Gaussian 09 GINC-KIMIK2068 CBGUSER 000220813 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,12,11,8,6,10,7,4,9,3,5,2,1/CRV:6.3,9.3/rA:36NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s4;s3;s6;s2;s7s9;s8;s11;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10621.inp" -scrdir="/scratch/" chk=000220813.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 000220813 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 5 23 3 9 14 7 15 16 5 6 17 18 19 20 8 21 22 10 24 25 11 26 27 10 28 29 12 30 31 13 32 33 34 35 36 1.4879 1.4959 1.0261 1.5609 1.5245 1.1175 1.5461 1.1031 1.1004 1.5376 1.5335 1.1093 1.1065 1.1127 1.1111 1.5348 1.1075 1.1071 1.5088 1.104 1.1041 1.5344 1.107 1.1074 1.3372 1.0748 1.0777 1.5353 1.107 1.1069 1.5271 1.1077 1.1076 1.0957 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 9 2 2 2 7 7 15 5 5 5 6 6 17 1 1 1 4 4 19 4 4 4 8 8 21 3 3 3 10 10 24 6 6 6 11 11 26 2 2 10 7 7 9 8 8 8 12 12 30 11 11 11 13 13 32 12 12 12 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 23 23 3 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 4 19 20 19 20 20 8 21 22 21 22 22 10 24 25 24 25 25 11 26 27 26 27 27 10 28 28 9 29 29 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 113.0718 109.9884 110.0131 109.3389 114.604 108.5607 104.2085 110.0597 109.9758 106.2628 111.4097 110.2748 111.4863 111.5127 105.977 111.0743 109.3752 110.2939 110.2357 110.0972 105.623 109.0196 107.8979 113.0809 109.8565 110.1575 106.7573 111.3142 109.8937 110.031 109.7614 109.8296 105.8666 105.0294 111.6574 111.4763 111.1547 111.1473 106.4762 111.4321 109.8991 109.8162 109.8923 109.8838 105.7616 112.0083 120.2829 127.7087 112.4888 119.9871 127.5239 111.4747 109.9607 109.987 109.764 109.7762 105.7176 111.718 109.8503 109.8645 109.7038 109.7106 105.8232 111.1812 111.618 111.6055 107.424 107.4109 107.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 23 23 23 2 2 2 23 23 23 1 1 1 9 9 9 14 14 14 1 1 3 3 14 14 2 2 2 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 3 3 24 24 25 25 6 6 6 26 26 26 27 27 27 2 2 28 28 8 8 8 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 9 14 3 9 14 4 19 20 4 19 20 7 15 16 7 15 16 7 15 16 10 28 10 28 10 28 10 24 25 10 24 25 10 24 25 1 19 20 1 19 20 1 19 20 8 21 22 8 21 22 8 21 22 11 26 27 11 26 27 11 26 27 9 29 9 29 9 29 12 30 31 12 30 31 12 30 31 7 29 7 29 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 170.5053 -72.9552 50.4194 -66.0748 50.4647 173.8393 179.5756 -61.1578 56.6798 56.1694 175.436 -66.7264 123.4159 1.8012 -115.5875 0.4578 -121.1569 121.4544 -117.4219 120.9633 3.5746 -119.8452 60.2643 -0.3954 179.7142 117.5421 -62.3483 -0.3762 -120.9514 120.0915 121.1897 0.6145 -118.3426 -120.5735 118.8513 -0.1058 176.3437 58.3028 -59.0271 54.4432 -63.5978 179.0724 -61.3046 -179.3455 63.3246 179.9568 -58.2301 57.9633 -58.6454 63.1677 179.3611 57.4912 179.3043 -64.5024 -179.9613 -57.8997 58.045 58.1488 -179.7896 -63.8449 -57.8511 64.2105 -179.8448 0.144 -179.9671 121.0506 -59.0605 -120.5409 59.348 -179.9624 -57.9922 58.0338 57.972 179.9422 -64.0318 -58.0077 63.9625 179.9885 0.1641 -179.7146 -179.9555 0.1658 179.9597 57.9784 -58.0406 57.8759 -64.1054 179.8757 -57.9149 -179.8961 64.0849 -179.978 60.0885 -60.0695 -57.9125 -177.846 61.996 57.9338 -61.9997 177.8423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 6554 LenP2D= 21143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.66D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00166 0.00223 0.00300 0.00308 0.00343 0.00380 0.00410 0.00501 0.00981 0.01186 0.01684 0.01824 0.03321 0.03407 0.03416 0.03440 0.03472 0.03527 0.03759 0.04222 0.04736 0.04768 0.04774 0.04778 0.04804 0.04840 0.05197 0.05261 0.05477 0.05492 0.05564 0.05780 0.06350 0.07216 0.08065 0.08165 0.08365 0.08394 0.08409 0.08428 0.08446 0.08938 0.10300 0.11783 0.12178 0.12251 0.12262 0.12279 0.12295 0.12593 0.13476 0.14021 0.15963 0.16001 0.16009 0.16077 0.20297 0.21059 0.21597 0.21861 0.21906 0.21920 0.22011 0.22298 0.24013 0.26846 0.27275 0.28493 0.28721 0.28978 0.29009 0.29099 0.29541 0.29769 0.30987 0.31786 0.32289 0.32390 0.32582 0.32830 0.32846 0.32860 0.32874 0.32887 0.32914 0.32921 0.32931 0.32964 0.33027 0.33238 0.33287 0.33507 0.33686 0.34113 0.34140 0.34421 0.36031 0.36443 0.40345 0.47496 0.55236 RFO step: Lambda=-3.41027446D-08. 1 2 3 0.00254723 0.00000367 0.00000000 0.00000243 0.00000036 0.00000036 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 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 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 2.80420 2.79757 1.94936 2.95544 2.90119 2.09873 2.94874 2.09047 2.08389 2.91344 2.91956 2.09254 2.10001 2.09549 2.11619 2.92047 2.09817 2.09832 2.88127 2.09154 2.09611 2.92028 2.09835 2.09779 2.56703 2.07092 2.07124 2.92136 2.09829 2.09836 2.91787 2.09622 2.09634 2.08950 2.09117 2.09112 2.02827 1.93233 1.94426 1.94486 2.02881 1.85089 1.79384 1.93202 1.91440 1.86010 1.88752 1.95254 1.91979 1.97319 1.86951 1.97369 1.89317 1.90686 1.92366 1.90430 1.85858 1.93660 1.87886 1.98038 1.90829 1.89959 1.85748 1.97351 1.90819 1.91169 1.90577 1.90638 1.85450 1.80280 1.96812 1.94573 1.96506 1.92583 1.85823 1.97911 1.90681 1.90605 1.90638 1.90758 1.85372 1.95697 2.13454 2.19161 1.95227 2.14122 2.18930 1.97740 1.90845 1.90855 1.90592 1.90575 1.85369 1.97277 1.90459 1.90472 1.91222 1.91161 1.85415 1.94713 1.93679 1.93724 1.88125 1.88118 1.87743 2.95288 -1.28326 0.84924 -1.08957 0.95747 3.08998 -3.05551 -0.96806 1.08258 0.99278 3.08023 -1.15232 2.48155 0.41805 -1.63671 0.29679 -1.76671 2.46172 -1.74633 2.47335 0.41859 -2.30111 0.85179 -0.17225 2.98065 1.88336 -1.24692 -0.31360 -2.43968 1.75425 1.72858 -0.39751 -2.48676 -2.46570 1.69140 -0.39786 -3.13555 1.07788 -0.94447 1.00827 -1.06150 -3.08385 -1.01107 -3.08083 1.18001 -3.13143 -1.00424 1.02127 -1.00913 1.11806 -3.13962 1.02584 -3.13015 -1.10465 -3.13724 -1.00645 1.01418 1.01740 -3.13500 -1.11437 -1.00377 1.12701 -3.13554 0.21768 -2.95246 2.34583 -0.82432 -1.86395 1.24909 -3.13654 -1.00634 1.01658 1.01562 -3.13736 -1.11445 -1.00562 1.12458 -3.13569 -0.02888 -3.14097 3.10096 -0.01113 -3.13824 1.01260 -1.00658 1.01333 -1.11902 -3.13820 -1.00661 -3.13896 1.12505 3.13910 1.04098 -1.04574 -1.01601 -3.11413 1.08233 1.01131 -1.08681 3.10965 0.00008 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00003 -0.00006 0.00002 -0.00002 -0.00007 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00022 -0.00009 -0.00012 0.00000 -0.00011 0.00002 0.00000 0.00005 0.00005 0.00004 -0.00007 -0.00003 -0.00008 0.00000 0.00013 -0.00004 0.00008 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00005 -0.00004 0.00005 -0.00009 0.00006 0.00003 -0.00001 -0.00002 0.00006 -0.00008 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00003 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0.00000 0.00001 -0.00042 -0.00059 -0.00043 -0.00051 -0.00068 -0.00051 0.00025 0.00022 0.00015 0.00039 0.00036 0.00029 -0.00031 -0.00041 -0.00044 -0.00002 -0.00012 -0.00015 -0.00036 -0.00045 -0.00049 0.00038 0.00052 0.00022 0.00036 0.00039 0.00053 -0.00017 -0.00022 -0.00025 -0.00011 -0.00016 -0.00019 -0.00007 -0.00012 -0.00015 -0.00033 -0.00032 -0.00027 -0.00030 -0.00029 -0.00024 -0.00031 -0.00031 -0.00026 0.00017 0.00021 0.00023 0.00019 0.00023 0.00025 0.00013 0.00017 0.00019 0.00029 0.00028 0.00027 0.00030 0.00029 0.00028 0.00027 0.00026 0.00025 0.00032 0.00016 0.00043 0.00026 0.00038 0.00022 -0.00056 -0.00057 -0.00052 -0.00055 -0.00056 -0.00050 -0.00054 -0.00055 -0.00050 -0.00035 -0.00019 -0.00050 -0.00033 0.00016 0.00014 0.00013 0.00015 0.00014 0.00013 0.00014 0.00012 0.00011 0.00010 0.00013 0.00011 0.00013 0.00016 0.00014 0.00016 0.00019 0.00017 0.00029 0.00008 0.00004 -0.00007 0.00002 -0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 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-0.00009 -0.00013 -0.00015 -0.00013 -0.00017 -0.00020 0.00002 -0.00002 -0.00005 -0.00095 -0.00103 -0.00102 -0.00092 -0.00100 -0.00100 -0.00102 -0.00109 -0.00109 -0.00135 -0.00121 -0.00119 -0.00127 -0.00113 -0.00111 -0.00132 -0.00118 -0.00116 0.00038 0.00029 0.00030 0.00034 0.00025 0.00025 0.00030 0.00021 0.00021 0.00031 0.00028 0.00042 0.00040 0.00040 0.00038 -0.00154 -0.00151 -0.00144 -0.00141 -0.00138 -0.00131 -0.00142 -0.00139 -0.00132 -0.00042 -0.00040 -0.00031 -0.00028 0.00020 0.00017 0.00014 0.00016 0.00012 0.00010 0.00013 0.00010 0.00007 0.00021 0.00025 0.00022 0.00028 0.00031 0.00029 0.00031 0.00034 0.00032 2.80449 2.79764 1.94940 2.95537 2.90121 2.09867 2.94869 2.09047 2.08387 2.91344 2.91960 2.09255 2.10000 2.09548 2.11620 2.92047 2.09815 2.09832 2.88131 2.09149 2.09614 2.92027 2.09836 2.09778 2.56704 2.07090 2.07121 2.92137 2.09826 2.09836 2.91787 2.09622 2.09633 2.08948 2.09116 2.09111 2.02802 1.93214 1.94417 1.94483 2.02846 1.85087 1.79384 1.93211 1.91473 1.86012 1.88747 1.95249 1.91980 1.97311 1.86967 1.97364 1.89329 1.90688 1.92360 1.90427 1.85858 1.93665 1.87889 1.98032 1.90829 1.89954 1.85750 1.97347 1.90817 1.91171 1.90592 1.90626 1.85452 1.80281 1.96821 1.94565 1.96504 1.92580 1.85824 1.97915 1.90671 1.90612 1.90635 1.90758 1.85374 1.95701 2.13456 2.19156 1.95219 2.14133 2.18927 1.97735 1.90850 1.90855 1.90594 1.90570 1.85372 1.97277 1.90464 1.90464 1.91222 1.91160 1.85418 1.94711 1.93677 1.93726 1.88124 1.88118 1.87745 2.95249 -1.28391 0.84877 -1.09049 0.95630 3.08898 -3.05712 -0.96961 1.08104 0.99175 3.07926 -1.15328 2.48098 0.41749 -1.63740 0.29666 -1.76684 2.46146 -1.74689 2.47280 0.41792 -2.30054 0.85226 -0.17190 2.98089 1.88396 -1.24643 -0.31368 -2.43981 1.75410 1.72845 -0.39768 -2.48696 -2.46569 1.69138 -0.39791 -3.13649 1.07685 -0.94550 1.00734 -1.06250 -3.08485 -1.01208 -3.08192 1.17892 -3.13278 -1.00545 1.02007 -1.01040 1.11693 -3.14073 1.02452 -3.13133 -1.10581 -3.13685 -1.00616 1.01448 1.01774 -3.13475 -1.11412 -1.00347 1.12722 -3.13533 0.21799 -2.95218 2.34625 -0.82393 -1.86355 1.24946 -3.13808 -1.00784 1.01514 1.01421 -3.13873 -1.11576 -1.00704 1.12320 -3.13701 -0.02930 -3.14137 3.10065 -0.01142 -3.13804 1.01277 -1.00643 1.01348 -1.11890 -3.13810 -1.00648 -3.13886 1.12513 3.13932 1.04123 -1.04552 -1.01573 -3.11382 1.08262 1.01162 -1.08647 3.10997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000009 0.009474 0.002547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.662074e-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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 5 23 3 9 14 7 15 16 5 6 17 18 19 20 8 21 22 10 24 25 11 26 27 10 28 29 12 30 31 13 32 33 34 35 36 1.4839 1.4804 1.0316 1.564 1.5352 1.1106 1.5604 1.1062 1.1027 1.5417 1.545 1.1073 1.1113 1.1089 1.1198 1.5454 1.1103 1.1104 1.5247 1.1068 1.1092 1.5453 1.1104 1.1101 1.3584 1.0959 1.0961 1.5459 1.1104 1.1104 1.5441 1.1093 1.1093 1.1057 1.1066 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 1 1 3 3 9 2 2 2 7 7 15 5 5 5 6 6 17 1 1 1 4 4 19 4 4 4 8 8 21 3 3 3 10 10 24 6 6 6 11 11 26 2 2 10 7 7 9 8 8 8 12 12 30 11 11 11 13 13 32 12 12 12 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 23 23 3 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 4 19 20 19 20 20 8 21 22 21 22 22 10 24 25 24 25 25 11 26 27 26 27 27 10 28 28 9 29 29 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 116.2112 110.7143 111.3982 111.432 116.2422 106.0481 102.7792 110.6965 109.6873 106.5757 108.1468 111.8725 109.9959 113.0553 107.1152 113.0844 108.4704 109.2551 110.2175 109.1086 106.4885 110.9588 107.6505 113.4673 109.3368 108.8384 106.4258 113.0738 109.3315 109.5318 109.1927 109.2274 106.255 103.2926 112.765 111.4821 112.5896 110.3418 106.4688 113.3948 109.2522 109.2089 109.2276 109.296 106.2104 112.1262 122.3003 125.57 111.8569 122.6829 125.4378 113.2964 109.3462 109.352 109.201 109.1913 106.2087 113.0312 109.1248 109.1323 109.5624 109.5272 106.2348 111.5624 110.9698 110.9956 107.7874 107.7835 107.5691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 23 23 23 2 2 2 23 23 23 1 1 1 9 9 9 14 14 14 1 1 3 3 14 14 2 2 2 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 3 3 24 24 25 25 6 6 6 26 26 26 27 27 27 2 2 28 28 8 8 8 30 30 30 31 31 31 11 11 11 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 2 2 2 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 9 14 3 9 14 4 19 20 4 19 20 7 15 16 7 15 16 7 15 16 10 28 10 28 10 28 10 24 25 10 24 25 10 24 25 1 19 20 1 19 20 1 19 20 8 21 22 8 21 22 8 21 22 11 26 27 11 26 27 11 26 27 9 29 9 29 9 29 12 30 31 12 30 31 12 30 31 7 29 7 29 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 169.1877 -73.5255 48.6581 -62.4278 54.859 177.0426 -175.0678 -55.4656 62.0272 56.882 176.4843 -66.0229 142.1826 23.9527 -93.7766 17.0051 -101.2248 141.0459 -100.0575 141.7127 23.9833 -131.8441 48.8041 -9.8693 170.7789 107.9087 -71.4431 -17.9677 -139.7834 100.511 99.0403 -22.7754 -142.481 -141.2744 96.9099 -22.7957 -179.6535 61.7578 -54.1144 57.7694 -60.8192 -176.6914 -57.9298 -176.5185 67.6093 -179.4175 -57.5385 58.5142 -57.8188 64.0603 -179.887 58.7765 -179.3445 -63.2917 -179.7504 -57.6656 58.1083 58.2927 -179.6225 -63.8486 -57.5118 64.573 -179.6531 12.4724 -169.1637 134.4059 -47.2302 -106.7964 71.5674 -179.7108 -57.6588 58.2455 58.1907 -179.7574 -63.853 -57.618 64.434 -179.6617 -1.6545 -179.9643 177.6719 -0.6379 -179.8077 58.0176 -57.6726 58.0594 -64.1153 -179.8055 -57.6744 -179.8491 64.4608 179.8574 59.6439 -59.9165 -58.2132 -178.4267 62.013 57.9438 -62.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15948 0.83081 0.84504 0.77932 0.89913 1.13703 0.97918 0.09247 0.33399 0.22316 1.17440 0.81411 0.73523 0.57303 0.82630 0.89057 0.86634 0.00863 0.13538 0.10758 1.17429 0.81420 0.72538 0.62614 0.86034 0.89895 0.90357 0.11276 0.17726 0.21467 1.17428 0.81419 0.72416 0.61444 0.86260 0.92104 0.87974 0.06953 0.19150 0.14721 1.17435 0.81420 0.73129 0.62805 0.82057 0.93343 0.86788 0.04033 0.24113 0.13628 1.17428 0.81422 0.72385 0.60986 0.86687 0.91544 0.88039 0.05296 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4.649875 3.249040 5.705244 2.390014 7.093375 0.000000 3.591102 2.402763 2.419428 5.864070 4.525593 7.009067 1.524703 8.351628 1.358415 0.000000 6.419666 7.669852 8.918371 3.963132 5.158418 2.583230 10.091674 1.545347 8.244225 9.550789 0.000000 7.650509 8.982938 10.132746 5.160303 6.503681 3.966202 11.360737 2.582165 9.612991 10.886539 1.545915 0.000000 8.979950 10.246250 11.475888 6.503732 7.735572 5.160389 12.662619 3.961269 10.798265 12.104269 2.577160 1.544071 0.000000 2.084856 1.110598 2.215195 4.061590 2.647173 5.102894 3.102660 6.493483 2.176974 3.057388 7.645262 9.012371 10.201765 0.000000 2.522905 2.178846 1.106229 4.832762 4.000454 6.322205 2.199804 7.347174 3.002214 3.001313 8.791860 9.897157 11.306945 3.032067 0.000000 3.078434 2.224185 1.102746 5.388568 4.342557 6.747159 2.235768 7.894715 3.320877 3.327075 9.249356 10.439403 11.780605 2.405790 1.777022 0.000000 2.707768 4.085683 4.982895 1.107322 2.164443 2.189866 6.371502 2.818737 5.160283 6.286584 4.264837 5.290090 6.697328 4.211263 4.764464 5.189905 0.000000 2.722908 4.150773 5.130160 1.111277 2.177581 2.178516 6.265103 2.810463 4.769686 5.881180 4.249951 5.280808 6.682718 4.614518 4.776956 5.679448 1.777530 0.000000 2.101605 2.721221 4.097833 2.176860 1.108887 2.833885 5.214989 4.261971 3.599408 4.870108 5.307985 6.705321 7.846180 2.376145 4.440706 4.333644 2.496520 3.092598 0.000000 2.183121 2.865355 4.344820 2.178515 1.119838 2.769989 5.144874 4.223816 3.039454 4.374774 5.240673 6.656714 7.778757 3.054311 4.538249 4.975011 3.087086 2.555151 1.784923 0.000000 4.172401 5.208224 6.536756 2.180683 2.801676 1.110303 7.707064 2.179307 5.912938 7.243150 2.814016 4.253824 5.280164 4.982179 6.642136 6.776587 2.548109 3.095471 2.606092 3.073231 0.000000 4.177222 5.255072 6.642501 2.183337 2.812501 1.110385 7.612694 2.179818 5.572585 6.889807 2.808488 4.253412 5.275054 5.324954 6.642291 7.151096 3.103947 2.531466 3.184630 2.543575 1.776490 0.000000 1.031556 2.085427 2.758195 2.698865 2.090467 4.147033 3.814399 5.175296 2.772457 3.625833 6.586087 7.721908 9.099728 2.962189 2.395408 3.510402 2.998420 2.491048 2.978965 2.545249 4.676510 4.361900 0.000000 4.408499 3.399013 2.235270 6.849138 5.740313 8.231596 1.106796 9.403156 3.235222 2.201403 10.769827 11.971109 13.319819 4.123749 2.401729 2.859949 6.980949 6.757918 6.112143 5.927166 8.519134 8.329359 4.269788 0.000000 4.485051 3.114193 2.221014 6.949666 5.626272 8.200012 1.109212 9.516175 3.044034 2.175056 10.782203 12.092187 13.358714 3.365950 3.057213 2.432397 7.062855 7.133426 5.681735 5.820373 8.259569 8.313966 4.742554 1.775225 0.000000 5.184414 6.590670 7.648392 2.803740 4.245574 2.180147 8.821039 1.110396 7.175719 8.366313 2.179741 2.812214 4.249855 6.852452 7.306251 8.091474 3.133103 2.577842 4.794645 4.435003 3.095112 2.537754 5.067821 9.335752 9.650667 0.000000 5.185455 6.557171 7.562158 2.806419 4.240989 2.179369 8.907217 1.110104 7.445612 8.662787 2.180412 2.808692 4.249953 6.592328 7.312846 7.768141 2.591585 3.139685 4.432778 4.759186 2.531460 3.094850 5.346890 9.510891 9.607963 1.775821 0.000000 2.952472 2.314302 3.472521 4.529773 3.154092 5.346925 3.448112 6.773205 1.095883 2.185899 7.788866 9.200103 10.294057 2.749529 3.969271 4.340350 5.238164 4.646559 3.541594 2.577927 5.571314 5.019298 3.136307 4.239510 4.043286 6.857768 7.272622 0.000000 4.576882 3.460661 3.469346 6.724310 5.400095 7.789280 2.308865 9.136415 2.184765 1.096052 10.279113 11.625436 12.800289 4.063230 3.965437 4.351275 7.237759 6.668581 5.779193 5.080176 8.058056 7.547169 4.514123 2.659939 2.754396 9.099730 9.530379 2.631418 0.000000 6.604928 7.751656 9.040382 4.253815 5.276080 2.811475 10.234158 2.181256 8.389068 9.724020 1.110365 2.179872 2.805058 7.566825 9.028248 9.274701 4.464428 4.787261 5.191074 5.405648 2.585431 3.127980 6.933986 10.993355 10.829412 3.096275 2.538982 7.942867 10.483563 0.000000 6.607035 7.783839 9.115536 4.254358 5.283817 2.816165 10.162702 2.181359 8.155069 9.465107 1.110402 2.179774 2.801895 7.798973 9.024843 9.549908 4.800071 4.440125 5.508095 5.127764 3.144756 2.584468 6.723261 10.845046 10.871193 2.534267 3.096726 7.570184 10.098178 1.776015 0.000000 7.725541 9.084161 10.134765 5.275340 6.676611 4.249818 11.455253 2.808942 9.872162 11.123698 2.178072 1.109273 2.182119 9.079278 9.869451 10.340527 5.170055 5.462017 6.810301 7.004872 4.439187 4.783823 7.835948 12.053332 12.160792 3.136222 2.578487 9.570002 11.934293 2.532168 3.093385 0.000000 7.724410 9.109045 10.198720 5.272908 6.680453 4.251171 11.388635 2.806383 9.672057 10.895843 2.178215 1.109335 2.181712 9.271331 9.862793 10.584779 5.458943 5.157222 7.052959 6.791172 4.785383 4.446786 7.646928 11.915134 12.195317 2.579383 3.125458 9.261515 11.595233 3.093562 2.534543 1.774592 0.000000 9.847267 11.160624 12.332630 7.357524 8.664963 6.100138 13.551621 4.780937 11.748785 13.035804 3.540738 2.204922 1.105715 11.150699 12.100994 12.624733 7.473649 7.461468 8.810349 8.752800 6.268778 6.265419 9.916532 14.167949 14.273226 4.938498 4.937799 11.274573 13.741617 3.821875 3.818361 2.531530 2.529323 0.000000 9.150723 10.369290 11.665565 6.720272 7.857517 5.318609 12.755917 4.282564 10.768536 12.074328 2.842965 2.198112 1.106598 10.356035 11.522785 12.053613 7.082833 6.837580 8.021813 7.742131 5.502799 5.198927 9.233548 13.415994 13.468167 4.470060 4.813063 10.168430 12.692976 3.166544 2.614461 3.108483 2.548666 1.787384 0.000000 9.154478 10.350380 11.612158 6.724799 7.857313 5.320503 12.818779 4.286388 10.952989 12.284786 2.845477 2.198421 1.106575 10.186680 11.531012 11.841144 6.863529 7.073930 7.811322 7.934708 5.206063 5.494986 9.394177 13.542422 13.439852 4.816456 4.476684 10.455318 13.008590 2.620688 3.165256 2.547858 3.108373 1.787321 1.785590 0.000000 3.9957968 0.1603045 0.1572107 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= 167 168 168 168 168 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 6503 LenP2D= 20916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.78D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 168 168 168 168 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.698304898416 -524.813861260030 -0.115556361614 -525.047451752503 -0.233590492473 -525.046567384242 0.000884368260 -525.049343956173 -0.002776571931 -525.049407015562 -0.000063059389 -525.049423519210 -0.000016503648 -525.049334615141 0.000088904069 -525.049334699563 -0.000000084422 -525.049334770327 -0.000000070765 -525.049334789859 -0.000000019532 -525.049334792629 -0.000000002770 -525.049334792887 -0.000000000259 -525.049334792935 -0.000000000048 -525.049334792929 0.000000000006 -525.049334793 15 5.224979904934e+02 -2.729419559657e+03 9.262368311595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.78346641e-02 3.06186559e-01 -9.88631348e-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 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008223598 -0.005816850 -0.018083181 -0.000548559 -0.006777686 0.006737521 -0.002126562 -0.003647450 -0.001965940 -0.002320935 -0.004131398 -0.006178715 -0.004771912 -0.006063071 0.013270810 0.000114369 0.000987549 0.005627884 -0.008495630 -0.002607763 0.004457340 0.000139281 -0.000442299 -0.006117171 0.011226003 -0.012944212 -0.000698730 -0.013860538 0.000943052 0.008065107 0.001105877 0.000232273 0.006067680 0.001027585 -0.000019445 -0.000499401 0.005739101 0.000563837 0.002277074 0.004238689 0.003638186 0.005252653 0.003759582 0.001044332 -0.001232066 -0.001533990 -0.001750821 -0.000513602 -0.001208334 -0.000298814 -0.002376487 -0.000524047 0.003325210 -0.000230100 -0.000419834 0.001765860 0.002327980 0.001277555 0.003499426 -0.001828076 0.000026506 -0.001786094 0.000214100 0.000142129 0.002095024 -0.000348268 -0.001332519 0.004153767 0.003935951 -0.002392450 0.002082906 0.001767989 -0.002923031 0.000199123 -0.000430304 -0.000152757 0.002159533 -0.000045913 0.000133296 -0.001849539 -0.000082718 0.005666098 0.009033643 -0.010017561 -0.003816552 0.012025207 -0.004774394 0.000173389 -0.002222209 -0.000022717 -0.000199791 0.002270863 -0.000199111 -0.000759118 -0.001266654 -0.000022828 -0.000927276 0.001177212 -0.000050261 0.006304800 0.000704777 0.003300282 -0.001050347 0.005563747 -0.003970573 0.000066327 -0.005841221 -0.003614255 0.018083181 0.004706268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -525.054805386956 -525.054884477080 -0.000079090124 -525.054884272407 0.000000204673 -525.054985767385 -0.000101494978 -525.054985839748 -0.000000072363 -525.054985851109 -0.000000011362 -525.054985877161 -0.000000026051 -525.054985880063 -0.000000002903 -525.054985880216 -0.000000000153 -525.054985880216 0.000000000000 -525.054985880 10 5.221038493823e+02 -2.711758040086e+03 9.176076121130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 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 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 -13.970157 -9.920677 -9.910021 -9.894293 -9.891909 -9.886690 -9.885456 -9.884893 -9.884867 -9.883568 -9.883111 -9.882459 -9.876697 -0.816099 -0.745608 -0.721366 -0.691969 -0.650898 -0.631691 -0.614383 -0.580446 -0.537217 -0.516822 -0.507565 -0.503050 -0.474225 -0.443060 -0.423477 -0.416456 -0.404166 -0.389174 -0.376709 -0.367965 -0.359497 -0.350608 -0.334028 -0.330324 -0.320984 -0.313801 -0.307865 -0.301832 -0.297272 -0.292805 -0.289648 -0.287406 -0.275735 -0.273569 -0.269036 -0.258754 -0.209582 -0.158920 -0.014874 0.084498 0.088706 0.091759 0.097277 0.102313 0.106341 0.119008 0.120899 0.123620 0.130370 0.141590 0.146488 0.149447 0.152358 0.156080 0.165879 0.166989 0.176336 0.178391 0.181822 0.184221 0.191240 0.194505 0.200806 0.204793 0.209432 0.222078 0.229185 0.229931 0.242327 0.248081 0.251124 0.258493 0.262343 0.272504 0.279157 0.281891 0.291611 0.298707 0.303202 0.304454 0.311111 0.318113 0.321267 0.329578 0.343365 0.348737 0.352610 0.361041 0.370114 0.374977 0.385614 0.395769 0.401176 0.421899 0.428820 0.439631 0.444933 0.451366 0.468182 0.480627 0.491850 0.503250 0.510827 0.513008 0.535931 0.553839 0.561849 0.572957 0.591177 0.629347 0.666110 0.700354 0.737191 0.814206 0.845061 0.854644 0.876488 0.896157 0.919900 0.944240 0.954530 0.964085 0.978227 0.987747 0.991971 1.008425 1.012330 1.031702 1.046660 1.057431 1.070211 1.086450 1.105396 1.121092 1.125221 1.150734 1.152945 1.166075 1.175924 1.185871 1.199126 1.200187 1.209730 1.235103 1.283951 1.350385 1.369449 1.403832 1.507878 1.617856 22.394882 22.496537 22.555124 22.574116 22.599745 22.619509 22.640362 22.663478 22.671898 22.684443 22.691886 22.717739 31.535819 22.048465 15.959761 15.958935 15.956902 15.958273 15.956062 15.957675 15.958326 15.958973 15.957543 15.958249 15.958232 15.957738 1.692933 1.445218 1.339358 1.380692 1.430102 1.500835 1.493143 1.501877 1.418150 1.284538 1.178168 1.372666 1.307495 1.023069 0.858189 1.077196 0.935546 1.082822 1.054246 1.069763 1.109684 1.198634 1.214108 1.178626 1.180643 1.192400 1.261456 1.234028 1.299605 1.201150 1.111778 1.225002 1.176444 1.066937 1.006697 1.539880 1.161139 1.702575 1.340962 1.151467 1.051296 0.960134 1.028697 1.125102 1.041917 1.102098 1.111011 1.231528 1.084387 1.026229 1.153989 1.232211 1.043386 1.224271 1.135311 1.306008 1.293968 1.210473 0.995235 1.168027 1.051933 1.281367 1.118219 1.250036 1.380132 1.306429 1.468018 1.437811 1.277127 1.614291 1.339501 1.567045 1.273559 1.431188 1.359653 1.264268 1.300517 1.631080 1.255809 1.177881 1.045352 1.264828 1.350633 1.395540 1.739670 1.627651 1.510102 1.680874 1.429732 1.586483 1.743742 1.584816 1.854884 2.263801 1.715946 1.692822 1.996154 2.251555 2.220770 2.460585 2.595732 2.369192 2.228798 1.823398 2.106430 2.032637 1.877353 1.649137 1.825248 1.852742 2.749287 2.347460 2.264087 2.666314 3.022169 2.459399 2.852347 3.035766 2.896035 2.987178 2.997593 3.126875 2.923789 2.461050 3.072417 3.076463 3.076675 2.918853 2.679472 2.667712 2.621866 2.574051 2.612144 2.638281 2.659188 2.612073 2.558909 2.594306 2.628817 2.576775 2.620021 2.606586 2.729032 2.764797 2.656443 2.910163 2.751090 2.759489 2.879510 3.515617 57.405033 57.414362 57.408884 57.412662 57.408967 57.412114 57.400384 57.382499 57.375784 57.377759 57.371096 57.389097 80.072444 5.221038493823D+02 PT2654S Tue Dec 5 10:28:54 2017 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.279608 -0.131556 -0.507560 -0.398687 -0.387498 -0.378819 -0.451934 -0.376965 -0.243585 -0.248975 -0.359638 -0.359563 -0.709784 0.221243 0.235502 0.222982 0.217629 0.185587 0.205616 0.184252 0.194190 0.192209 0.237383 0.217092 0.219120 0.193524 0.195948 0.251605 0.238696 0.192131 0.191379 0.197324 0.196507 0.218048 0.212929 0.213276 0.00000 -9.88669 -9.88546 -9.88489 -9.88487 -9.88357 -9.88311 -9.88246 -9.87670 -0.81610 -0.74561 -0.72137 -0.69197 -0.65090 -0.63169 -0.61438 -0.58045 -0.53722 -0.51682 -0.50757 -0.50305 -0.47423 -0.44306 -0.42348 -0.41646 -0.40417 -0.38917 -0.37671 -0.36797 -0.35950 -0.35061 -0.33403 -0.33032 -0.32098 -0.31380 -0.30787 -0.30183 -0.29727 -0.29280 -0.28965 -0.28741 -0.27574 -0.27357 -0.26904 -0.25875 -0.20958 -0.15892 -0.01487 0.08450 0.08871 0.09176 0.09728 0.10231 0.10634 0.11901 0.12090 0.12362 0.13037 0.14159 0.14649 0.14945 0.15236 0.15608 0.16588 0.16699 0.17634 0.17839 0.18182 0.18422 0.19124 0.19450 0.20081 0.20479 0.20943 0.22208 0.22918 0.22993 0.24233 0.24808 0.25112 0.25849 0.26234 0.27250 0.27916 0.28189 0.29161 0.29871 0.30320 0.30445 0.31111 0.31811 0.32127 0.32958 0.34336 0.34874 0.35261 0.36104 0.37011 0.37498 0.38561 0.39577 0.40118 0.42190 0.42882 0.43963 0.44493 0.45137 0.46818 0.48063 0.49185 0.50325 0.51083 0.51301 0.53593 0.55384 0.56185 0.57296 0.59118 0.62935 0.66611 0.70035 0.73719 0.81421 0.84506 0.85464 0.87649 0.89616 0.91990 0.94424 0.95453 0.96408 0.97823 0.98775 0.99197 1.00842 1.01233 1.03170 1.04666 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15939 0.83093 0.83675 0.76440 0.90117 1.14209 0.99308 0.09155 0.33679 0.23614 1.17440 0.81413 0.73566 0.56442 0.82264 0.89180 0.86761 0.00297 0.12658 0.10903 1.17433 0.81420 0.72636 0.63198 0.83908 0.91587 0.89356 0.08779 0.22632 0.18273 1.17430 0.81419 0.72411 0.61775 0.85596 0.92152 0.87828 0.06298 0.19551 0.14620 1.17434 0.81423 0.73115 0.62167 0.82026 0.93514 0.86814 0.03745 0.24266 0.13268 1.17431 0.81424 0.72340 0.61708 0.85889 0.91485 0.87851 0.05301 0.19095 0.14266 1.17430 0.81429 0.72785 0.62833 0.89261 0.87525 0.89416 0.14042 0.12633 0.17293 1.17431 0.81422 0.72408 0.61757 0.85898 0.91457 0.87759 0.04517 0.19927 0.14175 1.17449 0.81415 0.75830 0.48654 0.91191 0.84991 0.81450 0.07808 0.13114 0.21823 1.17451 0.81417 0.75781 0.50610 0.91229 0.85317 0.80141 0.07416 0.16309 0.17910 1.17432 0.81424 0.72488 0.61181 0.85894 0.91324 0.87695 0.04093 0.19756 0.13995 1.17431 0.81428 0.72459 0.60664 0.85310 0.91597 0.87959 0.04831 0.19687 0.14220 1.17427 0.81436 0.72498 0.68411 0.88399 0.91516 0.89925 0.16890 0.23253 0.19879 0.51695 0.26429 0.51378 0.26916 0.51602 0.26005 0.51210 0.27204 0.51330 0.30701 0.51612 0.27843 0.51456 0.30929 0.51340 0.29851 0.51356 0.29916 0.50575 0.25865 0.51349 0.27197 0.51082 0.27261 0.51356 0.29883 0.51350 0.29567 0.51465 0.24673 0.51450 0.25823 0.51346 0.29880 0.51350 0.29961 0.51415 0.29038 0.51417 0.29132 0.51140 0.27352 0.51094 0.27961 0.51093 0.27927 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292290 -0.109236 -0.492220 -0.390812 -0.377726 -0.367887 -0.446470 -0.367500 -0.237250 -0.235812 -0.352817 -0.355865 -0.696343 0.218757 0.217053 0.223930 0.215860 0.179695 0.205448 0.176148 0.188091 0.187279 0.235592 0.214542 0.216576 0.187609 0.190831 0.238614 0.227267 0.187743 0.186894 0.195463 0.194508 0.215082 0.209442 0.209804 0.00000 -2.62568157e-02 2.44725301e-01 -9.95101706e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0667 0.6220 -0.2529 0.6748 -80.6627 -82.5460 -83.9345 -0.7881 -0.3503 1.4037 1.7184 -0.1649 -1.5534 -0.7881 -0.3503 1.4037 -91.9343 19.7992 13.4219 -16.3389 5.1156 13.8358 -15.8839 10.1391 -1.6907 0.0453 -8837.8646 -276.6829 -325.4299 -133.7720 2.7579 -105.7744 40.1742 -23.7515 45.3892 -1498.4459 -1559.0561 -92.5843 11.3619 9.8165 -47.4102 0 -525.0549859 6.788E-9 1.701E-5 1.2775622,-0.1226133,-1.1549489,-0.5859589,-0.2604131,1.0435836 C01 [X(C12H23N1)] -0.0262568 0.2447253 -0.0995102 @ 0.000059120 0.000017002 0.000054555 -0.000091884 -0.000039325 -0.000054514 0.000003567 -0.000006832 -0.000001680 -0.000009303 0.000008696 0.000007730 0.000001471 0.000004245 -0.000007721 0.000006896 -0.000007086 -0.000015217 0.000011959 0.000012815 0.000035253 0.000003813 0.000000688 0.000006096 0.000027744 0.000027779 0.000002313 -0.000026987 0.000025432 -0.000019895 -0.000006024 -0.000005702 -0.000010352 0.000002674 0.000002106 0.000009332 0.000002083 -0.000007076 -0.000001810 0.000004798 -0.000002371 0.000020196 -0.000002527 0.000018698 -0.000003672 -0.000004899 0.000014384 -0.000007706 0.000006433 0.000003200 0.000011049 0.000004399 -0.000003859 -0.000003323 0.000004263 -0.000001820 0.000002307 -0.000002100 -0.000002832 -0.000004474 -0.000007665 0.000001795 0.000007997 0.000008000 -0.000008852 -0.000001630 -0.000006736 0.000006633 -0.000012021 0.000006903 -0.000001316 -0.000026914 -0.000001229 -0.000010861 -0.000009985 -0.000002287 0.000000297 -0.000000085 -0.000000411 0.000005395 -0.000001798 -0.000019044 -0.000023162 -0.000003735 0.000025758 -0.000007177 0.000008609 0.000003532 0.000000484 0.000013143 0.000002912 -0.000010041 -0.000002445 0.000003418 0.000003762 0.000004829 -0.000004654 -0.000000466 -0.000007501 -0.000008466 -0.000003566 -0.000005283 0.000003255 -0.000015077 0.000007320 0.000001220 0.000004012 0.000011033 158.13509999999997 AuxInfo=1/0/N:13,12,11,8,6,10,7,4,9,3,5,2,1/CRV:6.3,9.3/rA:36NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s4;s3;s6;s2;s7s9;s8;s11;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220813 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,12,11,8,6,10,7,4,9,3,5,2,1/CRV:6.3,9.3/rA:36NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s4;s3;s6;s2;s7s9;s8;s11;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11507.inp" -scrdir="/scratch/" chk=000220813-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 000220813 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000257 0.000052 0.073879 0.028857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.745273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.9916015639 176 404 176 51 51 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 36 36 36 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,11,8,6,10,7,4,9,3,5,2,1/CRV:6.3,9.3/rA:36NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s4;s3;s6;s2;s7s9;s8;s11;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483920 0.000000 2.518725 1.563952 0.000000 2.490248 3.858253 4.985840 0.000000 1.480408 2.516784 3.875820 1.541727 0.000000 3.876495 5.088199 6.371122 1.544963 2.575203 0.000000 3.730666 2.504638 1.560406 6.208065 4.965735 7.519327 0.000000 5.068377 6.410975 7.555244 2.578147 3.956855 1.545446 8.781150 0.000000 2.563917 1.535246 2.421802 4.649876 3.249040 5.705244 2.390013 7.093375 0.000000 3.591101 2.402763 2.419428 5.864070 4.525592 7.009067 1.524702 8.351628 1.358415 0.000000 6.419667 7.669852 8.918371 3.963132 5.158418 2.583231 10.091675 1.545347 8.244225 9.550789 0.000000 7.650509 8.982938 10.132746 5.160303 6.503682 3.966202 11.360737 2.582165 9.612991 10.886539 1.545915 0.000000 8.979950 10.246250 11.475887 6.503732 7.735572 5.160389 12.662619 3.961269 10.798265 12.104269 2.577160 1.544071 0.000000 2.084856 1.110598 2.215195 4.061589 2.647173 5.102893 3.102660 6.493482 2.176975 3.057388 7.645262 9.012371 10.201765 0.000000 2.522905 2.178847 1.106228 4.832762 4.000454 6.322204 2.199805 7.347174 3.002214 3.001312 8.791860 9.897157 11.306945 3.032067 0.000000 3.078434 2.224185 1.102746 5.388568 4.342557 6.747159 2.235768 7.894715 3.320877 3.327074 9.249356 10.439403 11.780605 2.405789 1.777022 0.000000 2.707767 4.085683 4.982895 1.107322 2.164442 2.189866 6.371502 2.818737 5.160283 6.286583 4.264837 5.290090 6.697328 4.211262 4.764464 5.189905 0.000000 2.722908 4.150773 5.130159 1.111277 2.177580 2.178515 6.265103 2.810463 4.769686 5.881179 4.249951 5.280809 6.682719 4.614517 4.776956 5.679447 1.777529 0.000000 2.101604 2.721220 4.097832 2.176860 1.108886 2.833885 5.214988 4.261971 3.599408 4.870107 5.307985 6.705321 7.846180 2.376144 4.440706 4.333644 2.496520 3.092597 0.000000 2.183121 2.865355 4.344820 2.178515 1.119838 2.769988 5.144874 4.223816 3.039454 4.374774 5.240673 6.656714 7.778757 3.054311 4.538249 4.975011 3.087085 2.555150 1.784923 0.000000 4.172401 5.208224 6.536756 2.180683 2.801676 1.110303 7.707065 2.179306 5.912939 7.243150 2.814015 4.253824 5.280163 4.982179 6.642136 6.776588 2.548109 3.095471 2.606093 3.073231 0.000000 4.177222 5.255072 6.642501 2.183337 2.812501 1.110386 7.612694 2.179818 5.572585 6.889807 2.808488 4.253412 5.275054 5.324954 6.642291 7.151096 3.103948 2.531466 3.184630 2.543575 1.776491 0.000000 1.031557 2.085427 2.758195 2.698865 2.090467 4.147033 3.814399 5.175296 2.772458 3.625833 6.586087 7.721908 9.099728 2.962189 2.395407 3.510402 2.998420 2.491048 2.978964 2.545249 4.676510 4.361900 0.000000 4.408498 3.399013 2.235271 6.849138 5.740312 8.231596 1.106796 9.403156 3.235222 2.201402 10.769827 11.971109 13.319819 4.123749 2.401729 2.859949 6.980949 6.757917 6.112142 5.927166 8.519134 8.329359 4.269788 0.000000 4.485051 3.114193 2.221014 6.949666 5.626272 8.200012 1.109212 9.516175 3.044034 2.175056 10.782203 12.092187 13.358714 3.365951 3.057213 2.432397 7.062855 7.133426 5.681735 5.820373 8.259569 8.313966 4.742554 1.775225 0.000000 5.184414 6.590669 7.648391 2.803740 4.245574 2.180147 8.821040 1.110397 7.175719 8.366312 2.179742 2.812214 4.249855 6.852451 7.306251 8.091474 3.133102 2.577842 4.794645 4.435002 3.095112 2.537755 5.067820 9.335751 9.650667 0.000000 5.185454 6.557171 7.562157 2.806419 4.240988 2.179368 8.907217 1.110103 7.445611 8.662786 2.180412 2.808693 4.249953 6.592327 7.312845 7.768140 2.591584 3.139685 4.432777 4.759185 2.531459 3.094850 5.346890 9.510890 9.607963 1.775820 0.000000 2.952472 2.314302 3.472521 4.529773 3.154093 5.346925 3.448112 6.773205 1.095883 2.185898 7.788866 9.200103 10.294057 2.749529 3.969270 4.340350 5.238164 4.646558 3.541594 2.577928 5.571315 5.019298 3.136307 4.239510 4.043286 6.857768 7.272622 0.000000 4.576882 3.460661 3.469346 6.724310 5.400095 7.789280 2.308865 9.136415 2.184765 1.096053 10.279113 11.625436 12.800289 4.063231 3.965437 4.351274 7.237759 6.668581 5.779193 5.080176 8.058057 7.547168 4.514123 2.659938 2.754396 9.099730 9.530378 2.631418 0.000000 6.604928 7.751655 9.040382 4.253815 5.276080 2.811475 10.234158 2.181256 8.389068 9.724019 1.110365 2.179871 2.805058 7.566824 9.028248 9.274701 4.464427 4.787261 5.191074 5.405647 2.585430 3.127981 6.933986 10.993355 10.829412 3.096275 2.538981 7.942867 10.483563 0.000000 6.607035 7.783839 9.115535 4.254357 5.283817 2.816165 10.162702 2.181359 8.155069 9.465106 1.110402 2.179773 2.801895 7.798973 9.024843 9.549908 4.800070 4.440125 5.508095 5.127764 3.144756 2.584468 6.723261 10.845046 10.871193 2.534267 3.096725 7.570185 10.098178 1.776015 0.000000 7.725541 9.084162 10.134765 5.275341 6.676612 4.249819 11.455254 2.808942 9.872162 11.123698 2.178073 1.109273 2.182119 9.079278 9.869452 10.340528 5.170055 5.462018 6.810301 7.004873 4.439186 4.783824 7.835948 12.053332 12.160793 3.136222 2.578487 9.570002 11.934293 2.532168 3.093384 0.000000 7.724410 9.109046 10.198720 5.272909 6.680453 4.251171 11.388636 2.806383 9.672058 10.895843 2.178215 1.109336 2.181712 9.271330 9.862793 10.584779 5.458943 5.157223 7.052960 6.791172 4.785382 4.446786 7.646928 11.915134 12.195317 2.579384 3.125458 9.261515 11.595233 3.093562 2.534543 1.774592 0.000000 9.847268 11.160625 12.332630 7.357524 8.664963 6.100138 13.551622 4.780937 11.748785 13.035804 3.540739 2.204922 1.105716 11.150699 12.100994 12.624734 7.473650 7.461468 8.810350 8.752800 6.268777 6.265420 9.916532 14.167949 14.273227 4.938498 4.937799 11.274573 13.741617 3.821875 3.818361 2.531530 2.529323 0.000000 9.150723 10.369290 11.665565 6.720272 7.857517 5.318608 12.755917 4.282563 10.768536 12.074328 2.842965 2.198111 1.106597 10.356034 11.522785 12.053613 7.082833 6.837580 8.021813 7.742130 5.502798 5.198927 9.233548 13.415993 13.468167 4.470059 4.813062 10.168430 12.692976 3.166544 2.614461 3.108482 2.548666 1.787384 0.000000 9.154478 10.350380 11.612158 6.724799 7.857313 5.320503 12.818779 4.286388 10.952989 12.284785 2.845477 2.198421 1.106575 10.186680 11.531012 11.841144 6.863529 7.073931 7.811323 7.934708 5.206063 5.494986 9.394177 13.542422 13.439852 4.816456 4.476685 10.455318 13.008590 2.620688 3.165255 2.547858 3.108373 1.787321 1.785590 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,11,8,6,10,7,4,9,3,5,2,1/CRV:6.3,9.3/rA:36NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s4;s3;s6;s2;s7s9;s8;s11;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9957968 0.1603045 0.1572107 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= 7750 NPrTT= 38017 LenC2= 6503 LenP2D= 20916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.78D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.720154611984 -524.830193147672 -0.110038535689 -525.052940743616 -0.222747595943 -525.052077048072 0.000863695544 -525.054696886887 -0.002619838815 -525.054760428265 -0.000063541378 -525.054779681050 -0.000019252785 -525.054991214894 -0.000211533843 -525.054991303895 -0.000000089001 -525.054991345172 -0.000000041277 -525.054991362304 -0.000000017132 -525.054991363681 -0.000000001377 -525.054991363785 -0.000000000104 -525.054991363804 -0.000000000020 -525.054991363806 -0.000000000002 -525.054991364 15 5.221038231571e+02 -2.711758092138e+03 9.176076760531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 402653184 MDV= 281225547 LenX= 281225547 LenY= 281194130 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096684. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.80D+02 7.25D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 6.22D+01 3.89D+00. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 1.31D-01 5.45D-02. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 1.79D-05 3.70D-04. 40 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 8.34D-10 2.22D-06. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 1.33D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.544 -1.158 117.283 -5.062 -0.788 106.506 248.005 -1.925 193.781 -13.100 -2.406 185.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1338.700S Tue Dec 5 10:34:36 2017 -13.97017 -9.92068 -9.91002 -9.89427 -9.89191 -9.88667 -9.88546 -9.88490 -9.88487 -9.88357 -9.88311 -9.88246 -9.87670 -0.81610 -0.74561 -0.72137 -0.69197 -0.65090 -0.63169 -0.61438 -0.58045 -0.53722 -0.51682 -0.50757 -0.50305 -0.47422 -0.44306 -0.42348 -0.41646 -0.40417 -0.38918 -0.37671 -0.36797 -0.35950 -0.35061 -0.33403 -0.33032 -0.32098 -0.31380 -0.30786 -0.30183 -0.29727 -0.29280 -0.28965 -0.28741 -0.27574 -0.27357 -0.26904 -0.25875 -0.20957 -0.15892 -0.01486 0.08449 0.08871 0.09176 0.09727 0.10231 0.10634 0.11901 0.12090 0.12362 0.13037 0.14159 0.14648 0.14945 0.15235 0.15607 0.16588 0.16699 0.17633 0.17839 0.18182 0.18422 0.19124 0.19451 0.20080 0.20479 0.20943 0.22207 0.22918 0.22993 0.24233 0.24808 0.25112 0.25849 0.26234 0.27250 0.27916 0.28189 0.29162 0.29871 0.30320 0.30445 0.31112 0.31811 0.32128 0.32958 0.34337 0.34874 0.35261 0.36104 0.37012 0.37498 0.38562 0.39578 0.40118 0.42189 0.42882 0.43962 0.44494 0.45136 0.46818 0.48063 0.49185 0.50324 0.51083 0.51300 0.53593 0.55384 0.56185 0.57294 0.59117 0.62936 0.66611 0.70035 0.73720 0.81420 0.84505 0.85463 0.87649 0.89616 0.91990 0.94423 0.95452 0.96408 0.97822 0.98775 0.99197 1.00842 1.01233 1.03171 1.04665 1.05743 1.07021 1.08645 1.10540 1.12109 1.12522 1.15074 1.15295 1.16608 1.17592 1.18587 1.19913 1.20019 1.20973 1.23511 1.28395 1.35038 1.36946 1.40383 1.50787 1.61786 22.39490 22.49654 22.55512 22.57412 22.59975 22.61951 22.64036 22.66348 22.67189 22.68444 22.69188 22.71776 31.53581 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292308 -0.109371 -0.492329 -0.390808 -0.377742 -0.367899 -0.446414 -0.367538 -0.237190 -0.235781 -0.352836 -0.355845 -0.696398 0.218799 0.217100 0.223954 0.215866 0.179692 0.205458 0.176169 0.188097 0.187295 0.235603 0.214518 0.216571 0.187616 0.190850 0.238607 0.227267 0.187747 0.186912 0.195467 0.194503 0.215091 0.209458 0.209820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.056705 0.109428 -0.051276 0.004751 0.003884 0.007493 -0.015326 0.010928 0.001417 -0.008515 0.021823 0.034125 -0.062030 0.00000 1.95427226e-02 2.29903590e-01 -1.31156057e-01 1.88543794e+02 -1.15770773e+00 1.17282568e+02 -5.06224775e+00 -7.87879930e-01 1.06506421e+02 -14.5734 -3.7699 -0.0006 0.0005 0.0008 7.1946 22.7729 28.4161 41.9642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5682 28.2952 41.9391 56.6006 79.3253 84.0740 104.5806 127.6333 132.6540 155.5386 191.6710 227.2970 228.8197 276.8693 339.5005 380.0195 443.2966 482.1734 526.3254 618.2791 677.5745 720.8786 732.4531 733.1627 758.7844 766.6431 827.5125 828.9472 880.0422 889.1048 914.1253 916.8847 945.8055 972.6248 992.9151 996.8440 1000.7831 1024.3666 1048.6022 1065.2346 1070.7830 1080.3039 1082.4982 1095.7947 1121.6151 1135.1262 1139.2572 1176.0561 1192.5453 1195.5005 1222.6057 1231.0764 1257.5951 1261.2373 1271.8584 1273.3770 1277.9562 1286.4319 1288.3496 1291.1542 1302.7009 1323.6001 1339.9111 1350.6198 1355.3127 1375.5886 1387.9585 1447.7890 1461.0732 1461.7801 1462.7144 1466.9648 1473.3251 1473.5991 1476.4856 1481.3121 1487.7398 1492.9684 1624.4245 2852.0297 2950.4064 2950.7883 2955.6279 2958.5793 2961.3485 2967.8270 2970.6703 2972.4092 2984.8670 2991.6987 2995.5590 3005.4927 3012.7877 3025.3591 3030.7068 3044.2127 3067.1650 3069.3961 3081.0989 3126.2393 3161.3701 3411.0149 3.6412 1.7852 3.4560 3.2405 2.0217 1.9562 3.0157 1.7805 2.4676 2.4919 4.0847 1.3529 2.0618 2.3536 2.8750 3.8108 3.0146 3.1966 1.8723 2.8165 1.3601 1.0638 1.3442 1.3194 2.9261 1.1834 1.5702 1.2208 2.0166 1.8714 1.2681 2.5687 1.3084 2.1395 2.8094 1.2543 2.7311 2.6875 3.0724 1.8743 2.0998 2.0092 2.1410 1.2686 2.4195 1.5198 2.8017 1.9608 1.6120 1.2989 1.2961 1.3564 1.3437 1.3318 1.2398 1.2734 1.0576 1.5030 1.0849 1.1355 1.2738 1.3908 1.5921 1.5389 1.6781 1.4694 1.2175 1.1922 1.0930 1.0767 1.0707 1.0715 1.0871 1.0833 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