020 0.00007 0.00001 0.00004 0.00022 0.00023 0.00022 0.00033 0.00034 0.00033 0.00030 0.00032 0.00031 0.00022 0.00025 0.00025 0.00015 0.00018 0.00018 0.00021 0.00024 0.00023 0.00022 0.00023 0.00021 0.00026 0.00027 0.00025 0.00019 0.00020 0.00018 -0.00071 -0.00078 -0.00073 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0.00001 0.00021 -0.00006 0.00004 0.00004 0.00002 0.00008 -0.00007 -0.00023 0.00012 0.00009 -0.00001 -0.00003 0.00009 0.00003 -0.00002 -0.00006 0.00171 0.00171 0.00171 0.00042 0.00065 0.00053 0.00010 0.00029 0.00008 -0.00007 0.00013 -0.00009 -0.00023 -0.00004 -0.00026 0.00100 0.00111 0.00106 0.00123 0.00134 0.00129 0.00131 0.00141 0.00137 0.00024 0.00025 0.00021 0.00018 0.00018 0.00015 0.00027 0.00028 0.00024 -0.00050 -0.00084 -0.00063 -0.00097 -0.00043 -0.00078 0.00162 0.00128 0.00157 0.00126 0.00093 0.00122 0.00118 0.00084 0.00113 0.00128 0.00182 0.00161 0.00166 0.00220 0.00199 0.00175 0.00229 0.00209 -0.00110 -0.00103 -0.00084 -0.00086 -0.00079 -0.00060 -0.00102 -0.00096 -0.00076 -0.00177 -0.00143 -0.00192 -0.00158 -0.00210 -0.00176 -0.00240 -0.00243 -0.00239 -0.00233 -0.00237 -0.00232 -0.00269 -0.00272 -0.00268 2.76507 2.77208 2.38300 2.94470 2.90612 2.91726 2.09318 2.90422 2.09234 2.09349 2.93552 2.93124 2.09228 2.09247 2.93295 2.09993 2.09635 2.89908 2.08903 2.10288 2.10172 2.10833 2.90126 2.09651 2.09273 2.10705 2.10271 2.09023 2.08784 2.09230 2.01115 1.92371 1.94474 1.86948 1.93447 1.87788 1.91116 1.95742 1.88561 1.91183 1.88261 1.93615 1.88804 2.01533 1.87449 1.91966 1.90774 1.88503 1.85524 2.05425 1.90970 1.87115 1.90494 1.86520 1.84703 2.00128 1.94333 1.92023 1.90225 1.84304 1.84474 1.86014 1.92480 1.92630 1.93633 1.92684 1.88980 2.04001 1.88509 1.91720 1.86841 1.88269 1.86236 2.09825 2.13019 2.05158 1.89017 1.92012 1.90508 1.93725 1.92628 1.88489 1.94312 1.93203 1.94218 1.88017 1.88365 1.88010 -2.90583 1.27413 -0.81320 3.03426 0.91414 -1.15116 -1.11186 3.09882 1.04587 3.01607 0.94357 -1.10939 0.92623 -1.14628 3.08395 1.01038 3.10618 -1.08190 -3.11158 -1.01578 1.07932 -1.02247 1.07333 -3.11475 -3.13012 -1.03924 1.05094 1.00394 3.09482 -1.09819 -1.06513 1.02575 3.11592 -1.21831 2.00692 0.85596 -2.20200 2.92083 -0.13713 -1.31682 0.87003 2.86537 2.83340 -1.26294 0.73241 0.82152 3.00837 -1.27947 1.93223 -0.23767 -2.27694 -2.23585 1.87744 -0.16184 -0.22443 -2.39434 1.84958 1.29514 -2.88148 -0.85655 -0.89406 1.21251 -3.04575 -2.88396 -0.77739 1.24754 0.50160 -2.72526 2.69310 -0.53376 -1.61527 1.44106 -1.34820 0.76133 2.85051 2.81963 -1.35403 0.73516 0.82111 2.93063 -1.26336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.007620 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641324e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 8 11 10 4 8 12 13 10 14 15 6 7 16 17 9 18 19 10 22 23 20 21 11 24 25 26 27 28 29 30 1.4633 1.467 1.261 1.5583 1.5378 1.5438 1.1076 1.5368 1.1072 1.1078 1.5535 1.5512 1.1072 1.1073 1.5519 1.1113 1.1093 1.5341 1.1054 1.1128 1.1122 1.1157 1.5353 1.1095 1.1074 1.115 1.1127 1.1061 1.1048 1.1072 -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 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 8 4 4 4 8 8 12 3 3 3 10 10 14 6 6 6 7 7 16 5 5 5 9 9 18 5 5 5 10 10 22 1 1 1 3 3 20 6 6 6 11 11 24 2 2 4 1 1 1 9 9 26 3 3 3 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 12 13 12 13 13 10 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 22 23 22 23 23 3 20 21 20 21 21 11 24 25 24 25 25 4 7 7 9 26 27 26 27 27 28 29 30 29 30 30 115.2343 110.2267 111.4145 107.1207 110.8318 107.6044 109.4955 112.1688 108.0341 109.5364 107.8681 110.9268 108.1695 115.4762 107.3864 110.0007 109.2943 108.0121 106.2941 117.7245 109.4112 107.1978 109.1488 106.8606 105.8204 114.6822 111.3265 110.0064 109.0145 105.5824 105.7025 106.5798 110.2758 110.3719 110.9461 110.3974 108.2798 116.8992 108.0098 109.8518 107.04 107.8697 106.6932 120.224 122.0484 117.5449 108.2976 110.0105 109.1568 111.0094 110.3611 107.9912 111.3333 110.6989 111.2732 107.7244 107.9262 107.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 8 8 8 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 4 8 8 8 13 13 13 3 3 14 14 15 15 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 22 22 23 23 6 6 6 24 24 24 25 25 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 20 21 9 26 27 10 14 15 10 14 15 10 14 15 1 20 21 1 20 21 1 20 21 28 29 30 28 29 30 28 29 30 2 7 2 7 2 7 9 18 19 9 18 19 9 18 19 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 2 4 2 4 2 4 1 26 27 1 26 27 1 26 -166.5896 72.9045 -46.6908 173.8258 52.3391 -65.9875 -63.7104 177.5326 59.9195 172.8123 54.0553 -63.5578 53.0824 -65.6746 176.7123 57.8333 177.9076 -62.049 -178.3511 -58.2768 61.7665 -58.658 61.4164 -178.5403 -179.3567 -59.5579 60.2021 57.5108 177.3096 -62.9304 -61.0432 58.7556 178.5155 -69.7756 115.0357 49.0792 -126.1094 167.3764 -7.8122 -75.541 49.7754 164.0837 162.2693 -72.4143 41.894 47.002 172.3184 -73.3733 110.6358 -13.7215 -130.5515 -128.1996 107.4432 -9.3869 -12.9593 -137.3166 105.8534 74.2687 -165.0373 -49.0286 -51.177 69.517 -174.4743 -165.1803 -44.4864 71.5223 28.8413 -156.0637 154.4132 -30.4919 -92.4275 82.6674 -77.1089 43.7602 163.4594 161.6865 -77.4445 42.2548 47.1998 168.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.067105 0.000000 2.467262 2.920875 0.000000 3.280652 2.384384 1.544532 0.000000 4.477005 2.859102 4.659080 3.814675 0.000000 3.751572 3.701732 4.749720 4.280014 1.534992 0.000000 4.221163 2.388897 3.773512 2.583878 1.534433 2.572952 0.000000 1.436715 4.054750 1.542251 2.563730 5.026474 4.658584 4.325767 0.000000 2.396815 3.431116 3.778111 3.804998 2.571647 1.533276 3.110762 3.508502 0.000000 3.620105 1.211297 2.529441 1.516762 2.517510 3.302132 1.517890 3.479254 3.143751 0.000000 1.447076 4.000911 3.225759 3.386698 3.474821 2.545517 3.414131 2.450739 1.530925 3.354188 0.000000 3.721277 3.962660 1.532152 2.529336 6.073241 6.272521 5.050239 2.508192 5.292684 3.724836 4.669722 0.000000 2.513517 2.437070 1.124521 2.180594 4.442261 4.522637 3.860277 2.165006 3.441768 2.504752 3.314750 2.168025 0.000000 4.314337 2.765601 2.188403 1.111714 4.541267 5.234994 3.186715 3.415121 4.864173 2.129928 4.496427 2.516040 2.812536 0.000000 3.345217 3.286126 2.194599 1.103642 3.962574 4.277144 2.645386 2.600037 3.945569 2.188054 3.210430 3.117781 3.033337 1.756244 0.000000 5.497173 3.771025 5.686628 4.699683 1.107479 2.166339 2.167793 6.039005 3.511720 3.424481 4.375821 7.066840 5.523373 5.321004 4.732543 0.000000 4.761413 2.428352 4.752986 4.064476 1.113296 2.177603 2.169089 5.328230 2.846761 2.596547 4.007667 6.097239 4.298126 4.699737 4.485168 1.770841 0.000000 3.992846 4.490125 5.144050 4.577052 2.177117 1.106862 2.867683 4.834646 2.182231 3.838960 2.586412 6.648670 5.133760 5.539031 4.299108 2.486565 3.094133 0.000000 4.533458 4.412342 5.697885 5.315442 2.156946 1.109658 3.507751 5.590083 2.164044 4.228933 3.393968 7.217891 5.330741 6.249736 5.376461 2.454768 2.479850 1.759291 0.000000 1.970660 4.885420 2.200216 3.506275 6.047304 5.590835 5.409294 1.109457 4.300227 4.465624 3.271390 2.604445 2.652489 4.207917 3.609955 7.083700 6.268699 5.790553 6.445299 0.000000 2.096675 4.613807 2.216655 2.706295 5.219661 4.855481 4.363424 1.100680 3.939554 3.789392 2.621212 3.003477 3.084947 3.496137 2.285297 6.125545 5.718621 4.790996 5.859561 1.798687 0.000000 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0.01264 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13230 0.85946 0.93983 0.88814 0.94925 1.29087 1.20476 0.12790 0.43975 0.40889 1.13244 0.85920 0.97361 0.84008 1.26890 1.04926 1.09006 0.41509 0.34729 0.19679 1.17433 0.81411 0.72812 0.53683 0.87475 0.84452 0.90067 0.00484 -0.00561 0.11453 1.17425 0.81409 0.72547 0.68086 0.90598 0.88895 0.89727 0.18018 0.13886 0.17468 1.17429 0.81424 0.72363 0.62495 0.86355 0.88149 0.91550 0.11026 0.12003 0.18477 1.17428 0.81426 0.72369 0.61602 0.89442 0.86122 0.90775 0.16927 0.06262 0.18569 1.17425 0.81414 0.72673 0.64959 0.87512 0.92082 0.89586 0.08638 0.20636 0.17010 1.17443 0.81410 0.74919 0.60615 0.75124 0.92187 0.91584 0.07352 0.15813 0.19599 1.17427 0.81418 0.72660 0.61920 0.90445 0.88926 0.88009 0.15196 0.11192 0.13658 1.17461 0.81375 0.79630 0.32849 0.88593 0.72323 0.86012 0.05246 0.12974 0.01945 1.17441 0.81412 0.74949 0.60556 0.79932 0.91484 0.87843 0.06486 0.17750 0.13382 1.17423 0.81429 0.72528 0.70443 0.87003 0.92851 0.92269 0.13749 0.26283 0.23518 0.50429 0.23613 0.50531 0.24936 0.51565 0.27147 0.51556 0.28220 0.50692 0.24832 0.51571 0.28759 0.51459 0.27707 0.51530 0.26701 0.52046 0.29790 0.51474 0.27684 0.50571 0.25561 0.51503 0.25746 0.50924 0.24793 0.52375 0.29183 0.51832 0.25983 0.51498 0.26048 0.51398 0.25536 0.51591 0.26897 -0.0561 -0.3348 -3.3578 3.3749 -69.2642 -79.4659 -75.9853 1.6097 -1.0406 1.9027 5.6409 -4.5608 -1.0802 1.6097 -1.0406 1.9027 3.8073 -58.2067 5.9505 2.7057 -9.9372 6.4129 0.0999 -9.2748 -10.5391 2.2819 -1669.9267 -1064.6375 -277.9890 -146.8295 -21.9481 -129.8487 0.3731 -19.1351 -2.0834 -424.6870 -319.0811 -225.3305 4.3544 -1.8867 -43.5812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110472 0.000000 2.406336 3.130190 0.000000 2.853452 2.429640 1.558291 0.000000 3.287740 2.935622 4.756702 3.964974 0.000000 3.205347 4.112867 5.241343 4.798281 1.553489 0.000000 2.919618 2.448807 3.691490 2.626001 1.551185 2.625365 0.000000 1.463303 3.770105 1.537834 2.539733 4.479798 4.496495 3.680629 0.000000 2.433752 4.267956 4.799781 4.838270 2.658026 1.551949 3.398103 3.785833 0.000000 2.571871 1.261021 2.568556 1.536841 2.597504 3.669801 1.534090 3.068694 3.929104 0.000000 1.466960 4.275195 3.758532 4.108772 3.400161 2.630874 3.451235 2.474574 1.535262 3.685345 0.000000 3.790306 4.499072 1.543811 2.562876 6.212662 6.670524 5.007990 2.537103 6.203868 3.930670 4.994896 0.000000 2.605205 2.807011 1.107642 2.161337 4.893754 5.449338 4.060473 2.149919 4.896239 2.721925 4.046341 2.179813 0.000000 3.863963 2.664655 2.173140 1.107232 4.699943 5.721663 3.367133 3.484922 5.835512 2.152222 5.180252 2.733597 2.504203 0.000000 3.234275 3.324073 2.193207 1.107834 4.157271 4.861809 2.666833 2.777740 5.044287 2.192123 4.221937 2.833987 3.082469 1.793949 0.000000 4.382630 3.643544 5.714886 4.740034 1.107204 2.160363 2.183359 5.522875 3.544277 3.373169 4.414480 7.124505 5.872089 5.353491 4.836884 0.000000 3.326384 2.408098 4.726296 4.070433 1.107285 2.194562 2.166675 4.598675 2.839914 2.571598 3.666756 6.242841 4.608152 4.688759 4.535818 1.771985 0.000000 3.576286 4.773035 5.481183 4.974188 2.189903 1.111252 2.805726 4.639531 2.185142 4.070515 2.827022 6.781977 5.892536 5.942937 4.785867 2.573853 3.104786 0.000000 4.193541 4.839757 6.281115 5.821584 2.159414 1.109344 3.526221 5.544146 2.153577 4.581169 3.522537 7.738936 6.398552 6.691624 5.922776 2.338143 2.585201 1.771351 0.000000 2.122769 4.582756 2.196527 3.517661 5.378056 5.223844 4.732828 1.112177 4.237761 4.063859 2.855970 2.785170 2.509783 4.343230 3.810078 6.455779 5.398649 5.409149 6.206478 0.000000 2.126657 4.438169 2.192185 2.806525 4.689802 4.592656 3.753593 1.115689 4.061509 3.485615 2.662090 2.806600 3.087200 3.793182 2.583152 5.647300 5.052918 4.463454 5.677875 1.805575 0.000000 2.714140 3.289486 3.574982 2.698242 2.208032 2.663306 1.105437 3.262077 3.286198 2.163437 3.007709 4.756201 4.189817 3.620741 2.374252 2.859298 3.005533 2.463482 3.691980 4.320285 3.039889 0.000000 3.986001 2.940974 4.363006 3.017201 2.196750 3.424574 1.112827 4.577551 4.425339 2.123439 4.525141 5.518186 4.776705 3.486289 2.891506 2.304112 2.824239 3.455504 4.173986 5.667519 4.541486 1.768118 0.000000 3.355137 5.364641 5.755234 5.887076 3.558083 2.168905 4.406478 4.589314 1.109459 5.031225 2.141542 7.089446 5.866161 6.908894 6.021762 4.282610 3.780442 2.558388 2.357109 4.879885 4.769179 4.190102 5.383476 0.000000 2.551696 3.913528 4.804888 4.934556 2.850269 2.191407 3.702790 3.983271 1.107441 3.907338 2.151020 6.270711 4.647173 5.827968 5.368621 3.760325 2.584231 3.101534 2.563720 4.336801 4.526521 3.865769 4.738543 1.778534 0.000000 2.124753 4.804857 4.013764 4.196529 3.631925 2.805811 3.457104 2.695842 2.197193 3.961659 1.114986 5.081709 4.562825 5.303449 4.011572 4.524907 4.183989 2.547894 3.752763 3.202289 2.399613 2.698334 4.406485 2.614713 3.084796 0.000000 2.112215 5.083393 4.205085 4.878039 4.439401 3.558129 4.538277 2.785001 2.187229 4.606575 1.112729 5.281202 4.398596 5.921183 5.038274 5.453384 4.583938 3.763504 4.295625 2.716935 3.043960 4.086342 5.620129 2.372084 2.577958 1.802159 0.000000 4.111602 5.211502 2.202104 3.532892 6.906547 7.202764 5.836421 2.784252 6.515247 4.757886 5.217903 1.106106 2.544269 3.758456 3.845393 7.886420 6.873602 7.349022 8.250076 2.571653 3.152102 5.545684 6.457961 7.308179 6.528778 5.386481 5.271571 0.000000 4.593420 4.605311 2.193123 2.814212 6.686869 7.346136 5.428112 3.501167 6.991295 4.201296 5.902135 1.104842 2.519375 2.526436 3.205856 7.527267 6.634484 7.514071 8.390797 3.791146 3.827299 5.340407 5.786559 7.940253 6.968380 6.033934 6.251556 1.785564 0.000000 4.155734 5.091079 2.202171 2.829137 6.422321 6.808474 5.106673 2.827152 6.453566 4.290226 5.169322 1.107195 3.109443 3.084511 2.650736 7.275075 6.635610 6.738574 7.909563 3.179405 2.640676 4.661056 5.521177 7.291023 6.700090 5.013299 5.502658 1.789760 1.786450 0.000000 1.3860360 0.6896742 0.5221975 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5650 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.255548729882 -541.362021015167 -0.106472285284 -541.487950266132 -0.125929250965 -540.927358226518 0.560592039614 -541.490400826798 -0.563042600280 -541.553164907632 -0.062764080835 -541.553390739033 -0.000225831401 -541.553420073599 -0.000029334566 -541.553422132446 -0.000002058847 -541.553404999486 0.000017132960 -541.553405245896 -0.000000246409 -541.553405193978 0.000000051918 -541.553405277617 -0.000000083638 -541.553405282851 -0.000000005234 -541.553405283055 -0.000000000204 -541.553405283072 -0.000000000017 -541.553405283081 -0.000000000009 -541.553405283 17 5.394047831153e+02 -2.823336873530e+03 9.619770223498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20628296e-02 -1.31712389e-01 -1.32105773e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 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 -0.003139679 0.012335757 0.006127511 0.004900483 -0.020420080 0.070219568 0.007472863 0.003816940 0.005579728 0.007080765 -0.000849611 -0.004155147 -0.011264252 -0.011474209 0.002467397 -0.012858856 -0.002584522 0.004566346 -0.007123025 -0.003575849 -0.004692368 0.006709120 0.009530698 0.015208404 -0.003029307 0.001253489 0.006165127 -0.000375575 0.012672818 -0.070455980 -0.004832400 0.007985036 0.008520999 0.004242630 -0.001243569 0.005997173 0.004395182 0.002453310 -0.010177651 -0.000735860 -0.000006406 0.003163078 -0.002401692 -0.000462372 -0.000705151 -0.000957241 0.000511519 -0.000526397 0.001189705 0.001518534 -0.003862825 0.000250412 0.000818199 -0.002341152 0.000578589 -0.001964917 -0.001035946 0.007023374 -0.005246261 -0.003924267 0.003329105 -0.001508030 -0.007667016 0.001832713 -0.000310830 -0.000058488 0.001458312 -0.000539236 0.001733078 0.000652713 0.001877626 -0.002272387 -0.002418205 0.001286421 -0.005116473 0.000096792 -0.002802573 -0.003607120 -0.007490413 -0.004463279 -0.005146107 0.001270854 0.005501882 0.002880547 0.001538051 -0.005381336 0.001022369 0.002604843 0.001270850 -0.007906852 0.070455980 0.011879229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.575133770764 -541.575166874351 -0.000033103586 -541.575166845804 0.000000028547 -541.575259994097 -0.000093148293 -541.575260060621 -0.000000066523 -541.575260155221 -0.000000094600 -541.575260205112 -0.000000049891 -541.575260223998 -0.000000018886 -541.575260224200 -0.000000000202 -541.575260224225 -0.000000000025 -541.575260224222 0.000000000004 -541.575260224 11 5.387769874768e+02 -2.804726230648e+03 9.532972360105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.761312 -18.730469 -9.971091 -9.943054 -9.942832 -9.910023 -9.895138 -9.892617 -9.890345 -9.890319 -9.889910 -9.881240 -0.934253 -0.926032 -0.738991 -0.719414 -0.680075 -0.651514 -0.622715 -0.591675 -0.553035 -0.519392 -0.497469 -0.458076 -0.446371 -0.438124 -0.413358 -0.404897 -0.393399 -0.387357 -0.377687 -0.356918 -0.351661 -0.346100 -0.337356 -0.327943 -0.322429 -0.311232 -0.301989 -0.294713 -0.282978 -0.275816 -0.269857 -0.267786 -0.253799 -0.206457 -0.180366 -0.037886 0.050855 0.071705 0.089637 0.098704 0.104979 0.110312 0.113056 0.122346 0.128990 0.133182 0.141351 0.146441 0.151867 0.159783 0.164927 0.173671 0.175336 0.181358 0.188012 0.191822 0.195725 0.200970 0.210132 0.222358 0.228307 0.238040 0.244257 0.258991 0.265369 0.272823 0.286464 0.291142 0.304690 0.310781 0.320333 0.324209 0.332864 0.343852 0.351896 0.361541 0.374793 0.378381 0.387142 0.412205 0.416790 0.427705 0.442373 0.452002 0.457315 0.480511 0.485054 0.495862 0.522590 0.535771 0.540945 0.555756 0.592726 0.603128 0.628486 0.674870 0.704555 0.776639 0.815876 0.820832 0.853303 0.863556 0.877833 0.907747 0.936943 0.969328 0.978343 0.992246 0.994508 1.022174 1.037559 1.047529 1.061906 1.088715 1.097343 1.124143 1.125368 1.141404 1.147208 1.152639 1.176965 1.178614 1.196249 1.210295 1.263682 1.301891 1.342357 1.384687 1.419573 1.487523 1.740272 1.787592 22.445559 22.492645 22.524184 22.572751 22.613307 22.635817 22.655983 22.667134 22.678779 22.696732 41.543753 41.581847 29.117483 29.116867 15.957029 15.958748 15.959585 15.958654 15.955729 15.957651 15.956050 15.956950 15.958993 15.958403 2.469560 2.629620 1.410636 1.410284 1.468726 1.511334 1.441633 1.537964 1.503376 1.313471 1.312279 1.481017 1.358412 1.092908 1.080352 1.091213 1.140432 1.082348 1.309315 1.133830 1.176442 1.228495 1.321811 1.499736 1.452590 1.328003 1.428236 1.434355 1.376229 1.236398 1.278561 1.529867 2.065479 2.164230 2.277209 2.070396 1.584102 1.099778 1.343037 1.138671 1.061106 1.209208 1.217898 1.116519 1.237105 1.213679 1.217828 1.141473 1.243404 1.312105 1.209515 1.184891 1.417268 1.322798 1.359903 1.144134 1.480030 1.339647 1.510837 1.491238 1.284342 1.587021 1.176234 1.641952 1.463022 1.363096 1.227264 1.432190 1.485729 1.473687 1.623796 1.636909 1.382187 1.487040 1.818363 1.387076 1.698458 1.775364 2.476684 2.095733 2.233490 2.330871 2.133239 2.331495 2.012989 1.970134 2.673386 2.127470 2.118861 2.441451 2.295714 2.096869 1.712432 1.829695 1.932258 1.797956 2.133774 2.398777 2.658824 2.897649 2.988275 2.913898 2.761424 2.801914 2.995757 3.025524 3.029513 2.947082 2.933786 3.017160 2.720721 2.706080 2.898036 2.661675 2.690165 2.642950 2.642964 2.813478 2.702078 2.718175 2.762557 2.680323 2.756821 2.882214 2.698594 2.729584 2.854921 2.798438 2.985974 3.063490 5.184041 5.231002 57.415425 57.412006 57.409976 57.402953 57.402737 57.394871 57.383170 57.379175 57.378488 57.384236 105.846930 105.842076 5.387769874768D+02 PT5092S Sat Mar 3 05:07:43 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 O O 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 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-0.00364 0.01157 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13237 0.85939 0.94119 0.92309 0.94359 1.21011 1.26269 0.15446 0.41891 0.43453 1.13253 0.85916 0.97572 0.85867 1.31522 0.99832 1.05920 0.44630 0.34984 0.22422 1.17434 0.81412 0.72694 0.55651 0.85586 0.83270 0.92249 0.00158 0.02137 0.17309 1.17429 0.81412 0.72595 0.66832 0.89008 0.88082 0.90251 0.13767 0.13585 0.17649 1.17429 0.81425 0.72311 0.63582 0.85292 0.87651 0.92604 0.07473 0.12223 0.18014 1.17434 0.81426 0.72590 0.62054 0.89433 0.85360 0.89343 0.17356 0.06900 0.17961 1.17429 0.81413 0.72821 0.65619 0.86751 0.91520 0.88763 0.08617 0.18928 0.19490 1.17444 0.81413 0.74611 0.61179 0.74983 0.91389 0.91416 0.01024 0.14776 0.17461 1.17429 0.81422 0.72607 0.62637 0.87487 0.87659 0.90932 0.10561 0.09338 0.18628 1.17475 0.81373 0.79807 0.35401 0.90632 0.65918 0.84310 0.03213 0.14329 0.02062 1.17445 0.81418 0.74778 0.60028 0.77326 0.88473 0.91559 0.02502 0.13944 0.16299 1.17425 0.81431 0.72286 0.70551 0.87433 0.91861 0.91268 0.15721 0.23261 0.21112 0.51209 0.23512 0.50860 0.26412 0.51318 0.29415 0.51582 0.29574 0.50733 0.24786 0.51366 0.29613 0.51511 0.28488 0.51481 0.28476 0.51328 0.31841 0.51363 0.27085 0.50737 0.27046 0.51219 0.30733 0.50894 0.26636 0.51435 0.31027 0.51569 0.29031 0.51036 0.27239 0.51020 0.26313 0.51018 0.28388 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 O O 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 -0.280334 -0.219170 -0.078996 -0.506105 -0.380052 -0.398573 -0.513501 -0.256948 -0.386991 0.254808 -0.237716 -0.723496 0.252794 0.227282 0.192666 0.188442 0.244810 0.190213 0.200017 0.200428 0.168310 0.215516 0.222171 0.180475 0.224708 0.175373 0.194006 0.217251 0.226673 0.205939 0.00000 2.67886824e-02 9.99455065e-01 -1.31037709e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0681 2.5404 -3.3306 4.1894 -67.6822 -73.0592 -78.3388 0.3446 -0.9372 4.4891 5.3445 -0.0325 -5.3121 0.3446 -0.9372 4.4891 3.4905 -9.3457 -5.1313 -1.1861 -5.3495 5.7256 -0.4691 0.8467 -8.7683 2.5067 -1945.7713 -881.6523 -264.9269 -80.3668 11.2339 -63.9606 37.8253 -0.5164 16.8649 -462.7178 -376.6538 -209.5688 6.5748 3.7420 -17.2078 0 -541.5752602 2.857E-9 2.464E-5 3.9735387,-0.0241388,-3.9493998,0.2561758,-0.6967543,3.3375597 C01 [X(C10H18O2)] 0.0267887 0.9994551 -1.3103771 @ 0.000074837 0.000009782 -0.000038035 -0.000017931 -0.000004519 0.000042037 0.000061857 -0.000020482 -0.000013463 0.000009497 0.000002410 -0.000024976 0.000009888 -0.000003976 0.000003734 -0.000020365 -0.000040666 -0.000048946 -0.000068946 -0.000005277 0.000001261 -0.000096173 -0.000026432 0.000043374 0.000004241 0.000060760 0.000069849 0.000003679 0.000038674 -0.000036919 0.000013202 -0.000006259 -0.000002270 -0.000026185 -0.000001688 0.000013175 -0.000019174 -0.000008383 0.000010301 -0.000013713 -0.000000455 0.000014786 -0.000007933 -0.000001073 0.000005324 0.000003078 0.000010274 0.000012665 0.000002346 0.000023552 0.000009087 0.000008787 0.000007792 0.000013708 -0.000000057 0.000013188 0.000002698 0.000022608 0.000002621 -0.000012237 -0.000003798 -0.000005414 -0.000002293 0.000026598 0.000010833 0.000003604 -0.000002527 0.000010733 -0.000001482 0.000010306 -0.000005200 -0.000006553 0.000015405 -0.000009954 -0.000012883 -0.000009597 -0.000012771 -0.000020766 0.000017063 -0.000008411 -0.000005652 0.000000344 -0.000010514 -0.000007781 -0.000007125 -0.000010230 -0.000007688 0.000009788 -0.000008912 -0.000003660 152.1058 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000267000 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32137.inp" -scrdir="/scratch/" chk=000267000-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267000 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000098 0.073483 0.022430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.0767602953 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110472 0.000000 2.406336 3.130191 0.000000 2.853452 2.429641 1.558291 0.000000 3.287740 2.935622 4.756703 3.964975 0.000000 3.205347 4.112866 5.241343 4.798281 1.553488 0.000000 2.919617 2.448807 3.691490 2.626000 1.551185 2.625365 0.000000 1.463303 3.770105 1.537835 2.539733 4.479798 4.496494 3.680629 0.000000 2.433752 4.267956 4.799781 4.838270 2.658027 1.551949 3.398103 3.785833 0.000000 2.571871 1.261021 2.568555 1.536841 2.597505 3.669801 1.534090 3.068694 3.929105 0.000000 1.466960 4.275195 3.758532 4.108772 3.400162 2.630875 3.451235 2.474574 1.535261 3.685345 0.000000 3.790306 4.499073 1.543811 2.562875 6.212662 6.670524 5.007989 2.537103 6.203868 3.930669 4.994896 0.000000 2.605206 2.807011 1.107643 2.161338 4.893755 5.449338 4.060473 2.149920 4.896239 2.721924 4.046342 2.179813 0.000000 3.863963 2.664655 2.173140 1.107232 4.699943 5.721663 3.367132 3.484922 5.835512 2.152221 5.180251 2.733596 2.504203 0.000000 3.234274 3.324073 2.193207 1.107833 4.157271 4.861809 2.666833 2.777740 5.044286 2.192122 4.221937 2.833987 3.082469 1.793948 0.000000 4.382630 3.643543 5.714886 4.740034 1.107204 2.160363 2.183359 5.522875 3.544278 3.373169 4.414480 7.124504 5.872089 5.353490 4.836884 0.000000 3.326384 2.408097 4.726296 4.070433 1.107285 2.194562 2.166675 4.598675 2.839915 2.571598 3.666756 6.242841 4.608152 4.688758 4.535818 1.771985 0.000000 3.576285 4.773034 5.481182 4.974187 2.189903 1.111252 2.805726 4.639530 2.185141 4.070515 2.827022 6.781977 5.892536 5.942936 4.785867 2.573853 3.104785 0.000000 4.193541 4.839757 6.281114 5.821584 2.159413 1.109344 3.526221 5.544145 2.153577 4.581169 3.522537 7.738936 6.398552 6.691623 5.922776 2.338143 2.585201 1.771351 0.000000 2.122769 4.582756 2.196527 3.517660 5.378056 5.223844 4.732827 1.112177 4.237761 4.063859 2.855970 2.785170 2.509784 4.343230 3.810078 6.455779 5.398649 5.409148 6.206477 0.000000 2.126657 4.438169 2.192184 2.806524 4.689802 4.592657 3.753592 1.115689 4.061509 3.485615 2.662090 2.806600 3.087201 3.793181 2.583152 5.647300 5.052918 4.463454 5.677875 1.805575 0.000000 2.714140 3.289486 3.574981 2.698241 2.208032 2.663307 1.105437 3.262076 3.286198 2.163437 3.007709 4.756201 4.189817 3.620741 2.374252 2.859298 3.005533 2.463482 3.691980 4.320285 3.039889 0.000000 3.986001 2.940974 4.363006 3.017201 2.196750 3.424574 1.112828 4.577551 4.425339 2.123439 4.525142 5.518186 4.776705 3.486289 2.891506 2.304112 2.824239 3.455504 4.173987 5.667519 4.541486 1.768118 0.000000 3.355137 5.364641 5.755234 5.887077 3.558083 2.168905 4.406477 4.589314 1.109459 5.031226 2.141542 7.089446 5.866162 6.908894 6.021763 4.282610 3.780442 2.558388 2.357109 4.879885 4.769179 4.190102 5.383477 0.000000 2.551697 3.913528 4.804888 4.934556 2.850269 2.191407 3.702790 3.983271 1.107442 3.907338 2.151021 6.270712 4.647174 5.827968 5.368621 3.760325 2.584231 3.101533 2.563719 4.336802 4.526522 3.865769 4.738543 1.778534 0.000000 2.124753 4.804857 4.013764 4.196529 3.631925 2.805811 3.457104 2.695843 2.197192 3.961660 1.114987 5.081710 4.562826 5.303449 4.011572 4.524907 4.183989 2.547893 3.752763 3.202289 2.399614 2.698334 4.406486 2.614713 3.084797 0.000000 2.112215 5.083393 4.205085 4.878039 4.439401 3.558129 4.538276 2.785001 2.187229 4.606575 1.112729 5.281202 4.398597 5.921183 5.038274 5.453384 4.583938 3.763504 4.295625 2.716936 3.043960 4.086342 5.620130 2.372084 2.577959 1.802159 0.000000 4.111602 5.211502 2.202104 3.532891 6.906547 7.202764 5.836420 2.784252 6.515247 4.757885 5.217903 1.106106 2.544268 3.758455 3.845392 7.886420 6.873602 7.349021 8.250076 2.571654 3.152101 5.545684 6.457960 7.308180 6.528778 5.386481 5.271572 0.000000 4.593419 4.605311 2.193122 2.814212 6.686869 7.346135 5.428111 3.501167 6.991294 4.201295 5.902135 1.104841 2.519375 2.526436 3.205856 7.527266 6.634484 7.514070 8.390796 3.791146 3.827298 5.340406 5.786559 7.940252 6.968380 6.033933 6.251556 1.785564 0.000000 4.155734 5.091080 2.202171 2.829136 6.422322 6.808474 5.106673 2.827152 6.453567 4.290226 5.169322 1.107196 3.109443 3.084511 2.650736 7.275075 6.635610 6.738574 7.909563 3.179406 2.640676 4.661056 5.521177 7.291024 6.700090 5.013299 5.502658 1.789760 1.786450 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:12,6,5,9,7,11,4,8,3,10,2,1/CRV:10.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3;s6;s2s4s7;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3860362 0.6896742 0.5221975 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= 5886 NPrTT= 29226 LenC2= 5650 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.280194872898 -541.292368169067 -0.012173296169 -541.489969569970 -0.197601400903 -541.517552285803 -0.027582715832 -541.573344746519 -0.055792460717 -541.575198412101 -0.001853665582 -541.575382919625 -0.000184507524 -541.575394734880 -0.000011815255 -541.575395561253 -0.000000826372 -541.575346642864 0.000048918388 -541.575346958177 -0.000000315313 -541.575346887713 0.000000070464 -541.575346977269 -0.000000089556 -541.575346981019 -0.000000003751 -541.575346981270 -0.000000000250 -541.575346981289 -0.000000000020 -541.575346981282 0.000000000008 -541.575346981 17 5.387764984887e+02 -2.804725591713e+03 9.532969859479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931985. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.06D+02 3.67D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 1.06D+01 4.47D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 2.06D-02 1.30D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 5.81D-06 2.09D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.68D-10 1.08D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.13D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.864 1.511 109.747 -0.244 -0.733 94.521 178.700 2.613 171.921 -0.904 -12.430 183.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.400S Sat Mar 3 05:13:15 2018 -18.76134 -18.73049 -9.97111 -9.94305 -9.94285 -9.91002 -9.89514 -9.89263 -9.89035 -9.89032 -9.88991 -9.88123 -0.93426 -0.92604 -0.73899 -0.71941 -0.68008 -0.65151 -0.62272 -0.59167 -0.55303 -0.51939 -0.49747 -0.45808 -0.44638 -0.43813 -0.41337 -0.40490 -0.39340 -0.38736 -0.37769 -0.35692 -0.35167 -0.34610 -0.33736 -0.32795 -0.32244 -0.31123 -0.30199 -0.29472 -0.28298 -0.27581 -0.26986 -0.26779 -0.25380 -0.20647 -0.18037 -0.03790 0.05083 0.07170 0.08962 0.09870 0.10497 0.11031 0.11305 0.12233 0.12898 0.13318 0.14135 0.14644 0.15187 0.15978 0.16493 0.17367 0.17534 0.18135 0.18800 0.19182 0.19573 0.20096 0.21013 0.22235 0.22830 0.23804 0.24425 0.25898 0.26537 0.27281 0.28644 0.29114 0.30469 0.31076 0.32032 0.32421 0.33285 0.34383 0.35190 0.36150 0.37475 0.37836 0.38712 0.41218 0.41677 0.42767 0.44236 0.45200 0.45730 0.48049 0.48505 0.49579 0.52257 0.53576 0.54094 0.55575 0.59262 0.60308 0.62844 0.67485 0.70456 0.77664 0.81587 0.82082 0.85328 0.86354 0.87782 0.90773 0.93694 0.96932 0.97836 0.99222 0.99451 1.02219 1.03755 1.04751 1.06191 1.08870 1.09734 1.12415 1.12537 1.14139 1.14720 1.15264 1.17697 1.17861 1.19625 1.21030 1.26368 1.30189 1.34235 1.38467 1.41958 1.48752 1.74025 1.78756 22.44555 22.49263 22.52418 22.57274 22.61331 22.63581 22.65598 22.66714 22.67878 22.69674 41.54372 41.58183 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 O O 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 -0.280195 -0.218965 -0.078948 -0.505851 -0.379759 -0.398835 -0.513533 -0.256993 -0.386796 0.254221 -0.238010 -0.723622 0.252825 0.227270 0.192642 0.188381 0.244779 0.190257 0.200016 0.200421 0.168333 0.215581 0.222163 0.180502 0.224705 0.175463 0.194014 0.217275 0.226695 0.205962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.280195 -0.218965 0.173876 -0.085939 0.053400 -0.008561 -0.075789 0.111761 0.018411 0.254221 0.131468 -0.073689 0.00000 1.55308699e-01 1.04555598e+00 -1.26469940e+00 1.31863935e+02 1.51050553e+00 1.09747069e+02 -2.43798398e-01 -7.33012922e-01 9.45212489e+01 -6.1380 -0.0007 -0.0005 0.0002 12.0535 13.3924 62.6418 84.4830 99.1866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.4491 84.4361 99.1676 114.4533 175.7653 180.5707 203.6960 237.9648 256.2555 276.1923 312.8454 318.7764 363.4572 402.9551 436.0077 445.5907 491.1179 515.3178 598.6796 741.1761 785.6138 823.8920 837.2901 849.1268 882.3320 891.1055 920.8732 941.0880 949.5394 982.4413 1000.2088 1033.4793 1056.9438 1076.7598 1094.0804 1109.0782 1115.5652 1132.3447 1154.1824 1169.2655 1182.9302 1194.4941 1225.0539 1244.9696 1260.6136 1270.5466 1278.0000 1304.1887 1321.3456 1333.0461 1343.3467 1348.3811 1356.6395 1361.8593 1387.1715 1397.9475 1436.4087 1445.3764 1452.0495 1463.3181 1470.7958 1476.3711 1477.8021 1478.4200 1485.7638 1625.0179 2901.8997 2911.0749 2950.5597 2951.8939 2958.9700 2965.2612 2971.6399 2980.8943 2981.5139 2985.9072 3009.9753 3012.8691 3034.7760 3038.3068 3044.2927 3049.3366 3064.9579 3077.3034 2.7730 3.5907 2.5537 3.0877 3.4575 4.1027 1.1501 2.2404 3.7200 3.2098 1.7432 2.2660 2.7790 2.6924 2.2332 2.0951 2.4418 2.5787 3.3094 2.7087 2.1702 1.6828 2.3656 2.9242 1.5678 2.0661 2.0481 1.5493 1.5334 2.3879 2.3078 2.8879 1.6873 3.6008 2.6878 2.2496 2.0946 1.8628 1.6396 1.3768 1.2974 1.2754 1.1727 1.2266 1.1875 1.1381 1.3534 1.2721 1.5104 1.3644 1.5706 1.3901 1.4363 1.3736 1.2494 1.4100 1.0865 1.0844 1.0966 1.0877 1.0859 1.0494 1.0766 1.0603 1.0794 8.1884 1.0572 1.0575 1.0663 1.0639 1.0945 1.0999 1.0370 1.0640 1.0676 1.0640 1.0855 1.0936 1.0927 1.1007 1.0997 1.1016 1.0990 1.0991 0.0064 0.0151 0.0148 0.0238 0.0629 0.0788 0.0281 0.0747 0.1439 0.1443 0.1005 0.1357 0.2163 0.2576 0.2501 0.2451 0.3470 0.4035 0.6988 0.8767 0.7892 0.6730 0.9771 1.2422 0.7191 0.9666 1.0233 0.8084 0.8146 1.3580 1.3603 1.8174 1.1105 2.4597 1.8956 1.6304 1.5359 1.4072 1.2869 1.1090 1.0697 1.0722 1.0369 1.1201 1.1118 1.0825 1.3024 1.2749 1.5538 1.4285 1.6699 1.4891 1.5575 1.5009 1.4165 1.6235 1.3207 1.3348 1.3623 1.3722 1.3840 1.3477 1.3852 1.3655 1.4039 12.7399 5.2454 5.2799 5.4696 5.4622 5.6462 5.6981 5.3956 5.5704 5.5917 5.5891 5.7944 5.8490 5.9294 5.9865 6.0048 6.0349 6.0827 6.1323 1.2546 0.5722 0.9385 1.8583 11.0616 2.6069 0.0307 2.4735 7.4181 2.5222 1.7774 0.0920 1.2038 1.2848 1.8121 0.3884 2.9589 2.8021 3.1557 7.1412 2.8908 1.2669 2.0803 11.1245 0.8583 4.2487 11.8821 4.6312 1.4632 5.6376 5.3019 16.3801 28.4918 114.9205 10.8721 3.2168 7.0355 27.1184 6.5647 23.3251 15.9226 2.2584 2.7819 8.2018 1.8971 2.7067 16.1252 12.9075 35.6774 8.3430 6.6394 10.9237 2.7508 0.9391 14.2600 1.4504 14.2769 13.0959 11.8361 14.9215 0.6600 12.6923 15.3892 13.2670 12.8653 106.4139 19.1012 115.3815 21.2475 27.8394 54.1377 47.2072 43.0967 48.5518 11.2235 62.5510 11.7584 70.6836 31.2095 18.6140 39.3753 29.2047 60.1743 36.4194 8 8 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 0.03 0.02 0.04 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