Gaussian 09 GINC-KIMIK2069 CBGUSER 000210774 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.28649999999988 0 1 AuxInfo=1/0/N:12,9,10,16,15,5,6,7,8,17,13,14,11,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)/CRV:4.3,5.3,10.3,13.3/rA:38SSNCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s7;s8;s2s4;s9s10;s1s5;s1s6;s11;s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18850.inp" -scrdir="/scratch/" chk=000210774.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 000210774 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 32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 13 14 11 17 4 7 8 5 6 11 13 18 19 14 20 21 9 22 23 10 24 25 12 26 27 12 28 29 15 30 31 32 33 34 35 16 36 17 37 38 1.8164 1.8163 1.7482 1.7408 1.5054 1.5025 1.5011 1.5609 1.5588 1.5165 1.5189 1.111 1.11 1.5206 1.1124 1.1108 1.5387 1.1119 1.1117 1.5392 1.1106 1.1123 1.5338 1.1048 1.1083 1.5338 1.1085 1.1046 1.3631 1.1054 1.1064 1.1089 1.1056 1.1056 1.1093 1.4471 1.0814 1.3588 1.0819 1.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 11 4 4 7 3 3 3 5 5 6 4 4 4 13 13 18 4 4 4 14 14 20 3 3 3 9 9 22 3 3 3 10 10 24 7 7 7 12 12 26 8 8 8 12 12 28 2 2 4 9 9 9 10 10 30 1 1 1 5 5 32 1 1 1 6 6 34 11 11 16 15 15 17 2 2 16 1 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 14 17 7 8 8 5 6 11 6 11 11 13 18 19 18 19 19 14 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 4 15 15 10 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 16 36 36 17 37 37 16 38 38 99.9284 93.5843 113.4865 114.2456 109.2869 110.3367 109.0929 111.8224 108.8324 107.2004 109.4987 113.8993 108.1491 109.8705 110.2901 108.93 105.3552 113.5164 110.2256 108.7925 107.9721 109.9052 106.173 109.1262 112.3961 109.0249 109.9435 109.3756 106.9161 109.0395 109.1516 112.4151 109.322 109.7694 107.0895 111.0463 109.6019 109.3753 110.5432 109.592 106.5739 111.0183 109.3484 109.6433 109.5809 110.5578 106.5851 121.4747 109.1416 129.3751 109.8874 110.2103 110.1318 110.2097 110.1551 106.1882 109.4422 109.4024 107.3182 111.3202 111.5985 107.6498 109.6395 107.2911 109.4574 111.532 111.1503 107.6646 113.9548 125.1967 120.8476 113.5335 121.3514 125.115 109.7848 121.2444 128.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 14 13 13 13 17 17 11 11 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 2 2 4 4 11 11 36 36 15 15 37 37 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 14 14 14 11 11 17 17 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 5 32 33 6 34 35 4 15 16 38 5 6 11 5 6 11 9 22 23 9 22 23 10 24 25 10 24 25 13 18 19 13 18 19 13 18 19 14 20 21 14 20 21 14 20 21 2 15 2 15 2 15 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 36 16 36 17 37 17 37 2 38 2 38 56.1583 -66.057 177.421 -56.4236 -177.7038 65.7428 -178.7369 0.2892 -0.236 179.9734 178.7867 59.2754 -61.9956 -55.0082 -174.5195 64.2095 -168.0666 69.6989 -48.6596 63.1464 -59.088 -177.4465 168.4017 49.036 -69.6335 -63.2324 177.4019 58.7324 -57.1956 179.8202 65.3147 62.4733 -60.5109 -175.0163 -179.1833 57.8324 -56.673 58.067 -63.1942 -179.2298 -62.3722 176.3666 60.331 -179.2582 59.4806 -56.555 102.4159 -76.3939 -136.5302 44.6601 -18.6201 162.5702 -63.5211 57.539 177.8415 58.2868 179.3468 -60.3506 173.454 -65.486 54.8166 63.7411 -177.5694 -57.4094 -173.7434 -55.0539 65.1061 -58.3462 60.3433 -179.4967 -58.744 178.8335 62.3323 64.9551 -57.4675 -173.9687 -177.9334 59.6441 -56.8572 58.9872 -62.0394 -178.5623 178.247 57.2204 -59.3025 -64.5638 174.4096 57.8867 54.1193 175.7633 -67.4054 175.9946 -62.3614 54.4699 -66.8294 54.8145 171.6459 -54.2379 -175.8821 67.2729 66.6518 -54.9925 -171.8374 -176.1566 62.1991 -54.6458 -0.2696 179.3881 178.6559 -1.6864 0.0996 -179.9808 -179.5746 0.345 0.1234 179.8931 -179.7926 -0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 56363 LenC2= 10794 LenP2D= 34519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.19D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00473 0.00534 0.00674 0.00712 0.00807 0.00884 0.00998 0.01254 0.01514 0.01843 0.02022 0.02124 0.02221 0.02293 0.02447 0.02677 0.03015 0.03942 0.03987 0.04284 0.04468 0.04509 0.04527 0.04903 0.04910 0.04962 0.05005 0.05467 0.05602 0.05832 0.06034 0.06094 0.06187 0.06525 0.07265 0.07788 0.07954 0.07992 0.08035 0.08170 0.08522 0.08641 0.08745 0.09031 0.09082 0.09746 0.10181 0.10424 0.11249 0.11667 0.11929 0.12285 0.13173 0.13898 0.14176 0.15416 0.15832 0.16091 0.16391 0.16917 0.17456 0.19951 0.21574 0.22443 0.22565 0.23393 0.24269 0.24923 0.25565 0.27181 0.27429 0.27919 0.28138 0.28500 0.28772 0.29187 0.29329 0.30041 0.30769 0.31314 0.31699 0.32113 0.32372 0.32424 0.32455 0.32513 0.32575 0.32643 0.32694 0.32751 0.32767 0.32783 0.32974 0.33001 0.33075 0.33120 0.33168 0.33195 0.33302 0.35800 0.35902 0.36323 0.36740 0.38749 0.40068 0.49212 0.55448 RFO step: Lambda=-4.89850661D-09. 1 2 0.00053984 0.00000016 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.57481 3.57575 3.45306 3.38883 2.87196 2.81533 2.81606 2.96367 2.95804 2.90048 2.90282 2.08925 2.08942 2.90492 2.09289 2.08947 2.92011 2.11276 2.08267 2.91827 2.08359 2.11288 2.91678 2.09247 2.09346 2.91670 2.09346 2.09270 2.62849 2.09073 2.09713 2.08251 2.08483 2.08471 2.08229 2.72709 2.06502 2.61490 2.06522 2.05711 1.67463 1.58722 2.02892 2.00654 1.92122 1.90779 1.92258 1.95021 1.87165 1.89345 1.91622 1.98499 1.87760 1.93143 1.91493 1.89186 1.85896 1.99622 1.92908 1.87243 1.90023 1.90785 1.85240 1.93565 1.94601 1.91119 1.90039 1.89832 1.87058 1.93877 1.90818 1.93997 1.89808 1.90759 1.86952 1.93671 1.90081 1.90107 1.93375 1.91161 1.87869 1.93806 1.90079 1.90146 1.91094 1.93345 1.87788 2.11058 1.90660 2.26227 1.91013 1.93277 1.90950 1.93254 1.90982 1.86851 1.95630 1.88292 1.83188 1.93866 1.93648 1.91391 1.95593 1.83141 1.88065 1.93442 1.94754 1.90947 2.00591 2.14265 2.13452 1.98093 2.15436 2.14788 1.94411 2.07950 2.25955 0.93191 -1.20785 3.03541 -0.91981 -3.02033 1.22930 -3.05847 -0.00122 -0.00060 -3.13459 2.95981 0.90755 -1.22734 -1.04260 -3.09486 1.05343 -2.91614 1.24610 -0.82105 1.04670 -1.07424 -3.14138 2.90785 0.81304 -1.24720 -1.04360 -3.13841 1.08453 -0.95812 -3.08266 1.17626 1.12590 -0.99864 -3.02291 -3.08863 1.07001 -0.95425 0.95405 -1.19781 3.07311 -1.12045 3.01088 0.99861 3.10888 0.95702 -1.05525 1.44997 -1.58819 -2.72881 0.51622 -0.68857 2.55646 -1.14278 0.96502 3.09872 0.96090 3.06870 -1.08079 2.98434 -1.19105 0.94265 1.12574 -3.11792 -0.98515 -2.99012 -0.95059 1.18218 -0.97371 1.06582 -3.08460 -1.00818 -3.14129 1.09753 1.13932 -0.99379 -3.03815 -3.11093 1.03915 -1.00522 1.00052 -1.10501 3.13457 3.10132 0.99579 -1.04782 -1.14636 3.03130 0.98769 0.94248 3.07776 -1.14993 3.05630 -1.09160 0.96390 -1.15698 0.97830 3.03380 -0.93847 -3.07389 1.15374 1.16106 -0.97436 -3.02992 -3.05383 1.09394 -0.96162 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0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00013 -0.00001 -0.00002 0.00003 -0.00005 -0.00006 0.00003 0.00002 0.00003 0.00006 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00011 -0.00012 -0.00014 0.00022 0.00018 -0.00022 -0.00011 0.00055 0.00052 0.00056 0.00037 0.00035 0.00039 -0.00013 -0.00015 -0.00012 0.00003 0.00001 0.00003 0.00018 0.00018 0.00017 -0.00003 -0.00003 -0.00005 -0.00010 -0.00010 -0.00006 -0.00013 -0.00013 -0.00009 -0.00007 -0.00007 -0.00002 0.00009 0.00012 0.00011 0.00006 0.00009 0.00008 0.00000 0.00002 0.00001 0.00077 0.00081 0.00079 0.00083 0.00086 0.00090 0.00008 0.00011 0.00013 0.00009 0.00012 0.00013 0.00004 0.00006 0.00008 0.00007 0.00006 0.00010 0.00004 0.00003 0.00007 0.00004 0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00010 -0.00003 -0.00014 -0.00007 -0.00007 0.00006 -0.00013 -0.00001 0.00020 0.00008 0.00008 -0.00005 3.57481 3.57575 3.45303 3.38885 2.87195 2.81535 2.81603 2.96367 2.95806 2.90049 2.90284 2.08925 2.08943 2.90491 2.09289 2.08947 2.92010 2.11275 2.08267 2.91828 2.08359 2.11289 2.91678 2.09247 2.09346 2.91670 2.09346 2.09270 2.62851 2.09073 2.09713 2.08251 2.08483 2.08471 2.08229 2.72707 2.06501 2.61490 2.06522 2.05711 1.67462 1.58722 2.02879 2.00654 1.92120 1.90783 1.92252 1.95015 1.87168 1.89348 1.91625 1.98505 1.87759 1.93144 1.91491 1.89185 1.85893 1.99621 1.92907 1.87245 1.90023 1.90785 1.85240 1.93564 1.94599 1.91116 1.90042 1.89834 1.87059 1.93877 1.90817 1.93999 1.89808 1.90757 1.86952 1.93672 1.90081 1.90107 1.93375 1.91161 1.87868 1.93806 1.90079 1.90146 1.91094 1.93345 1.87788 2.11062 1.90660 2.26222 1.91014 1.93277 1.90951 1.93255 1.90982 1.86850 1.95630 1.88291 1.83185 1.93871 1.93647 1.91390 1.95590 1.83139 1.88065 1.93445 1.94753 1.90950 2.00591 2.14263 2.13454 1.98093 2.15438 2.14786 1.94411 2.07947 2.25957 0.93193 -1.20787 3.03541 -0.91992 -3.02045 1.22916 -3.05825 -0.00104 -0.00082 -3.13469 2.96036 0.90808 -1.22678 -1.04223 -3.09451 1.05381 -2.91627 1.24595 -0.82117 1.04673 -1.07423 -3.14135 2.90804 0.81323 -1.24703 -1.04363 -3.13844 1.08449 -0.95822 -3.08276 1.17620 1.12576 -0.99878 -3.02300 -3.08870 1.06995 -0.95427 0.95414 -1.19769 3.07321 -1.12039 3.01097 0.99869 3.10887 0.95705 -1.05523 1.45073 -1.58738 -2.72802 0.51705 -0.68771 2.55736 -1.14269 0.96513 3.09884 0.96099 3.06882 -1.08065 2.98437 -1.19099 0.94273 1.12581 -3.11786 -0.98505 -2.99008 -0.95056 1.18225 -0.97367 1.06584 -3.08453 -1.00819 -3.14130 1.09752 1.13931 -0.99381 -3.03817 -3.11091 1.03916 -1.00520 1.00054 -1.10499 3.13459 3.10133 0.99580 -1.04781 -1.14635 3.03130 0.98770 0.94246 3.07775 -1.14994 3.05630 -1.09160 0.96389 -1.15700 0.97828 3.03378 -0.93845 -3.07387 1.15376 1.16107 -0.97435 -3.02990 -3.05381 1.09396 -0.96160 0.00265 3.12961 3.05025 -0.10597 -0.00342 3.13317 -3.13046 0.00613 0.00246 3.13532 -3.13416 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003055 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.704153e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 13 14 11 17 4 7 8 5 6 11 13 18 19 14 20 21 9 22 23 10 24 25 12 26 27 12 28 29 15 30 31 32 33 34 35 16 36 17 37 38 1.8917 1.8922 1.8273 1.7933 1.5198 1.4898 1.4902 1.5683 1.5653 1.5349 1.5361 1.1056 1.1057 1.5372 1.1075 1.1057 1.5453 1.118 1.1021 1.5443 1.1026 1.1181 1.5435 1.1073 1.1078 1.5435 1.1078 1.1074 1.3909 1.1064 1.1098 1.102 1.1032 1.1032 1.1019 1.4431 1.0928 1.3837 1.0929 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 11 4 4 7 3 3 3 5 5 6 4 4 4 13 13 18 4 4 4 14 14 20 3 3 3 9 9 22 3 3 3 10 10 24 7 7 7 12 12 26 8 8 8 12 12 28 2 2 4 9 9 9 10 10 30 1 1 1 5 5 32 1 1 1 6 6 34 11 11 16 15 15 17 2 2 16 1 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 14 17 7 8 8 5 6 11 6 11 11 13 18 19 18 19 19 14 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 4 15 15 10 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 16 36 36 17 37 37 16 38 38 95.9495 90.9409 116.2485 114.9664 110.078 109.3084 110.1557 111.739 107.2375 108.487 109.7914 113.7316 107.5787 110.663 109.7174 108.3955 106.5104 114.3747 110.5283 107.2822 108.8754 109.3119 106.1348 110.9044 111.4983 109.503 108.8843 108.7658 107.1765 111.0833 109.3304 111.1522 108.7519 109.2969 107.1156 110.9655 108.9082 108.9232 110.7957 109.5271 107.6409 111.0428 108.9072 108.9456 109.4885 110.7784 107.5944 120.9271 109.2399 129.6186 109.4426 110.7394 109.4065 110.7267 109.4246 107.0578 112.0876 107.8832 104.9591 111.0771 110.9521 109.6588 112.0664 104.9319 107.7531 110.8344 111.5858 109.4047 114.9304 122.7651 122.2989 113.499 123.4356 123.0646 111.3895 119.1463 129.4624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 14 14 14 13 13 13 17 17 11 11 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 2 2 4 4 11 11 36 36 15 15 37 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 13 13 13 14 14 14 11 11 17 17 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 5 32 33 6 34 35 4 15 16 38 5 6 11 5 6 11 9 22 23 9 22 23 10 24 25 10 24 25 13 18 19 13 18 19 13 18 19 14 20 21 14 20 21 14 20 21 2 15 2 15 2 15 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 36 16 36 17 37 17 37 2 38 2 53.3942 -69.2045 173.9164 -52.701 -173.052 70.4337 -175.2373 -0.0697 -0.0345 -179.5985 169.5849 51.999 -70.3216 -59.7367 -177.3225 60.3568 -167.0826 71.3963 -47.0424 59.9717 -61.5493 -179.9881 166.6077 46.584 -71.4594 -59.7939 -179.8176 62.139 -54.8962 -176.6234 67.3949 64.5091 -57.2181 -173.1999 -176.9656 61.3072 -54.6746 54.663 -68.6293 176.0762 -64.197 172.5107 57.2162 178.1255 54.8333 -60.4613 83.0769 -90.9966 -156.349 29.5775 -39.4521 146.4744 -65.4764 55.2916 177.5434 55.0557 175.8237 -61.9245 170.9899 -68.2422 54.0097 64.5001 -178.6435 -56.4449 -171.3213 -54.4649 67.7337 -55.7895 61.0669 -176.7345 -57.7644 -179.9827 62.8837 65.2785 -56.9398 -174.0734 -178.2431 59.5387 -57.595 57.3258 -63.3124 179.5975 177.6926 57.0544 -60.0357 -65.6813 173.6805 56.5903 54.0 176.3424 -65.886 175.1132 -62.5443 55.2273 -66.2902 56.0523 173.8239 -53.7706 -176.1207 66.1042 66.5236 -55.8266 -173.6017 -174.9716 62.6783 -55.0969 0.1575 179.3155 174.7745 -6.0675 -0.1924 179.5143 -179.3547 0.3519 0.1293 179.6361 -179.5786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.28649999999988 AuxInfo=1/0/N:12,9,10,16,15,5,6,7,8,17,13,14,11,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)/CRV:4.3,5.3,10.3,13.3/rA:38SSNCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s7;s8;s2s4;s9s10;s1s5;s1s6;s11;s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528119 0.000000 3.827472 3.742371 0.000000 3.222590 2.850311 1.505400 0.000000 2.728141 4.003757 2.517109 1.560885 0.000000 2.732730 2.988251 2.496234 1.558785 2.537120 0.000000 4.871457 3.632655 1.502492 2.515264 3.883118 2.971191 0.000000 4.814943 4.543075 1.501065 2.524938 2.969213 3.870737 2.449602 0.000000 5.671627 5.140715 2.477900 3.839474 4.980215 4.263110 1.538682 2.919280 0.000000 5.619669 5.836461 2.475867 3.845218 4.286347 4.946961 2.918388 1.539241 2.511098 0.000000 4.562231 1.748195 2.502634 1.516476 2.477094 2.511484 3.029325 3.064407 4.491598 4.516243 0.000000 6.384851 5.853467 2.936197 4.399952 5.262047 5.240962 2.532828 2.532840 1.533813 1.533785 4.916091 0.000000 1.816366 5.292498 3.013920 2.581529 1.518874 3.064389 4.413607 3.501337 5.180888 4.406902 3.865066 5.483294 0.000000 1.816289 4.496542 2.989037 2.575605 3.056450 1.520638 3.548331 4.356781 4.418818 5.104663 3.887395 5.456233 2.781316 0.000000 5.540158 2.544974 3.319460 2.603909 3.029835 3.826532 3.921191 3.266342 5.226028 4.742889 1.363074 5.286195 4.505146 5.125695 0.000000 6.776847 2.545227 4.546884 3.834859 4.390208 4.792556 4.810958 4.522871 6.129713 5.901972 2.356631 6.220572 5.891716 6.225667 1.447075 0.000000 6.895476 1.740821 4.817635 4.025009 4.882948 4.572739 4.776351 5.154762 6.180362 6.485817 2.543061 6.561520 6.343565 6.084784 2.347473 1.358811 0.000000 2.904610 3.933832 3.463077 2.179668 1.110977 2.750713 4.684927 3.987613 5.918307 5.368138 2.670678 6.289210 2.170613 3.411737 3.162893 4.328448 4.737193 0.000000 3.711776 4.388213 2.812407 2.201401 1.109972 3.506421 4.215145 2.669748 5.206659 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2.668167 2.499182 3.093321 3.092952 2.498409 1.782106 0.000000 2.464410 5.740498 2.616774 2.830081 2.188978 3.441025 3.885850 3.013251 4.328464 3.544384 4.221938 4.593666 1.102016 3.021092 4.872902 6.286439 6.778590 3.096814 2.561804 4.339297 4.028547 4.762040 4.165958 2.624408 4.045860 5.377741 3.915593 2.981358 4.273250 5.229272 5.378114 0.000000 2.423457 6.370052 3.989897 3.555437 2.188331 4.064400 5.376001 4.287797 6.049051 5.078084 4.703617 6.269645 1.103247 3.781090 5.075820 6.504120 7.186503 2.538117 2.467412 5.141968 4.183068 6.119909 5.562881 3.560530 5.140155 7.087129 5.693444 4.596745 5.618415 6.949582 6.949711 1.802672 0.000000 2.423466 5.138988 4.022449 3.559353 4.065104 2.187771 4.199523 5.456374 5.060402 6.178444 4.722179 6.311749 3.779805 1.103181 5.998615 7.023593 6.785744 4.177311 5.141152 2.477834 2.525684 4.993525 3.393084 5.702840 6.124571 5.528315 4.654848 5.905670 7.229636 7.022928 6.932158 4.045873 4.651497 0.000000 2.462952 4.960855 2.669020 2.858092 3.469835 2.196257 2.895114 4.017383 3.485365 4.493250 4.260384 4.640057 3.032484 1.101902 5.497318 6.642672 6.549193 4.051160 4.366396 2.574574 3.098657 3.905398 2.378497 4.367987 4.827310 4.130995 2.972001 4.157898 5.564027 5.295538 5.379177 2.827356 4.052320 1.799703 0.000000 5.612792 3.697378 3.727686 2.974818 2.791466 4.306195 4.785508 3.417146 5.957052 4.888232 2.184952 5.821104 4.221284 5.462968 1.092759 2.227547 3.384912 2.909884 2.157990 4.819816 4.309728 4.612167 5.334071 2.999867 3.082111 6.782072 6.436388 5.414459 5.094511 6.846920 5.727452 4.592996 4.568122 6.377391 5.777441 0.000000 7.850903 3.691020 5.543547 4.847417 5.198382 5.881376 6.067183 5.265420 7.298700 6.622281 3.412995 7.154297 6.708497 7.313665 2.239404 1.092867 2.181565 5.119844 4.759137 5.971395 5.770924 5.425638 6.555041 5.219772 4.458890 7.840557 8.050169 7.414689 6.721350 8.200361 6.674461 7.059200 7.144210 8.057803 7.658262 2.629215 0.000000 8.202792 2.510468 5.749821 5.109829 6.089354 5.599453 5.658317 5.968344 6.966226 7.224871 3.640717 7.227184 7.543767 7.112772 3.422017 2.239305 1.088577 6.015840 6.085007 5.197085 5.544828 4.795932 5.839392 6.354916 5.164820 7.167208 7.818381 8.063176 7.594372 8.279501 6.648080 7.839680 8.265277 7.596330 7.443457 4.399225 2.672930 0.000000 0.4414247 0.3374886 0.2499550 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 56363 LenC2= 10757 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.24D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1395.51311563197 -1395.58297973007 -0.069864098095 -1395.89967383349 -0.316694103418 -1395.89813135277 0.001542480718 -1395.92445389941 -0.026322546643 -1395.92555184313 -0.001097943716 -1395.92561189777 -0.000060054640 -1395.92562332834 -0.000011430567 -1395.92562494418 -0.000001615846 -1395.92580257934 -0.000177635157 -1395.92580341090 -0.000000831559 -1395.92580325944 0.000000151455 -1395.92580351466 -0.000000255219 -1395.92580352414 -0.000000009477 -1395.92580352515 -0.000000001010 -1395.92580352525 -0.000000000102 -1395.92580352535 -0.000000000095 -1395.92580353 17 1.391312618831e+03 -6.424349231625e+03 2.067305156208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.56700347e-01 7.00772456e-01 2.77817203e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040814142 -0.024950187 -0.000898395 0.004993985 -0.008770509 -0.047844442 -0.009066029 0.004409448 0.001813000 0.000586594 -0.006426318 -0.000648967 -0.010580920 -0.001405887 0.010450883 -0.006786994 -0.001087515 -0.010048241 0.010447217 -0.001617152 -0.002347301 0.010665667 -0.001310630 -0.000004086 0.000619101 0.001202031 -0.005645766 0.001367742 0.000972445 0.005441238 0.017389201 0.002299483 0.001975464 0.001180306 0.006478268 -0.000143919 -0.004217241 0.014431681 0.013114742 -0.005222658 0.014852922 -0.012723817 -0.023622650 -0.000473035 0.017952957 0.006611556 0.008025766 0.028074383 -0.010985928 -0.003167141 -0.005095380 0.001571108 0.003339373 -0.001887883 -0.000036034 -0.001704857 -0.002223768 -0.000398629 -0.003318588 0.003286653 0.001336811 0.003197965 0.001445443 -0.002412431 -0.000260657 0.002069488 -0.001403778 0.004697613 0.005002650 -0.001203774 0.003539194 -0.004086488 -0.002500424 -0.000050459 -0.001913005 -0.001782344 0.000457690 -0.001556978 -0.000386956 -0.001406783 0.000959300 -0.000597359 -0.001372526 -0.000889409 -0.001658150 0.000551577 0.001924610 0.000544960 0.001073937 -0.000012111 -0.002250756 -0.001396656 0.000135410 -0.001363523 -0.002565425 -0.000305263 -0.000374688 -0.001557536 -0.002681221 -0.000220548 -0.001738376 0.002718696 -0.001662256 -0.002879064 0.000439461 0.003939637 0.001491860 0.006190370 -0.007167888 -0.000904943 0.003385640 -0.006166069 -0.002657008 -0.005423949 0.047844442 0.008893087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1395.94012623093 -1395.94016030069 -0.000034069762 -1395.94016035986 -0.000000059174 -1395.94016057571 -0.000000215850 -1395.94016062743 -0.000000051714 -1395.94016063035 -0.000000002920 -1395.94016063089 -0.000000000541 -1395.94016063095 -0.000000000060 -1395.94016063094 0.000000000003 -1395.94016063 9 1.390573290543e+03 -6.382777677583e+03 2.046986474554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113238 -88.060040 -13.992409 -9.957294 -9.932834 -9.926957 -9.915809 -9.914999 -9.914047 -9.913916 -9.910647 -9.906866 -9.902865 -9.902781 -9.890614 -9.890297 -9.890022 -7.714854 -7.661056 -5.736685 -5.731877 -5.726692 -5.684230 -5.680105 -5.669792 -0.844950 -0.799046 -0.755504 -0.714494 -0.691180 -0.683080 -0.673061 -0.667248 -0.639681 -0.583960 -0.568602 -0.549454 -0.547665 -0.505509 -0.502274 -0.494333 -0.477043 -0.459165 -0.435915 -0.416478 -0.406340 -0.397251 -0.389449 -0.385452 -0.375131 -0.373036 -0.366411 -0.362889 -0.351732 -0.347368 -0.333078 -0.332224 -0.327406 -0.322497 -0.316509 -0.307651 -0.301837 -0.300153 -0.281902 -0.278378 -0.271931 -0.260015 -0.255431 -0.224759 -0.208223 -0.177255 -0.165735 -0.049829 0.000699 0.016952 0.021713 0.033791 0.042443 0.076505 0.088510 0.092197 0.100530 0.102889 0.112785 0.115909 0.117453 0.128708 0.130189 0.135990 0.139524 0.144735 0.146104 0.149906 0.157139 0.159629 0.166437 0.172789 0.183167 0.184708 0.198294 0.200938 0.201635 0.206229 0.208151 0.217851 0.219852 0.221236 0.236567 0.240722 0.243962 0.254371 0.264627 0.266949 0.281971 0.285686 0.294164 0.299518 0.303621 0.303993 0.309909 0.312779 0.322736 0.329308 0.336739 0.351152 0.363583 0.367345 0.375181 0.375772 0.382903 0.388819 0.401223 0.406140 0.423480 0.434540 0.439644 0.443743 0.449248 0.463587 0.464805 0.472316 0.478534 0.496693 0.504184 0.507326 0.513057 0.538993 0.546126 0.554226 0.564592 0.580959 0.606915 0.613568 0.622584 0.632268 0.643462 0.660456 0.674612 0.690056 0.745132 0.758969 0.773011 0.792513 0.805844 0.849710 0.865156 0.879395 0.894160 0.901085 0.919226 0.930722 0.949724 0.956964 0.988773 0.989923 1.009855 1.018811 1.039086 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22736 0.97766 1.00867 1.07001 0.85948 1.80064 1.80629 1.78833 0.21123 0.21034 0.21267 0.71981 0.79279 0.56811 0.71707 0.80901 0.30058 0.74106 1.22732 0.97818 1.00689 1.08836 0.86724 1.79113 1.80572 1.79856 0.21132 0.20971 0.21026 0.61355 0.79218 0.70855 0.34607 0.83876 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0.53700 0.89777 0.80227 0.92678 0.02371 0.23496 0.12982 1.17441 0.81419 0.75601 0.46698 0.91148 0.79190 0.90835 0.08729 0.24587 0.00682 1.17443 0.81418 0.75509 0.63851 0.87623 0.82722 0.89205 0.14967 0.30449 0.08292 0.51040 0.24167 0.51705 0.28388 0.51438 0.26734 0.51021 0.23689 0.51055 0.28540 0.52098 0.26403 0.52112 0.27534 0.51078 0.28497 0.51367 0.29285 0.51209 0.28658 0.51224 0.28725 0.51367 0.29417 0.51549 0.26932 0.51290 0.29468 0.50813 0.21223 0.51063 0.24393 0.51058 0.24110 0.50973 0.21151 0.51348 0.24499 0.51174 0.24658 0.50732 0.23130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.178900 0.209013 -0.152777 0.429321 -0.451413 -0.469971 -0.385241 -0.364618 -0.398146 -0.401655 -0.108623 -0.403174 -0.726206 -0.724895 -0.289268 -0.163294 -0.514800 0.247929 0.199067 0.218276 0.252896 0.204052 0.214993 0.203540 0.204248 0.193479 0.201331 0.200513 0.192159 0.215190 0.192420 0.279640 0.245448 0.248319 0.278766 0.241523 0.241680 0.261380 0.00000 -8.57859526e-01 5.90476026e-01 3.03418547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1805 1.5008 0.7712 2.7571 -125.1450 -121.4135 -110.3880 5.3921 -1.0496 -1.4135 -6.1628 -2.4314 8.5942 5.3921 -1.0496 -1.4135 -120.0127 74.2953 34.3437 -14.9234 22.6518 10.0213 -3.5297 7.7845 10.3270 2.1612 -3267.6805 -2509.7066 -992.4151 104.4255 -7.8915 -58.0507 -22.8615 -52.5907 -33.2596 -998.7481 -649.0512 -566.5912 -12.2441 -15.2272 -31.2076 0 -1395.9401606 5.123E-9 5.258E-6 -4.5819108,-1.8076553,6.3895661,4.0088621,-0.7803556,-1.050881 C01 [X(C14H21N1S2)] -0.8578595 0.590476 0.3034185 @ 0.000000577 -0.000000187 -0.000002092 0.000013027 -0.000009493 0.000007055 0.000006160 0.000005100 0.000008846 -0.000004462 -0.000001928 0.000010436 0.000003965 0.000008005 -0.000010388 0.000003670 0.000004897 -0.000005759 -0.000011368 0.000001746 -0.000007943 -0.000001643 -0.000010075 -0.000009036 -0.000005940 -0.000002049 0.000007499 -0.000001209 0.000003444 0.000002119 -0.000005322 0.000005417 -0.000020765 -0.000000530 -0.000002787 -0.000000849 -0.000000307 0.000003808 0.000003467 0.000001123 0.000003458 -0.000008962 -0.000009860 -0.000002466 0.000008828 0.000014222 -0.000010617 -0.000000491 -0.000011690 0.000003792 0.000013287 0.000002857 -0.000000027 0.000002030 0.000002270 0.000000776 0.000003342 -0.000002248 0.000002876 -0.000000595 0.000001092 0.000001227 -0.000004022 0.000000387 -0.000000463 0.000002683 -0.000000946 -0.000001038 -0.000000119 0.000001014 -0.000005110 0.000003139 0.000000191 -0.000000874 0.000003740 -0.000002815 0.000001707 0.000000724 -0.000002431 0.000002465 -0.000000510 -0.000001860 0.000000235 0.000000975 -0.000000570 -0.000001450 0.000001650 -0.000004075 0.000000800 0.000001245 -0.000002615 0.000000258 0.000003753 0.000002091 -0.000000336 -0.000001414 0.000005097 -0.000001111 -0.000005462 0.000001868 0.000003438 0.000000334 0.000000302 0.000000322 -0.000000005 0.000005447 0.000000107 -0.000004631 0.000000337 -0.000004520 -0.000001314 0.000004197 0.000000651 -0.000000797 246.28649999999988 AuxInfo=1/0/N:12,9,10,16,15,5,6,7,8,17,13,14,11,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)/CRV:4.3,5.3,10.3,13.3/rA:38SSNCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s7;s8;s2s4;s9s10;s1s5;s1s6;s11;s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210774 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.28649999999988 0 1 AuxInfo=1/0/N:12,9,10,16,15,5,6,7,8,17,13,14,11,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)/CRV:4.3,5.3,10.3,13.3/rA:38SSNCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s7;s8;s2s4;s9s10;s1s5;s1s6;s11;s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19689.inp" -scrdir="/scratch/" chk=000210774-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 000210774 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 32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000401 0.000095 0.059694 0.015144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.2777825938 228 516 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.28649999999988 AuxInfo=1/0/N:12,9,10,16,15,5,6,7,8,17,13,14,11,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)/CRV:4.3,5.3,10.3,13.3/rA:38SSNCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s7;s8;s2s4;s9s10;s1s5;s1s6;s11;s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.917189 0.000000 3.914364 3.624788 0.000000 3.366158 2.928762 1.519774 0.000000 2.850180 4.215334 2.519027 1.568306 0.000000 2.851135 3.175700 2.529703 1.565328 2.522853 0.000000 4.839827 3.505867 1.489806 2.555770 3.891180 2.985747 0.000000 4.943172 4.323550 1.490196 2.538157 3.019097 3.895696 2.442238 0.000000 5.602938 4.980828 2.500037 3.890951 4.976530 4.316295 1.545255 2.921845 0.000000 5.699959 5.603070 2.502226 3.880447 4.309261 5.011139 2.923090 1.544281 2.520036 0.000000 4.745933 1.827282 2.528529 1.534868 2.518325 2.536352 3.175194 3.055468 4.624985 4.540278 0.000000 6.398616 5.593049 2.964218 4.451749 5.292753 5.300214 2.544994 2.545335 1.543495 1.543452 5.004578 0.000000 1.891706 5.488712 2.990958 2.599673 1.536108 3.070421 4.322703 3.540984 5.063337 4.397075 3.915436 5.434139 0.000000 1.892202 4.650091 3.016980 2.607569 3.078604 1.537216 3.445287 4.406154 4.354701 5.175456 3.934951 5.459630 2.810875 0.000000 5.664298 2.636041 3.478799 2.648257 3.018214 3.829081 4.266923 3.445587 5.576609 4.954469 1.390936 5.620727 4.524039 5.167558 0.000000 6.973427 2.634513 4.621877 3.880772 4.433244 4.846459 5.087258 4.548630 6.396172 5.960122 2.389453 6.413190 5.948140 6.301395 1.443113 0.000000 7.212733 1.793294 4.779509 4.080802 5.012782 4.702265 4.865271 5.000662 6.228122 6.334883 2.581178 6.477769 6.475127 6.214960 2.364273 1.383745 0.000000 2.988741 4.288986 3.459600 2.174679 1.105583 2.690337 4.701328 4.039277 5.918224 5.392381 2.731929 6.326153 2.174371 3.379954 3.107460 4.401933 4.978692 0.000000 3.814074 4.548535 2.836055 2.214923 1.105675 3.499232 4.276591 2.755645 5.248842 4.065678 2.725158 5.243990 2.157338 4.120061 2.733369 4.162485 4.999080 1.771899 0.000000 3.820964 2.708087 2.858345 2.211940 3.499829 1.107508 2.747024 4.257532 4.123205 5.284882 2.748404 5.264620 4.114755 2.165906 4.127507 4.887516 4.436745 3.679612 4.368950 0.000000 2.989652 3.334362 3.464080 2.168219 2.684855 1.105698 4.026070 4.691137 5.405511 5.934897 2.742622 6.330052 3.374164 2.170211 3.854748 4.790887 4.679965 2.378554 3.676050 1.769111 0.000000 5.722324 2.923203 2.165716 2.940895 4.377465 3.501242 1.118024 2.732638 2.180853 3.340602 2.987576 2.823069 5.100770 4.296234 3.936526 4.474024 4.107938 5.092200 4.623474 3.072750 4.403710 0.000000 4.535783 3.485787 2.128492 2.721690 4.122213 2.521212 1.102100 3.400001 2.167526 3.921851 3.441574 3.490788 4.463093 2.858518 4.722761 5.506168 5.102318 4.772012 4.745353 2.034020 3.567145 1.786718 0.000000 4.720844 4.823433 2.127002 2.691381 2.554901 4.147080 3.398965 1.102585 3.918400 2.166849 3.248986 3.491071 3.038270 4.606847 3.366478 4.619917 5.327049 3.566791 1.990540 4.740543 4.770837 3.738917 4.234367 0.000000 5.806841 3.892127 2.161774 2.915268 3.579054 4.325829 2.732409 1.118089 3.346919 2.185431 2.842712 2.833292 4.421496 5.124274 2.969911 3.811468 4.264828 4.449692 3.188270 4.517088 5.033393 2.545498 3.736466 1.786459 0.000000 6.430356 5.282491 3.447099 4.707134 5.932861 4.932996 2.173208 3.918545 1.107287 3.492338 5.285203 2.195914 6.070676 4.992834 6.278302 6.926609 6.563224 6.810095 6.251720 4.510974 6.009228 2.478267 2.485819 4.960989 4.155981 0.000000 5.093399 5.662622 2.764086 4.108305 4.987926 4.343882 2.173792 3.339679 1.107813 2.807009 5.138002 2.180070 4.741076 3.991717 6.155778 7.125840 7.020718 5.942650 5.366293 4.299303 5.443697 3.091755 2.473543 4.152947 4.036727 1.787963 0.000000 5.208962 6.245377 2.770015 4.101952 4.292258 5.069587 3.345721 2.172729 2.808451 1.107811 5.061799 2.179533 3.988327 4.916064 5.573595 6.720906 7.122912 5.397076 4.157167 5.474954 5.997781 4.035587 4.163533 2.468906 3.094482 3.833406 2.641276 0.000000 6.576243 6.265644 3.449073 4.691115 4.948592 5.959997 3.918129 2.172931 3.492233 1.107410 5.155100 2.195751 5.095662 6.199936 5.298902 6.216314 6.735199 6.007783 4.476454 6.262370 6.816885 4.146323 4.962553 2.488885 2.482218 4.353049 3.833047 1.787531 0.000000 7.085049 6.672762 3.956929 5.469912 6.217836 6.242239 3.510498 3.510222 2.194506 2.194306 6.101031 1.106365 6.173577 6.218453 6.701714 7.492724 7.559966 7.279871 6.156219 6.207386 7.297905 3.840004 4.336307 4.335479 3.850403 2.564357 2.503953 2.501704 2.564803 0.000000 7.140184 5.330554 3.399518 4.746596 5.710309 5.680286 2.832042 2.834922 2.179956 2.180153 4.958407 1.109752 6.109040 6.094390 5.434463 6.001788 6.004058 6.681517 5.569333 5.521565 6.654971 2.653984 3.825971 3.830902 2.668166 2.499182 3.093322 3.092952 2.498410 1.782106 0.000000 2.464410 5.740497 2.616774 2.830081 2.188978 3.441025 3.885849 3.013250 4.328463 3.544383 4.221937 4.593666 1.102016 3.021092 4.872902 6.286439 6.778590 3.096814 2.561804 4.339297 4.028547 4.762039 4.165958 2.624408 4.045860 5.377740 3.915593 2.981358 4.273249 5.229272 5.378114 0.000000 2.423457 6.370051 3.989897 3.555437 2.188331 4.064400 5.376000 4.287797 6.049051 5.078084 4.703617 6.269645 1.103247 3.781090 5.075819 6.504120 7.186504 2.538117 2.467412 5.141968 4.183069 6.119909 5.562881 3.560530 5.140155 7.087129 5.693444 4.596745 5.618415 6.949582 6.949711 1.802672 0.000000 2.423466 5.138988 4.022449 3.559353 4.065104 2.187772 4.199523 5.456374 5.060402 6.178444 4.722180 6.311750 3.779805 1.103182 5.998615 7.023594 6.785745 4.177312 5.141152 2.477834 2.525684 4.993525 3.393084 5.702841 6.124572 5.528316 4.654848 5.905671 7.229637 7.022929 6.932158 4.045873 4.651497 0.000000 2.462952 4.960854 2.669020 2.858092 3.469835 2.196257 2.895115 4.017384 3.485365 4.493250 4.260384 4.640058 3.032484 1.101902 5.497317 6.642672 6.549193 4.051160 4.366396 2.574574 3.098657 3.905398 2.378497 4.367987 4.827310 4.130995 2.972001 4.157898 5.564027 5.295538 5.379178 2.827356 4.052319 1.799703 0.000000 5.612793 3.697377 3.727686 2.974819 2.791467 4.306195 4.785508 3.417146 5.957052 4.888232 2.184951 5.821104 4.221284 5.462968 1.092759 2.227546 3.384912 2.909885 2.157991 4.819816 4.309728 4.612167 5.334071 2.999867 3.082111 6.782072 6.436388 5.414459 5.094511 6.846920 5.727452 4.592996 4.568123 6.377392 5.777441 0.000000 7.850903 3.691020 5.543547 4.847417 5.198382 5.881376 6.067183 5.265420 7.298700 6.622280 3.412995 7.154297 6.708496 7.313665 2.239404 1.092867 2.181566 5.119844 4.759138 5.971396 5.770923 5.425638 6.555041 5.219771 4.458890 7.840557 8.050169 7.414689 6.721349 8.200361 6.674460 7.059200 7.144210 8.057803 7.658262 2.629214 0.000000 8.202792 2.510468 5.749821 5.109830 6.089354 5.599453 5.658318 5.968345 6.966226 7.224871 3.640718 7.227184 7.543766 7.112772 3.422017 2.239306 1.088577 6.015840 6.085008 5.197085 5.544827 4.795932 5.839392 6.354915 5.164820 7.167208 7.818381 8.063176 7.594372 8.279501 6.648079 7.839680 8.265277 7.596331 7.443458 4.399225 2.672931 0.000000 C14H21NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.28649999999988 AuxInfo=1/0/N:12,9,10,16,15,5,6,7,8,17,13,14,11,4,3,1,2/E:(2,3)(6,7)(8,9)(11,12)/CRV:4.3,5.3,10.3,13.3/rA:38SSNCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s7;s8;s2s4;s9s10;s1s5;s1s6;s11;s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4414247 0.3374886 0.2499550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 56363 LenC2= 10757 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.24D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1395.53318958233 -1395.58081663298 -0.047627050643 -1395.91025080571 -0.329434172736 -1395.90997759554 0.000273210178 -1395.93942445953 -0.029446863993 -1395.94016951038 -0.000745050850 -1395.94023643202 -0.000066921637 -1395.94025334597 -0.000016913954 -1395.94025630101 -0.000002955040 -1395.94005508724 0.000201213771 -1395.94005562021 -0.000000532968 -1395.94005543747 0.000000182739 -1395.94005576848 -0.000000331010 -1395.94005579189 -0.000000023414 -1395.94005579273 -0.000000000843 -1395.94005579288 -0.000000000142 -1395.94005579288 -0.000000000008 -1395.94005579 17 1.390573869068e+03 -6.382778438923e+03 2.046986731469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790182. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.19D+02 8.34D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 7.86D+01 2.69D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.56D-01 6.53D-02. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.54D-04 1.57D-03. 62 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.83D-08 1.10D-05. 8 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.03D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 5.77D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 9.52D-15 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.350 1.383 159.240 -1.765 -2.386 175.362 366.355 -2.522 243.228 0.627 -7.185 367.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3277.400S 2017-11-20T17:33:10.000+01:00 -88.11323 -88.06005 -13.99238 -9.95728 -9.93283 -9.92695 -9.91580 -9.91500 -9.91404 -9.91392 -9.91064 -9.90687 -9.90286 -9.90278 -9.89061 -9.89030 -9.89002 -7.71484 -7.66106 -5.73668 -5.73187 -5.72668 -5.68424 -5.68011 -5.66980 -0.84494 -0.79904 -0.75550 -0.71449 -0.69118 -0.68308 -0.67306 -0.66724 -0.63968 -0.58396 -0.56860 -0.54946 -0.54767 -0.50551 -0.50227 -0.49433 -0.47704 -0.45916 -0.43590 -0.41648 -0.40634 -0.39725 -0.38945 -0.38545 -0.37514 -0.37303 -0.36641 -0.36289 -0.35173 -0.34737 -0.33308 -0.33222 -0.32740 -0.32249 -0.31651 -0.30765 -0.30183 -0.30016 -0.28191 -0.27838 -0.27194 -0.26002 -0.25543 -0.22475 -0.20822 -0.17726 -0.16573 -0.04983 0.00071 0.01695 0.02172 0.03379 0.04245 0.07651 0.08851 0.09221 0.10054 0.10289 0.11278 0.11592 0.11745 0.12871 0.13019 0.13600 0.13953 0.14474 0.14610 0.14990 0.15713 0.15963 0.16644 0.17279 0.18317 0.18471 0.19830 0.20093 0.20163 0.20622 0.20815 0.21785 0.21987 0.22123 0.23658 0.24073 0.24398 0.25437 0.26462 0.26695 0.28194 0.28570 0.29416 0.29953 0.30364 0.30400 0.30992 0.31279 0.32275 0.32931 0.33676 0.35114 0.36358 0.36734 0.37519 0.37577 0.38291 0.38882 0.40123 0.40616 0.42350 0.43454 0.43965 0.44378 0.44927 0.46359 0.46478 0.47232 0.47855 0.49670 0.50420 0.50734 0.51308 0.53899 0.54620 0.55424 0.56461 0.58097 0.60693 0.61360 0.62262 0.63230 0.64349 0.66046 0.67462 0.69008 0.74514 0.75899 0.77304 0.79256 0.80586 0.84970 0.86517 0.87940 0.89417 0.90108 0.91926 0.93073 0.94972 0.95697 0.98877 0.98993 1.00988 1.01880 1.03909 1.04328 1.07591 1.09236 1.10406 1.10903 1.12335 1.13757 1.15362 1.16328 1.17009 1.17168 1.20023 1.21777 1.23796 1.24139 1.25586 1.28112 1.29392 1.30760 1.39535 1.40132 1.43558 1.44707 1.49240 1.60187 5.13117 5.14020 5.16129 5.17654 5.24352 5.29375 7.42294 7.47451 22.37323 22.47512 22.51621 22.56586 22.57969 22.60351 22.61096 22.62400 22.64190 22.68229 22.68494 22.69556 22.71323 22.74459 31.58538 191.66532 191.73758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.178900 0.209061 -0.152703 0.429873 -0.451560 -0.469967 -0.385169 -0.364518 -0.398439 -0.401735 -0.109001 -0.402979 -0.726291 -0.724914 -0.289124 -0.163298 -0.514716 0.247961 0.199032 0.218285 0.252886 0.203990 0.215005 0.203447 0.204178 0.193517 0.201372 0.200532 0.192179 0.215185 0.192360 0.279656 0.245467 0.248311 0.278722 0.241466 0.241673 0.261355 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 S S N C C C C C C C C C C C C C C 0.178900 0.209061 -0.152703 0.429873 -0.004567 0.001205 0.033827 0.043107 -0.003550 -0.009024 -0.109001 0.004565 -0.201167 -0.197880 -0.047659 0.078375 -0.253360 0.00000 -7.42393732e-01 7.24401879e-01 3.17980241e-01 2.09349670e+02 1.38291790e+00 1.59239734e+02 -1.76500797e+00 -2.38559968e+00 1.75362043e+02 -23.8666 -15.3109 -8.9086 0.0001 0.0011 0.0018 10.1208 50.6419 60.0359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0678 50.5376 59.7474 70.3889 133.5391 135.4378 144.1581 209.8244 216.2895 235.0052 250.1591 286.9144 300.4896 314.4910 358.4681 390.8915 398.2016 417.0204 444.4236 469.5748 479.7089 502.3027 543.9424 592.7215 601.5325 615.2523 642.1078 649.9676 685.5988 690.1936 758.8806 784.5322 798.9654 804.1116 826.5324 845.1074 845.8005 861.0744 904.1112 906.5171 932.6175 936.0192 940.9491 954.8700 1001.5427 1025.3723 1032.6714 1053.8772 1060.9619 1071.1874 1073.3245 1077.9694 1114.0527 1118.0952 1129.2069 1145.6411 1149.3697 1150.2015 1205.1841 1211.0837 1224.2852 1243.7621 1249.9226 1261.5805 1270.6275 1286.0613 1292.7807 1317.3702 1318.8921 1327.0432 1334.5076 1340.5437 1347.6026 1348.8292 1352.2264 1371.7960 1423.0558 1432.0800 1450.7174 1452.1027 1461.5616 1466.0936 1468.3221 1472.8020 1475.2768 1485.8237 1534.0352 2874.7857 2880.3669 2970.0938 2980.9357 2981.6149 2985.4899 3002.1115 3027.9765 3029.5721 3034.1781 3040.4244 3046.8501 3050.3974 3055.7684 3062.5028 3071.0466 3101.2741 3102.5000 3164.6972 3182.4126 3235.1338 4.9662 4.0744 3.3411 6.0480 3.9408 3.9024 2.7901 2.3216 2.5643 5.7647 3.9813 3.9291 2.4867 2.2027 2.8096 2.1445 3.0822 3.8590 2.9176 2.1430 2.9029 2.3119 2.5548 3.6434 7.7595 4.3395 4.1538 3.0678 6.2838 1.1808 3.3431 1.6262 3.0109 1.4846 1.6306 2.1716 2.5555 1.7953 1.3772 2.2434 2.2873 1.8126 2.4701 1.3270 2.7305 2.1912 2.3289 2.0967 1.8953 1.9605 1.9070 1.3245 1.8049 2.6120 2.3549 1.9163 1.3245 1.2227 1.3799 1.3116 1.4270 1.3337 1.9878 1.2625 1.1690 1.1938 1.2979 1.2967 1.3167 1.8828 1.3836 1.4457 1.4660 1.4621 1.4572 1.3337 1.0890 1.0905 1.0848 1.0866 1.0875 1.0904 1.0957 6.0879 1.1110 1.0937 5.1658 1.0713 1.0700 1.0620 1.0605 1.0620 1.0630 1.0601 1.0593 1.0600 1.0965 1.1023 1.0952 1.1018 1.0946 1.0925 1.0875 1.1071 1.1066 1.0892 1.0968 1.1003 0.0010 0.0061 0.0070 0.0177 0.0414 0.0422 0.0342 0.0602 0.0707 0.1876 0.1468 0.1906 0.1323 0.1284 0.2127 0.1931 0.2880 0.3954 0.3395 0.2784 0.3936 0.3437 0.4454 0.7541 1.6543 0.9678 1.0091 0.7636 1.7403 0.3314 1.1343 0.5897 1.1324 0.5656 0.6563 0.9138 1.0771 0.7843 0.6632 1.0862 1.1721 0.9357 1.2885 0.7129 1.6137 1.3574 1.4633 1.3720 1.2570 1.3254 1.2944 0.9068 1.3198 1.9239 1.7692 1.4819 1.0309 0.9531 1.1809 1.1335 1.2602 1.2156 1.8297 1.1839 1.1120 1.1633 1.2780 1.3259 1.3494 1.9536 1.4518 1.5307 1.5686 1.5673 1.5699 1.4787 1.2993 1.3177 1.3452 1.3499 1.3687 1.3809 1.3918 7.7805 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