Gaussian 09 GINC-KIMIK2122 CBGUSER 000005509 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,11,16,17,13,14,7,8,9,15,12,5,6,18,10,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34O1OO1NC3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s1s6;s4;s10;s12;s12;;s13s15;s14s15;s2s3s9;s15;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24138.inp" -scrdir="/scratch/" chk=000005509.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005509 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 19 10 18 34 18 5 6 11 7 9 8 10 8 20 21 18 22 23 12 24 25 26 13 14 16 27 17 28 16 17 19 29 30 31 32 33 1.2424 1.3566 0.981 1.2247 1.3705 1.3441 1.4481 1.3774 1.4775 1.3491 1.4785 1.4169 1.0813 1.081 1.5151 1.0936 1.0967 1.4545 1.0929 1.091 1.0927 1.3949 1.3948 1.3949 1.086 1.3948 1.087 1.3949 1.395 1.4914 1.0869 1.0869 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 5 18 18 22 1 1 6 4 4 4 24 24 25 10 10 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 2 2 3 15 15 15 31 31 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 34 6 11 11 7 9 9 8 10 10 8 20 20 7 21 21 18 22 23 22 23 23 6 12 12 24 25 26 25 26 26 13 14 14 16 27 27 17 28 28 17 19 19 15 29 29 15 30 30 3 9 9 31 32 33 32 33 33 111.8992 107.9181 125.2555 126.8262 107.8402 122.3273 129.8324 111.0902 122.9894 125.9204 107.3704 125.845 126.784 105.7811 128.3358 125.8668 110.1046 112.7237 109.2659 109.5881 107.4732 107.5165 121.3892 117.4833 121.1224 109.3202 110.7307 108.217 107.1854 110.9771 110.418 120.035 119.9696 119.9954 120.0054 122.3358 117.5978 120.005 121.2427 118.7513 119.9924 120.0019 120.0056 119.9979 119.3387 120.6591 120.004 119.3222 120.6738 123.1614 112.981 123.8175 111.1395 111.1485 110.0746 106.984 108.6983 108.6946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 9 9 4 4 4 7 7 7 4 4 10 10 4 4 8 8 5 5 20 20 5 5 22 22 23 23 1 1 6 6 10 10 14 14 10 10 13 13 12 12 27 27 12 12 28 28 17 17 19 19 16 16 19 19 16 16 16 17 17 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 18 18 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 3 9 7 9 7 9 8 10 8 10 24 25 26 24 25 26 8 20 8 20 18 22 23 18 22 23 7 21 7 21 1 12 1 12 6 21 6 21 2 3 2 3 2 3 13 14 13 14 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 31 32 33 31 32 33 0.839 178.6129 -0.0086 -179.9528 179.8243 -0.1199 0.0048 179.9657 -179.8247 0.1362 -141.8465 -23.9767 97.1721 37.9548 155.8246 -83.0265 0.0091 179.7229 179.9477 -0.3386 90.0043 -32.7032 -152.1785 -89.9265 147.366 27.8907 0.0009 -178.583 -179.9586 1.4574 30.8925 -149.9499 -149.1525 30.0051 -0.0062 178.6232 -179.7165 -1.0871 177.5719 -4.6711 -57.8953 119.8617 58.6522 -123.5908 -150.807 29.2496 30.0036 -149.9397 -179.9198 2.99 0.0235 -177.0667 179.9351 0.305 -0.0083 -179.6383 -0.0242 -179.2701 177.2017 -2.0442 -0.0063 179.9505 179.6329 -0.4103 0.0096 179.2454 -179.8996 -0.6638 0.0056 -179.9505 179.9148 -0.0413 -149.4683 -30.4315 90.0507 30.6225 149.6593 -89.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9004 LenP2D= 29283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00428 0.00608 0.00882 0.01159 0.01258 0.01638 0.01782 0.01830 0.01983 0.02068 0.02091 0.02154 0.02156 0.02156 0.02157 0.02158 0.02175 0.02266 0.02338 0.02720 0.02883 0.03458 0.04355 0.04858 0.05222 0.06513 0.07152 0.07302 0.07368 0.07673 0.10014 0.13495 0.14809 0.15661 0.15944 0.15986 0.15998 0.16001 0.16001 0.16003 0.16007 0.16052 0.16128 0.16256 0.16283 0.20523 0.21990 0.22335 0.22902 0.23261 0.23941 0.24226 0.24695 0.24827 0.24952 0.25016 0.25504 0.26407 0.28302 0.31506 0.32498 0.33494 0.33849 0.34144 0.34208 0.34267 0.34309 0.34452 0.34550 0.34863 0.35089 0.35103 0.35175 0.35181 0.35717 0.35799 0.36118 0.36755 0.39126 0.39792 0.40680 0.42251 0.43161 0.44247 0.46286 0.46441 0.46713 0.46938 0.47788 0.50757 0.51453 0.54034 0.55414 0.85282 0.94241 RFO step: Lambda=-1.30741027D-07. 1 2 0.00117334 0.00000076 0.00000078 0.00000047 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 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 2.42352 2.64265 1.88293 2.36380 2.63165 2.67102 2.79454 2.66725 2.85445 2.68305 2.77956 2.68400 2.05741 2.05557 2.88666 2.08716 2.07912 2.84170 2.07364 2.08235 2.08777 2.68362 2.68539 2.66713 2.06871 2.65807 2.06949 2.68060 2.68705 2.86852 2.07267 2.07287 2.08754 2.08579 2.09298 1.91173 1.89945 2.17278 2.21059 1.89461 2.15207 2.23646 1.87058 2.15644 2.24992 1.87489 2.18472 2.22354 1.88523 2.18107 2.21506 1.95042 1.93927 1.90094 1.87900 1.89856 1.89447 2.12450 2.08469 2.07380 1.90613 1.90960 1.92965 1.92014 1.87092 1.92705 2.15395 2.05800 2.06935 2.10167 2.09135 2.08963 2.10690 2.06255 2.11373 2.06041 2.11333 2.10915 2.11550 2.08515 2.08250 2.11227 2.08863 2.08228 2.13549 1.94165 2.20593 1.94573 1.94806 1.93553 1.88766 1.86903 1.87437 0.02919 -3.09716 0.00565 -3.12595 3.11969 -0.01191 -0.00220 -3.03331 -3.11548 0.13659 -2.77656 -0.67392 1.45209 0.33253 2.43516 -1.72201 -0.00685 3.12651 3.12412 -0.02570 1.46952 -0.62967 -2.71567 -1.66003 2.52397 0.43797 -0.00206 -3.08241 3.02118 -0.05917 0.32415 -2.83860 -2.68166 0.43878 0.00546 3.08429 -3.12767 -0.04884 1.79201 -1.33358 -2.35706 0.80053 -0.30737 2.85022 -2.61074 0.46384 0.55152 -2.65709 3.08825 -0.01801 0.01409 -3.09217 -3.10356 0.03405 -0.02565 3.11196 0.00345 -3.12938 3.10975 -0.02309 0.01989 -3.12511 -3.11761 0.02058 -0.00957 3.12328 -3.12496 0.00789 -0.00204 -3.14024 3.11341 -0.02479 -2.49595 -0.38284 1.70634 0.67258 2.78569 -1.40831 0.00002 0.00007 0.00001 -0.00008 -0.00008 0.00004 -0.00002 0.00001 -0.00005 0.00000 -0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00021 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00010 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1.88298 2.36373 2.63156 2.67112 2.79450 2.66726 2.85431 2.68311 2.77941 2.68388 2.05741 2.05555 2.88670 2.08715 2.07910 2.84173 2.07365 2.08229 2.08778 2.68355 2.68544 2.66712 2.06870 2.65799 2.06947 2.68055 2.68705 2.86846 2.07265 2.07286 2.08754 2.08575 2.09297 1.91169 1.89948 2.17271 2.21066 1.89461 2.15196 2.23655 1.87048 2.15655 2.24998 1.87490 2.18471 2.22354 1.88528 2.18088 2.21519 1.95043 1.93921 1.90094 1.87895 1.89860 1.89453 2.12461 2.08445 2.07394 1.90606 1.90956 1.92956 1.92023 1.87091 1.92717 2.15407 2.05789 2.06934 2.10167 2.09139 2.08958 2.10690 2.06246 2.11382 2.06043 2.11334 2.10912 2.11550 2.08518 2.08248 2.11226 2.08866 2.08226 2.13531 1.94204 2.20573 1.94576 1.94809 1.93553 1.88763 1.86898 1.87440 0.02919 -3.09713 0.00558 -3.12529 3.12102 -0.00985 -0.00208 -3.03387 -3.11680 0.13460 -2.77931 -0.67662 1.44945 0.33142 2.43411 -1.72301 -0.00686 3.12650 3.12333 -0.02649 1.46901 -0.63008 -2.71612 -1.65966 2.52443 0.43839 -0.00218 -3.08251 3.02178 -0.05854 0.32421 -2.83829 -2.68241 0.43827 0.00555 3.08433 -3.12758 -0.04880 1.79188 -1.33368 -2.35729 0.80033 -0.30754 2.85008 -2.61045 0.46414 0.55157 -2.65703 3.08823 -0.01793 0.01406 -3.09210 -3.10352 0.03400 -0.02560 3.11191 0.00344 -3.12935 3.10964 -0.02316 0.01984 -3.12515 -3.11755 0.02064 -0.00955 3.12325 -3.12496 0.00785 -0.00203 -3.14023 3.11344 -0.02477 -2.49382 -0.38072 1.70852 0.67469 2.78779 -1.40616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.005327 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.449862e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 19 10 18 34 18 5 6 11 7 9 8 10 8 20 21 18 22 23 12 24 25 26 13 14 16 27 17 28 16 17 19 29 30 31 32 33 1.2825 1.3984 0.9964 1.2509 1.3926 1.4134 1.4788 1.4114 1.5105 1.4198 1.4709 1.4203 1.0887 1.0878 1.5276 1.1045 1.1002 1.5038 1.0973 1.1019 1.1048 1.4201 1.421 1.4114 1.0947 1.4066 1.0951 1.4185 1.4219 1.518 1.0968 1.0969 1.1047 1.1038 1.1076 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 5 18 18 22 1 1 6 4 4 4 24 24 25 10 10 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 2 2 3 15 15 15 31 31 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 34 6 11 11 7 9 9 8 10 10 8 20 20 7 21 21 18 22 23 22 23 23 6 12 12 24 25 26 25 26 26 13 14 14 16 27 27 17 28 28 17 19 19 15 29 29 15 30 30 3 9 9 31 32 33 32 33 33 109.5339 108.8306 124.4911 126.6572 108.5529 123.3046 128.1396 107.1761 123.5548 128.9108 107.4234 125.175 127.3996 108.0156 124.9663 126.9134 111.7508 111.1119 108.9157 107.6589 108.7796 108.5452 121.7249 119.4441 118.82 109.2131 109.4121 110.5607 110.0157 107.1956 110.4121 123.4124 117.9145 118.5651 120.4167 119.8253 119.7272 120.7164 118.1752 121.108 118.0529 121.0846 120.8452 121.2093 119.4702 119.3186 121.0244 119.6694 119.3059 122.3547 111.2482 126.3906 111.4822 111.6154 110.8979 108.1549 107.0874 107.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 34 34 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 9 9 4 4 4 7 7 7 4 4 10 10 4 4 8 8 5 5 20 20 5 5 22 22 23 23 1 1 6 6 10 10 14 14 10 10 13 13 12 12 27 27 12 12 28 28 17 17 19 19 16 16 19 19 16 16 16 17 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 18 18 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 3 9 7 9 7 9 8 10 8 10 24 25 26 24 25 26 8 20 8 20 18 22 23 18 22 23 7 21 7 21 1 12 1 12 6 21 6 21 2 3 2 3 2 3 13 14 13 14 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 31 32 33 31 32 1.6725 -177.4541 0.3235 -179.1038 178.7449 -0.6825 -0.1259 -173.796 -178.504 7.8259 -159.0851 -38.6128 83.1988 19.0523 139.5246 -98.6637 -0.3926 179.1361 178.9989 -1.4724 84.1972 -36.0776 -155.5965 -95.1125 144.6126 25.0937 -0.1178 -176.6093 173.101 -3.3905 18.5724 -162.64 -153.6476 25.14 0.3129 176.7168 -179.2021 -2.7983 102.6748 -76.4086 -135.0497 45.8669 -17.6112 163.3055 -149.5844 26.5759 31.5998 -152.2399 176.944 -1.0317 0.8072 -177.1684 -177.8208 1.9511 -1.4699 178.3021 0.1979 -179.3004 178.1755 -1.3228 1.1394 -179.0554 -178.6258 1.1794 -0.5485 178.9506 -179.0469 0.4521 -0.1168 -179.9227 178.3854 -1.4204 -143.0072 -21.935 97.7661 38.5363 159.6085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,11,16,17,13,14,7,8,9,15,12,5,6,18,10,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34O1OO1NC3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s1s6;s4;s10;s12;s12;;s13s15;s14s15;s2s3s9;s15;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.293288 0.000000 5.918441 2.271111 0.000000 2.916960 4.514238 3.320317 0.000000 4.218509 3.669292 2.731501 1.370509 0.000000 2.375497 5.657536 4.165122 1.344105 2.195083 0.000000 4.542326 4.599979 3.433079 2.220819 1.377356 2.206239 0.000000 3.580148 5.759091 4.268426 2.220755 2.251669 1.349116 1.416907 0.000000 5.366187 2.396021 2.420923 2.495418 1.477529 3.607515 2.585986 3.705349 0.000000 1.242420 6.904342 5.312939 2.481237 3.616828 1.478477 3.650657 2.519197 4.949055 0.000000 2.888566 4.604211 3.710171 1.448108 2.503293 2.497388 3.623047 3.622563 2.997235 3.018179 0.000000 2.308033 7.966440 6.134773 3.745067 4.708615 2.554285 4.421609 3.085244 6.113285 1.454481 4.376465 0.000000 3.525383 7.862617 5.825311 4.144837 4.839677 2.986806 4.341729 3.094433 6.230927 2.468254 4.969083 1.394903 0.000000 2.788221 9.283453 7.502492 4.933519 5.963051 3.769414 5.669051 4.292178 7.361662 2.467310 5.401042 1.394751 2.415856 0.000000 4.942205 10.277048 8.218318 6.400289 7.172801 5.165943 6.582259 5.238394 8.597797 4.244350 7.090016 2.789870 2.416006 2.416077 0.000000 4.688059 9.104784 6.991911 5.536108 6.169336 4.359119 5.544109 4.305296 7.556360 3.747244 6.344251 2.416111 1.394906 2.789748 1.394888 0.000000 4.161994 10.356563 8.440351 6.148805 7.084935 4.928401 6.635180 5.232929 8.512821 3.746510 6.687852 2.415901 2.789621 1.394821 1.394969 2.415995 0.000000 6.105926 1.356615 1.224707 3.290174 2.453082 4.354905 3.381854 4.454386 1.515104 5.619157 3.605497 6.634190 6.513538 7.965748 8.928852 7.764131 9.017116 0.000000 6.404478 11.598958 9.482073 7.858105 8.572590 6.622140 7.901181 6.588863 9.992444 5.735716 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2.697292 3.454467 10.912276 1.103753 8.661475 6.091806 11.113968 10.966545 8.822736 10.046818 9.953882 4.786322 5.595688 2.468956 3.791560 1.788414 0.000000 6.896110 11.875707 11.235932 8.630013 9.457543 7.324268 8.851882 7.484840 10.919111 6.340490 9.251634 4.879434 4.394345 4.299094 2.174920 3.143929 3.022063 11.266605 1.107558 9.472055 6.846643 11.377654 11.504377 8.563805 9.984976 9.845547 5.236111 5.116436 3.289470 3.083032 1.779327 1.782083 0.000000 7.862264 0.996401 2.404056 5.070391 4.140687 5.998922 4.678164 5.793319 3.286651 7.297041 5.441625 8.224295 7.994609 9.606966 10.451954 9.189575 10.615696 1.969827 11.745672 4.592673 6.619572 4.001452 3.413995 6.189089 4.679500 6.098387 7.022604 9.962850 9.250045 11.659044 12.538535 11.688945 12.183856 0.000000 0.9603247 0.1547933 0.1438731 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8916 LenP2D= 28842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.08D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.502108647475 -859.467451210941 0.034657436534 -859.764322185841 -0.296870974900 -859.726285678043 0.038036507799 -859.883329046680 -0.157043368637 -859.905609562388 -0.022280515708 -859.906526949390 -0.000917387002 -859.906744123397 -0.000217174007 -859.906803249204 -0.000059125807 -859.906733124508 0.000070124696 -859.906732461155 0.000000663354 -859.906733607006 -0.000001145851 -859.906733669722 -0.000000062716 -859.906733707025 -0.000000037303 -859.906733711413 -0.000000004388 -859.906733711529 -0.000000000116 -859.906733711572 -0.000000000043 -859.906733711561 0.000000000010 -859.906733712 18 8.573148378481e+02 -4.704034609566e+03 1.638373920741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32972741e-01 -6.67940669e-01 5.61853872e-02 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 8 8 8 7 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 -0.009156429 0.054542262 -0.017953227 -0.029184066 0.009323804 0.007965728 0.021536698 -0.025539845 -0.024033536 -0.031628958 0.009010406 -0.013114940 -0.017993073 0.007324915 0.002074912 0.071409288 0.028998052 -0.034247689 0.001721554 -0.017667742 0.022202291 -0.007012192 -0.041817621 0.038497000 -0.006061074 -0.007825746 0.004830290 -0.014863293 -0.016149243 0.012094274 0.001640434 0.003412166 -0.004327200 -0.006764875 -0.012584883 0.009229710 0.001665626 -0.018053401 -0.004650007 0.013028515 0.011433877 0.000376806 0.013406555 -0.009489886 0.001867795 -0.007020749 -0.005095591 -0.002296401 -0.002069236 0.011885336 0.000461248 0.005768571 0.017893750 0.010897344 0.006722598 -0.004323132 0.003952939 -0.002734552 -0.003212584 0.003548554 0.004532257 0.000116292 0.000014173 -0.005076989 0.005347011 -0.000520912 -0.004461423 0.001292530 0.004031938 0.003487931 0.005421875 -0.002332384 -0.006674738 -0.001908494 -0.001155959 0.000632567 0.009440911 -0.004646400 -0.007589433 0.001313164 0.001330046 -0.005512231 0.005081294 0.000092551 0.001989173 -0.006224354 -0.000615710 0.006223293 0.001592443 0.000982832 0.005746196 0.003015736 0.000747065 0.000445246 -0.006484335 -0.000505034 0.005445269 -0.002118995 -0.006354243 -0.001598461 -0.007949971 -0.008443855 0.071409288 0.014864587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.934851429508 -859.935024827274 -0.000173397767 -859.935022524820 0.000002302455 -859.935025851206 -0.000003326386 -859.935175374838 -0.000149523632 -859.935175556414 -0.000000181576 -859.935175628963 -0.000000072549 -859.935175751476 -0.000000122513 -859.935175776695 -0.000000025218 -859.935175779387 -0.000000002692 -859.935175779480 -0.000000000093 -859.935175779513 -0.000000000033 -859.935175779491 0.000000000022 -859.935175779 13 8.557821298177e+02 -4.638879609818e+03 1.606620033230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826409 -18.782092 -18.737459 -14.060698 -10.055024 -9.981250 -9.952035 -9.940205 -9.936834 -9.923701 -9.923079 -9.914109 -9.910777 -9.907127 -9.906073 -9.905700 -9.903842 -9.901155 -9.896615 -1.032184 -0.952099 -0.933540 -0.907885 -0.782578 -0.740517 -0.737042 -0.710242 -0.677847 -0.665566 -0.630619 -0.629755 -0.585327 -0.556404 -0.549910 -0.536443 -0.513780 -0.488166 -0.470975 -0.459927 -0.443073 -0.429347 -0.420272 -0.410215 -0.405135 -0.395912 -0.387665 -0.384712 -0.377238 -0.376393 -0.373352 -0.370285 -0.359181 -0.353125 -0.349867 -0.340501 -0.336497 -0.331102 -0.326118 -0.311100 -0.301811 -0.295846 -0.290659 -0.250150 -0.229419 -0.220830 -0.220148 -0.201113 -0.191437 -0.089411 -0.066809 -0.040626 -0.029696 0.007619 0.025944 0.045685 0.081160 0.084659 0.092865 0.098734 0.103873 0.110560 0.115221 0.129095 0.131935 0.135470 0.143689 0.149667 0.151520 0.155141 0.159571 0.162330 0.163744 0.171237 0.174826 0.186045 0.188246 0.198420 0.204111 0.213539 0.214436 0.228233 0.242552 0.247404 0.251629 0.256963 0.269302 0.270214 0.278406 0.288361 0.299856 0.303897 0.316313 0.324018 0.326629 0.334551 0.337273 0.341476 0.347442 0.350759 0.359956 0.364839 0.366796 0.371299 0.385022 0.387809 0.392411 0.397418 0.406163 0.408106 0.420814 0.422464 0.434234 0.435876 0.446069 0.450465 0.464592 0.468691 0.479001 0.494557 0.501735 0.507113 0.520876 0.526472 0.537758 0.542518 0.560354 0.586716 0.588704 0.627745 0.634596 0.643772 0.645224 0.664517 0.671664 0.691085 0.711002 0.714588 0.733892 0.748720 0.758775 0.782501 0.792536 0.802829 0.806770 0.834884 0.861250 0.878387 0.895802 0.914805 0.925132 0.936605 0.949856 0.955567 0.977927 0.983586 0.995738 1.002966 1.040016 1.045151 1.048227 1.072515 1.079419 1.091345 1.097648 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13253 0.85917 0.97117 0.88411 1.33198 1.02756 1.00455 0.45676 0.24147 0.35383 1.13239 0.85935 0.95779 0.88295 1.19635 1.06471 1.17940 0.44252 0.28859 0.39959 1.13254 0.85916 0.97793 0.84980 1.08707 1.22020 1.06716 0.39824 0.42903 0.21214 1.15923 0.83098 0.82902 0.73035 0.97686 1.04269 1.04965 0.09897 0.23582 0.25095 1.17436 0.81415 0.75753 0.31638 0.86386 0.85793 0.84598 -0.14997 0.06058 0.10461 1.17432 0.81404 0.75228 0.35956 0.82086 0.88609 0.88658 -0.09498 0.06214 0.09689 1.17432 0.81419 0.74567 0.53496 0.89824 0.87083 0.86967 0.05099 0.22031 0.22911 1.17435 0.81408 0.75088 0.54180 0.93039 0.84544 0.84795 0.10450 0.18434 0.17071 1.17416 0.81418 0.72223 0.71738 0.88237 0.93303 0.90370 0.11446 0.19499 0.16312 1.17455 0.81372 0.78166 0.38938 0.92608 0.83865 0.72708 0.09052 0.08021 0.18126 1.17421 0.81434 0.73417 0.73150 0.97905 0.85573 0.86719 0.20463 0.13214 0.16540 1.17436 0.81387 0.75317 0.46240 0.90450 0.91436 0.78635 -0.12054 -0.23106 0.22687 1.17440 0.81395 0.75370 0.56450 0.94290 0.91678 0.74699 0.15740 0.06663 0.23521 1.17440 0.81398 0.75477 0.55846 0.91468 0.95644 0.73369 0.03220 0.19497 0.22447 1.17446 0.81403 0.76073 0.39755 0.90587 0.91518 0.73846 -0.13137 -0.20900 0.20035 1.17439 0.81404 0.75054 0.55092 0.91195 0.93277 0.76846 0.04609 0.20589 0.25443 1.17439 0.81404 0.74964 0.56600 0.93365 0.91423 0.76649 0.17215 0.03648 0.25105 1.17473 0.81394 0.81364 0.23708 0.73277 0.78331 0.89185 0.14765 0.09650 0.08384 1.17419 0.81432 0.72360 0.73104 0.88485 0.92173 0.92562 0.16739 0.23183 0.23250 0.51306 0.22882 0.51339 0.20651 0.50609 0.24113 0.50648 0.22938 0.50529 0.21450 0.50794 0.22634 0.50982 0.25240 0.51512 0.21758 0.51141 0.22019 0.51613 0.25155 0.51572 0.25241 0.50897 0.26251 0.51051 0.26367 0.50604 0.25502 0.47223 0.14722 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 O O O N 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 -0.263133 -0.403625 -0.233273 -0.204504 0.354603 0.242224 -0.408290 -0.364429 -0.619626 -0.003091 -0.658359 0.315711 -0.372465 -0.358072 0.433750 -0.409485 -0.378123 0.224683 -0.807075 0.258114 0.280107 0.252784 0.264138 0.280204 0.265719 0.237785 0.267294 0.268406 0.232320 0.231865 0.228524 0.225822 0.238943 0.380555 0.00000 -3.00754837e-01 -1.09955026e+00 5.58987441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7644 -2.7948 1.4208 3.2270 -83.7456 -107.2375 -116.6834 -2.7836 -2.2563 3.4051 18.8099 -4.6820 -14.1279 -2.7836 -2.2563 3.4051 30.0050 -31.5088 23.4235 -19.6385 -33.8127 13.1100 3.6316 -7.3982 0.6734 -9.3769 -7095.5813 -1057.9636 -535.1966 299.8990 -23.0446 152.2197 107.4710 -87.0589 55.5016 -1307.9402 -1537.4404 -259.0203 151.6446 49.0882 69.9553 0 -859.9351758 4.876E-9 3.273E-5 13.9847342,-3.4809862,-10.5037481,-2.0695669,-1.6774807,2.5315865 C01 [X(C15H15N1O3)] -0.3007548 -1.0995503 0.5589874 @ 0.000018690 0.000013082 -0.000026987 -0.000036632 -0.000069305 -0.000013666 0.000008020 -0.000026190 0.000077574 -0.000101574 -0.000068092 -0.000021193 0.000003551 0.000095959 0.000001809 0.000121516 0.000039610 0.000017142 0.000051398 -0.000009870 -0.000015449 -0.000088688 -0.000034990 0.000009489 0.000068853 -0.000015103 -0.000046919 -0.000072949 -0.000070907 0.000058921 -0.000036966 0.000027596 0.000022088 0.000001398 -0.000027825 -0.000035202 0.000000269 0.000050101 0.000009027 0.000039167 0.000005305 0.000010094 -0.000013545 -0.000009696 -0.000007383 0.000016233 -0.000001771 0.000016583 -0.000014974 0.000009005 -0.000013488 0.000010865 0.000071085 -0.000029495 -0.000021057 0.000003564 -0.000000701 0.000001940 0.000009572 0.000003181 0.000006277 0.000018359 -0.000009982 -0.000006146 -0.000003099 -0.000001544 0.000007417 -0.000000230 -0.000007592 0.000005644 0.000002443 0.000006589 0.000030636 -0.000002976 0.000006060 0.000001673 -0.000012015 0.000009479 0.000014075 -0.000004703 -0.000008897 -0.000009109 -0.000009502 -0.000000532 0.000003050 0.000011372 -0.000000740 -0.000005995 -0.000004991 0.000000785 -0.000004925 -0.000011847 0.000002940 0.000003852 0.000015288 -0.000010808 0.000002629 0.000016237 0.000009805 -0.000004592 -0.000005466 -0.000010987 242.16539999999986 AuxInfo=1/0/N:19,11,16,17,13,14,7,8,9,15,12,5,6,18,10,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34O1OO1NC3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s1s6;s4;s10;s12;s12;;s13s15;s14s15;s2s3s9;s15;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005509 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,11,16,17,13,14,7,8,9,15,12,5,6,18,10,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34O1OO1NC3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s1s6;s4;s10;s12;s12;;s13s15;s14s15;s2s3s9;s15;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27939.inp" -scrdir="/scratch/" chk=000005509-Freq.chk nprocshared=12 mem=21GB #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 000005509 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000055 0.144488 0.029720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.5422502814 220 516 220 68 68 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 34 34 34 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 0 242.16539999999986 AuxInfo=1/0/N:19,11,16,17,13,14,7,8,9,15,12,5,6,18,10,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34O1OO1NC3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s1s6;s4;s10;s12;s12;;s13s15;s14s15;s2s3s9;s15;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.313095 0.000000 6.075296 2.322180 0.000000 2.950575 4.419564 3.569336 0.000000 4.276833 3.346475 3.213090 1.392607 0.000000 2.406672 5.373964 4.754000 1.413443 2.282069 0.000000 4.645822 3.891356 4.316417 2.276481 1.411448 2.297932 0.000000 3.714030 5.109301 5.122246 2.280119 2.282544 1.419808 1.420312 0.000000 5.452657 2.416061 2.483013 2.555595 1.510509 3.732780 2.628154 3.760038 0.000000 1.282470 6.739122 5.819151 2.541572 3.689561 1.470881 3.734766 2.608217 5.063800 0.000000 2.920151 4.913183 3.397394 1.478806 2.541378 2.584668 3.703360 3.720131 3.059773 3.113938 0.000000 2.408748 7.720387 6.974287 3.866324 4.824692 2.560720 4.504209 3.139133 6.284251 1.503763 4.564012 0.000000 3.666066 7.580380 7.078542 4.385077 5.080660 3.071252 4.505453 3.172242 6.543102 2.574860 5.281153 1.420112 0.000000 2.855278 9.082985 8.246109 5.031455 6.066784 3.792733 5.772480 4.398482 7.506480 2.506288 5.541607 1.421045 2.442534 0.000000 5.080407 10.040093 9.492645 6.640614 7.427090 5.281452 6.793141 5.397677 8.916357 4.367082 7.388114 2.865413 2.465557 2.462124 0.000000 4.822641 8.819994 8.399126 5.794728 6.443975 4.464628 5.749019 4.423252 7.907708 3.858244 6.670594 2.457282 1.411384 2.814379 1.418509 0.000000 4.240556 10.133399 9.400195 6.293209 7.239762 4.983211 6.778708 5.362599 8.714570 3.811154 6.876451 2.457603 2.818983 1.406588 1.421929 2.435406 0.000000 6.165480 1.398427 1.250867 3.332624 2.514987 4.483357 3.495466 4.556192 1.527554 5.755370 3.587637 6.889588 6.955659 8.196393 9.405240 8.282067 9.342475 0.000000 6.559393 11.372618 10.894567 8.136974 8.875191 6.773518 8.161220 6.788840 10.364054 5.884316 8.892801 4.383246 3.858887 3.853387 1.517957 2.557305 2.557227 10.809573 0.000000 5.709097 3.780812 4.774157 3.323191 2.224419 3.355647 1.088736 2.254117 2.986535 4.758550 4.699257 5.386342 5.223808 6.636607 7.438599 6.346591 7.541857 3.768971 8.722230 0.000000 4.189109 5.963431 6.134045 3.328072 3.337648 2.229184 2.248629 1.087759 4.779506 2.978448 4.726033 2.989476 2.770476 4.134774 4.758596 3.799293 4.874387 5.547482 6.055479 2.735228 0.000000 5.378225 3.219001 2.725849 2.760927 2.168717 4.089953 3.447813 4.399930 1.104477 5.246686 2.783286 6.608065 7.071098 7.718186 9.368151 8.468921 9.010020 2.139364 10.854630 3.921166 5.451578 0.000000 6.267970 2.429180 3.315567 3.401592 2.137668 4.392955 2.779254 4.107344 1.100223 5.790251 4.075680 6.925348 7.115086 8.139875 9.457594 8.430892 9.303437 2.150816 10.871498 2.743681 5.009867 1.789786 0.000000 2.294212 5.760461 4.081871 2.111636 3.394448 2.709417 4.357397 4.045897 4.090473 2.723810 1.097322 4.085714 4.885760 4.946906 6.825462 6.210271 6.258770 4.457486 8.306741 5.412467 4.929502 3.873886 5.115038 0.000000 3.937305 4.270381 2.444469 2.117619 2.733030 3.374746 4.038666 4.328039 2.775464 4.055829 1.101932 5.431307 5.974053 6.490407 8.185364 7.358504 7.781408 2.889142 9.667671 4.919210 5.378888 2.477099 3.865258 1.801698 0.000000 3.126377 5.482298 4.072991 2.134248 3.026136 3.171257 4.197843 4.263697 3.353309 3.575123 1.104799 5.078013 5.976804 5.878397 7.936608 7.349834 7.267533 4.152390 9.451475 5.144593 5.241055 2.764244 4.245874 1.772429 1.812188 0.000000 3.997914 6.655891 6.287760 3.961368 4.462935 2.797812 3.848427 2.690557 5.864908 2.809372 4.967971 2.182090 1.094713 3.437790 3.451548 2.173177 3.913265 6.135570 4.729233 4.507630 2.425391 6.507379 6.418125 4.710736 5.507056 5.783850 0.000000 2.536451 9.396381 8.421178 5.118189 6.250238 4.047818 6.130745 4.843562 7.614217 2.667279 5.420464 2.165244 3.426976 1.095129 3.459305 3.909227 2.183918 8.401972 4.739250 7.048712 4.731142 7.672032 8.272963 4.798302 6.436314 5.570803 4.332694 0.000000 5.777583 8.953285 8.699593 6.406009 6.900861 5.134148 6.102784 4.894112 8.317465 4.742995 7.352843 3.446587 2.172131 3.911063 2.176886 1.096809 3.431599 8.563491 2.760793 6.567592 4.210405 8.982503 8.787978 6.945316 7.937114 8.112610 2.493918 5.005773 0.000000 4.900058 11.159523 10.368490 7.196227 8.186167 5.923439 7.758053 6.347879 9.647478 4.675985 7.686402 3.447781 3.915886 2.170064 2.179908 3.431114 1.096915 10.328008 2.759136 8.523351 5.855617 9.876316 10.235546 7.027316 8.629795 7.981503 5.010162 2.515480 4.340621 0.000000 6.968500 12.104501 11.653641 8.702924 9.448034 7.317371 8.709131 7.319526 10.953671 6.374876 9.460591 4.901738 4.593334 4.134911 2.180065 3.402303 2.759447 11.517169 1.104680 9.255088 6.541415 11.399492 11.420867 8.891574 10.307144 9.918485 5.532627 4.866459 3.711634 2.585795 0.000000 7.216884 11.346460 11.055881 8.456382 9.052031 7.090983 8.215855 6.909449 10.526194 6.393954 9.331725 4.902997 4.096775 4.628091 2.181021 2.697291 3.454467 10.912277 1.103753 8.661475 6.091806 11.113967 10.966544 8.822736 10.046818 9.953882 4.786322 5.595688 2.468956 3.791560 1.788413 0.000000 6.896110 11.875707 11.235932 8.630012 9.457542 7.324268 8.851882 7.484840 10.919110 6.340490 9.251634 4.879433 4.394346 4.299094 2.174921 3.143929 3.022064 11.266605 1.107558 9.472055 6.846643 11.377654 11.504377 8.563806 9.984976 9.845546 5.236111 5.116437 3.289469 3.083032 1.779328 1.782083 0.000000 7.862264 0.996402 2.404056 5.070392 4.140688 5.998921 4.678164 5.793318 3.286652 7.297041 5.441626 8.224295 7.994608 9.606967 10.451954 9.189575 10.615695 1.969826 11.745671 4.592673 6.619571 4.001452 3.413996 6.189089 4.679500 6.098387 7.022604 9.962850 9.250045 11.659043 12.538535 11.688944 12.183855 0.000000 C15H15NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,11,16,17,13,14,7,8,9,15,12,5,6,18,10,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34O1OO1NC3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s1s6;s4;s10;s12;s12;;s13s15;s14s15;s2s3s9;s15;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9603245 0.1547933 0.1438731 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= 10440 NPrTT= 53745 LenC2= 8916 LenP2D= 28842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.08D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.553086460441 -859.455925130348 0.097161330093 -859.772741386669 -0.316816256320 -859.732457701374 0.040283685295 -859.894709293955 -0.162251592582 -859.933265209709 -0.038555915753 -859.934392209398 -0.001126999690 -859.934941244197 -0.000549034799 -859.935081713527 -0.000140469329 -859.935085051808 -0.000003338281 -859.935205152155 -0.000120100347 -859.935204662756 0.000000489399 -859.935205531481 -0.000000868726 -859.935205601228 -0.000000069746 -859.935205626759 -0.000000025531 -859.935205629826 -0.000000003067 -859.935205630070 -0.000000000244 -859.935205630123 -0.000000000054 -859.935205630129 -0.000000000005 -859.935205630 19 8.557819803855e+02 -4.638879156561e+03 1.606619720264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065167. IVT= 168142 IEndB= 168142 NGot= 2818572288 MDV= 2522903942 LenX= 2522903942 LenY= 2522855101 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907186. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 6.07D+02 1.53D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.90D+02 2.65D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.20D-01 6.63D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.81D-04 1.15D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.01D-08 1.53D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.07D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.99D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.339 -2.233 173.062 -7.258 4.476 110.944 462.233 -22.688 400.931 -19.790 32.365 200.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.400S 2017-04-14T03:36:01.000+02:00 -18.82642 -18.78209 -18.73747 -14.06069 -10.05503 -9.98125 -9.95205 -9.94020 -9.93684 -9.92371 -9.92308 -9.91410 -9.91077 -9.90712 -9.90607 -9.90570 -9.90386 -9.90117 -9.89662 -1.03219 -0.95210 -0.93355 -0.90789 -0.78258 -0.74052 -0.73705 -0.71024 -0.67784 -0.66557 -0.63062 -0.62976 -0.58533 -0.55641 -0.54991 -0.53645 -0.51378 -0.48817 -0.47098 -0.45993 -0.44307 -0.42935 -0.42027 -0.41022 -0.40514 -0.39592 -0.38767 -0.38472 -0.37724 -0.37640 -0.37335 -0.37029 -0.35918 -0.35313 -0.34987 -0.34050 -0.33650 -0.33111 -0.32612 -0.31110 -0.30182 -0.29585 -0.29066 -0.25015 -0.22941 -0.22083 -0.22015 -0.20112 -0.19145 -0.08941 -0.06681 -0.04062 -0.02970 0.00760 0.02594 0.04568 0.08116 0.08465 0.09285 0.09873 0.10387 0.11056 0.11523 0.12909 0.13193 0.13547 0.14369 0.14966 0.15150 0.15514 0.15956 0.16232 0.16372 0.17121 0.17482 0.18605 0.18824 0.19841 0.20408 0.21352 0.21442 0.22823 0.24256 0.24738 0.25160 0.25695 0.26926 0.27018 0.27839 0.28832 0.29983 0.30383 0.31632 0.32398 0.32660 0.33455 0.33725 0.34144 0.34744 0.35076 0.35993 0.36484 0.36679 0.37128 0.38499 0.38779 0.39238 0.39741 0.40617 0.40804 0.42079 0.42248 0.43422 0.43591 0.44607 0.45046 0.46459 0.46869 0.47900 0.49455 0.50175 0.50711 0.52087 0.52649 0.53776 0.54252 0.56035 0.58672 0.58871 0.62775 0.63460 0.64378 0.64525 0.66451 0.67171 0.69110 0.71097 0.71458 0.73387 0.74872 0.75879 0.78247 0.79254 0.80282 0.80681 0.83489 0.86123 0.87839 0.89580 0.91480 0.92510 0.93660 0.94985 0.95557 0.97791 0.98359 0.99567 1.00297 1.04002 1.04513 1.04825 1.07250 1.07942 1.09134 1.09766 1.11338 1.12199 1.15498 1.18100 1.19480 1.20938 1.23215 1.23820 1.27430 1.33632 1.36561 1.39533 1.47333 1.49322 1.58241 1.65033 1.69860 22.28499 22.37276 22.46008 22.49259 22.55268 22.57058 22.57481 22.58236 22.61967 22.63334 22.65517 22.68399 22.71331 22.74855 22.78538 31.51855 41.43100 41.50482 41.56794 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 O O O N 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 -0.263106 -0.403602 -0.233280 -0.204572 0.354597 0.242122 -0.408284 -0.364430 -0.619653 -0.003028 -0.658342 0.315572 -0.372442 -0.358043 0.433722 -0.409397 -0.378137 0.224659 -0.807101 0.258158 0.280152 0.252782 0.264124 0.280203 0.265701 0.237802 0.267350 0.268405 0.232300 0.231881 0.228537 0.225828 0.238954 0.380569 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 O O N C C C C C C C C C C C C C C C -0.263106 -0.023033 -0.233280 -0.204572 0.354597 0.242122 -0.150126 -0.084278 -0.102747 -0.003028 0.125363 0.315572 -0.105092 -0.089637 0.433722 -0.177098 -0.146256 0.224659 -0.113782 0.00000 2.56077939e-01 -1.20588152e+00 -3.03923417e-01 2.90339402e+02 -2.23275418e+00 1.73061714e+02 -7.25835740e+00 4.47570929e+00 1.10944289e+02 -48.7778 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