Gaussian 09 GINC-KIMIK2064 CBGUSER 000295067 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23797.inp" -scrdir="/scratch/" chk=000295067.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 000295067 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 11 20 7 11 21 5 6 9 14 10 15 12 13 17 9 10 16 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2201 1.4475 1.4244 1.0219 1.4975 1.4196 1.0171 1.4151 1.4134 1.4011 1.4908 1.3996 1.4958 1.5332 1.5314 1.1266 1.4011 1.4016 1.4949 1.0878 1.0871 1.0959 1.0939 1.0981 1.0978 1.0962 1.0948 1.0951 1.1088 1.0988 1.0992 1.098 1.1002 1.0988 1.0973 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 11 7 7 11 2 2 5 4 4 9 4 4 10 3 3 3 12 12 13 9 9 10 5 5 8 6 6 8 1 1 2 7 7 7 22 22 23 7 7 7 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 11 20 20 11 21 21 5 6 6 9 14 14 10 15 15 12 13 17 13 17 17 10 16 16 8 18 18 8 19 19 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.5177 113.3829 117.9686 117.8625 114.7911 119.3273 119.4326 120.0832 120.4373 118.9037 121.1888 119.904 119.3643 121.0327 119.6028 111.0621 107.9966 107.1572 111.5627 109.1704 109.7866 119.7247 119.8003 120.4721 120.9614 119.3899 119.6477 120.5853 119.6355 119.7759 123.8246 122.0378 114.1341 110.9833 112.6602 110.9469 107.3043 106.9787 107.7094 111.1834 110.6412 112.6064 107.362 107.4893 107.319 113.2071 109.6164 111.7031 107.5326 107.8753 106.6113 112.1283 111.6092 111.5717 106.6891 106.3278 108.2175 111.6494 112.8074 110.6791 107.1185 107.1749 107.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 20 4 4 20 20 11 11 11 21 21 21 7 7 21 21 2 2 6 6 2 2 5 5 4 4 14 14 4 4 4 9 9 9 4 4 15 15 4 4 4 10 10 10 3 3 3 13 13 13 17 17 17 3 3 3 12 12 12 17 17 17 10 10 16 16 9 9 16 16 9 9 9 10 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 11 11 11 11 7 7 7 7 7 7 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 16 16 5 6 5 6 1 3 1 3 12 13 17 12 13 17 1 2 1 2 9 14 9 14 10 15 10 15 8 18 8 18 28 29 30 28 29 30 8 19 8 19 31 32 33 31 32 33 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 18 5 18 6 19 6 19 34 35 36 34 35 36 73.3354 -109.1468 -140.3631 37.1547 -17.5735 163.0841 -162.3617 18.2959 -83.9029 153.4683 35.2519 64.7938 -57.8349 -176.0513 -12.5363 166.8192 -159.7829 19.5727 176.1482 -4.5327 -1.3606 177.9585 -175.61 4.2363 1.8826 -178.2711 0.1843 179.8207 -179.1437 0.4926 172.2992 -67.6496 50.2874 -8.3884 111.6628 -130.4003 -1.2302 179.4373 178.9212 -0.4113 169.0474 -71.3143 49.8966 -11.1066 108.5317 -130.2574 179.4451 -60.2008 60.6483 -60.0123 60.3417 -178.8091 61.5044 -178.1415 -57.2924 -54.7546 -173.962 65.9426 -177.0765 63.7161 -56.3793 61.7647 -57.4427 -177.5381 0.461 -179.1744 179.8429 0.2075 0.0695 179.4011 -179.3081 0.0235 48.2072 168.9019 -71.0939 -132.4156 -11.7209 108.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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= 9316 NPrTT= 46756 LenC2= 8379 LenP2D= 27074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00328 0.00343 0.00399 0.00554 0.00831 0.00855 0.01091 0.01205 0.01412 0.01506 0.01511 0.01558 0.01715 0.01917 0.02026 0.02075 0.02078 0.02083 0.02954 0.03849 0.04634 0.05468 0.05517 0.05576 0.05627 0.05639 0.05972 0.07061 0.07154 0.07227 0.07237 0.07265 0.07381 0.14817 0.15676 0.15758 0.15925 0.15977 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16033 0.16036 0.16040 0.16144 0.16993 0.18000 0.21820 0.22479 0.23422 0.23553 0.24820 0.24953 0.24996 0.25080 0.25370 0.25563 0.28946 0.29360 0.31365 0.31805 0.32576 0.32853 0.33176 0.33450 0.33649 0.33681 0.33772 0.33817 0.33838 0.33875 0.33909 0.33976 0.34007 0.34126 0.34193 0.34252 0.34336 0.34651 0.35019 0.35134 0.35407 0.38444 0.40129 0.41125 0.42772 0.43436 0.44050 0.44686 0.44923 0.45375 0.47922 0.49643 0.78637 RFO step: Lambda=-1.24790349D-07. 1 2 3 0.00174584 0.00000238 0.00000000 0.00000187 0.00000065 0.00000065 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.39491 2.71210 2.66830 1.93268 2.79619 2.64120 1.93180 2.69470 2.69471 2.67428 2.86185 2.67239 2.87178 2.92531 2.91377 2.08806 2.67557 2.67391 2.87141 2.07462 2.07371 2.08965 2.09176 2.08518 2.08696 2.08691 2.09429 2.08544 2.08875 2.09094 2.08414 2.09807 2.09072 2.08957 2.08610 2.09240 2.18623 2.02408 2.03408 2.11298 2.05034 2.09192 2.11478 2.06040 2.10678 2.06228 2.12632 2.09442 2.07651 2.10608 2.10057 1.94448 1.91142 1.84439 1.95837 1.88648 1.91495 2.05850 2.10887 2.11580 2.13760 2.06542 2.08004 2.12427 2.07459 2.08420 2.16430 2.14431 1.97447 1.93104 1.93722 1.91893 1.88669 1.88989 1.89895 1.93837 1.92446 1.94043 1.89158 1.89288 1.87417 1.93585 1.92987 1.94090 1.90104 1.89305 1.86099 1.93304 1.96318 1.94320 1.86388 1.88472 1.87186 1.94568 1.94685 1.94056 1.88302 1.86809 1.87601 0.99932 -2.19490 -2.44945 0.63952 0.06866 -3.08799 -2.76419 0.36234 -1.46855 2.63772 0.57620 1.42086 -0.75606 -2.81758 0.00097 -3.12576 -2.88250 0.27395 3.11321 -0.00875 0.02564 -3.09633 -3.09691 0.05185 -0.00769 3.14106 -0.01982 3.13880 3.10252 -0.02204 2.85033 -1.32193 0.74208 -0.27129 1.83964 -2.37954 -0.01742 3.14140 3.11704 -0.00733 3.01203 -1.18690 0.91467 -0.12231 1.96195 -2.21966 3.07488 -1.11376 0.98817 -1.05795 1.03660 3.13853 1.05584 -3.13279 -1.03086 -1.00507 -3.10217 1.10436 3.10928 1.01218 -1.06447 1.01194 -1.08515 3.12138 -0.00414 3.12029 3.13167 -0.02709 0.02319 -3.13572 -3.11260 0.01168 0.82504 2.93133 -1.25799 -2.32253 -0.21624 1.87762 0.00010 -0.00001 -0.00008 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00012 -0.00003 0.00009 0.00004 0.00009 0.00005 0.00003 -0.00003 -0.00013 -0.00013 0.00003 -0.00015 -0.00013 0.00004 -0.00001 0.00023 -0.00019 -0.00013 -0.00007 -0.00008 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-0.00003 -0.00009 -0.00010 0.00201 0.00202 0.00195 0.00208 0.00210 0.00203 -0.00008 -0.00025 -0.00008 -0.00032 -0.00049 -0.00032 -0.00029 -0.00046 -0.00029 -0.00001 -0.00010 -0.00005 0.00009 -0.00001 0.00005 0.00005 -0.00004 0.00001 -0.00022 -0.00017 -0.00020 -0.00015 0.00024 0.00025 0.00023 0.00024 -0.00123 -0.00118 -0.00121 -0.00122 -0.00116 -0.00119 0.00012 -0.00004 -0.00020 -0.00004 -0.00006 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00002 0.00004 0.00005 0.00003 0.00003 -0.00010 0.00004 0.00008 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00002 0.00005 0.00005 0.00006 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 0.00003 0.00005 -0.00006 0.00007 0.00006 -0.00002 -0.00012 -0.00012 0.00004 -0.00006 0.00004 0.00003 -0.00003 0.00001 -0.00003 -0.00006 0.00009 0.00006 0.00009 -0.00016 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00007 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00010 0.00012 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00005 -0.00008 0.00004 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-0.00206 -0.00223 -0.00206 0.00009 -0.00003 -0.00019 -0.00031 0.00349 0.00361 0.00342 0.00377 0.00389 0.00370 -0.00022 -0.00042 -0.00021 -0.00030 -0.00050 -0.00029 -0.00024 -0.00044 -0.00023 -0.00011 -0.00024 -0.00023 -0.00016 -0.00029 -0.00028 -0.00017 -0.00030 -0.00029 -0.00008 -0.00015 -0.00023 -0.00030 0.00012 0.00024 0.00027 0.00039 -0.00311 -0.00300 -0.00310 -0.00326 -0.00316 -0.00325 2.39515 2.71203 2.66819 1.93267 2.79622 2.64124 1.93184 2.69469 2.69454 2.67416 2.86190 2.67228 2.87170 2.92538 2.91378 2.08819 2.67542 2.67386 2.87137 2.07457 2.07365 2.08955 2.09168 2.08507 2.08685 2.08682 2.09418 2.08538 2.08872 2.09078 2.08406 2.09793 2.09067 2.08947 2.08602 2.09232 2.18599 2.02432 2.03387 2.11281 2.05017 2.09140 2.11472 2.06044 2.10684 2.06231 2.12633 2.09438 2.07643 2.10609 2.10063 1.94458 1.91129 1.84437 1.95839 1.88646 1.91500 2.05861 2.10891 2.11565 2.13748 2.06555 2.08004 2.12427 2.07460 2.08420 2.16421 2.14423 1.97463 1.93090 1.93721 1.91882 1.88661 1.89001 1.89918 1.93825 1.92443 1.94041 1.89176 1.89286 1.87419 1.93577 1.92964 1.94075 1.90107 1.89317 1.86133 1.93304 1.96310 1.94304 1.86402 1.88486 1.87185 1.94565 1.94680 1.94037 1.88315 1.86820 1.87607 0.99908 -2.19451 -2.45054 0.63905 0.06870 -3.08842 -2.76336 0.36271 -1.46727 2.63899 0.57749 1.41832 -0.75860 -2.82010 -0.00011 -3.12637 -2.87973 0.27719 3.11422 -0.00797 0.02601 -3.09618 -3.09786 0.05117 -0.00802 3.14101 -0.01997 3.13872 3.10259 -0.02191 2.84849 -1.32394 0.74024 -0.27335 1.83741 -2.38159 -0.01733 3.14137 3.11685 -0.00764 3.01551 -1.18329 0.91809 -0.11854 1.96584 -2.21595 3.07465 -1.11418 0.98796 -1.05825 1.03610 3.13824 1.05560 -3.13324 -1.03109 -1.00518 -3.10241 1.10413 3.10912 1.01190 -1.06475 1.01177 -1.08546 3.12108 -0.00422 3.12014 3.13144 -0.02739 0.02330 -3.13549 -3.11233 0.01206 0.82193 2.92833 -1.26109 -2.32579 -0.21939 1.87437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.009032 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.631453e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 11 20 7 11 21 5 6 9 14 10 15 12 13 17 9 10 16 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2673 1.4352 1.412 1.0227 1.4797 1.3977 1.0223 1.426 1.426 1.4152 1.5144 1.4142 1.5197 1.548 1.5419 1.105 1.4158 1.415 1.5195 1.0978 1.0974 1.1058 1.1069 1.1034 1.1044 1.1043 1.1082 1.1036 1.1053 1.1065 1.1029 1.1102 1.1064 1.1058 1.1039 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 11 7 7 11 2 2 5 4 4 9 4 4 10 3 3 3 12 12 13 9 9 10 5 5 8 6 6 8 1 1 2 7 7 7 22 22 23 7 7 7 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 11 20 20 11 21 21 5 6 6 9 14 14 10 15 15 12 13 17 13 17 17 10 16 16 8 18 18 8 19 19 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 125.2615 115.9713 116.5444 121.065 117.4759 119.8579 121.168 118.0524 120.7099 118.1597 121.8293 120.0014 118.9754 120.6697 120.3537 111.4107 109.5165 105.6758 112.2063 108.0876 109.7186 117.9433 120.8292 121.2266 122.4757 118.3396 119.1776 121.7116 118.8651 119.4161 124.0054 122.8599 113.1288 110.6406 110.9947 109.9467 108.0992 108.2828 108.8016 111.0605 110.2634 111.1785 108.3796 108.4541 107.3822 110.9162 110.5732 111.2056 108.9216 108.4636 106.627 110.7549 112.4817 111.3374 106.7924 107.9864 107.2497 111.4792 111.5464 111.1861 107.889 107.0336 107.4877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 20 20 4 4 20 20 11 11 11 21 21 21 7 7 21 21 2 2 6 6 2 2 5 5 4 4 14 14 4 4 4 9 9 9 4 4 15 15 4 4 4 10 10 10 3 3 3 13 13 13 17 17 17 3 3 3 12 12 12 17 17 17 10 10 16 16 9 9 16 16 9 9 9 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 11 11 11 11 7 7 7 7 7 7 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 16 5 6 5 6 1 3 1 3 12 13 17 12 13 17 1 2 1 2 9 14 9 14 10 15 10 15 8 18 8 18 28 29 30 28 29 30 8 19 8 19 31 32 33 31 32 33 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 18 5 18 6 19 6 19 34 35 36 34 35 57.2567 -125.7586 -140.3429 36.6418 3.934 -176.9288 -158.3766 20.7607 -84.1415 151.1302 33.0139 81.4092 -43.319 -161.4353 0.0558 -179.0928 -165.1553 15.6962 178.3741 -0.5015 1.4693 -177.4064 -177.4398 2.9705 -0.4407 179.9697 -1.1354 179.8403 177.7615 -1.2628 163.3117 -75.7411 42.5178 -15.5436 105.4036 -136.3375 -0.9979 179.989 178.5931 -0.42 172.5764 -68.0044 52.407 -7.0076 112.4116 -127.177 176.1774 -63.8137 56.6181 -60.6161 59.3928 179.8246 60.4953 -179.4958 -59.0639 -57.5865 -177.7412 63.2753 178.1485 57.9938 -60.9897 57.98 -62.1747 178.8417 -0.2371 178.7793 179.4315 -1.5521 1.3285 -179.6637 -178.3388 0.669 47.2713 167.953 -72.0777 -133.071 -12.3894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335030 0.000000 2.311213 2.387036 0.000000 2.848460 1.447493 3.711519 0.000000 3.169900 2.472036 4.555615 1.415125 0.000000 3.872636 2.478715 4.559699 1.413415 2.454966 0.000000 2.793583 3.754215 1.497527 4.974735 5.614874 5.878858 0.000000 5.083866 4.252023 6.459174 2.806094 2.438382 2.433064 7.615815 0.000000 4.346899 3.746928 5.887124 2.425321 1.401065 2.808505 6.935989 1.401062 0.000000 4.882626 3.753057 5.892865 2.428302 2.816898 1.399588 7.152168 1.401648 2.423844 0.000000 1.220090 1.424404 1.419648 2.481098 3.204906 3.491919 2.499026 5.142203 4.512968 4.722361 0.000000 3.438875 4.376940 2.498694 5.597506 5.953742 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0.81400 0.76021 0.34472 0.90030 0.92788 0.76890 -0.11926 -0.27481 0.17881 1.17432 0.81395 0.74741 0.56566 0.91389 0.92965 0.79939 0.18211 0.23500 0.25319 1.17433 0.81395 0.74842 0.55737 0.91276 0.92775 0.80123 0.22190 0.26016 0.25600 1.17447 0.81430 0.79306 0.15268 0.85814 0.79576 0.84897 0.09208 0.13097 0.09292 1.17423 0.81430 0.72811 0.67059 0.92592 0.88215 0.91450 0.22891 0.14770 0.20221 1.17423 0.81429 0.72662 0.68340 0.89985 0.90367 0.91941 0.17822 0.19320 0.21509 1.17414 0.81426 0.72106 0.73581 0.93151 0.88631 0.93836 0.23271 0.18339 0.24333 1.17415 0.81428 0.72186 0.72924 0.93529 0.89411 0.92084 0.26994 0.18449 0.22566 1.17416 0.81429 0.72444 0.72284 0.88796 0.93684 0.92540 0.16097 0.25757 0.22818 0.50302 0.24940 0.52086 0.23489 0.52167 0.23419 0.49976 0.21569 0.50277 0.22913 0.51333 0.26917 0.51480 0.28540 0.51198 0.23959 0.51193 0.24885 0.51333 0.26708 0.51525 0.28454 0.51648 0.26408 0.50045 0.21322 0.51035 0.26482 0.51315 0.24614 0.51359 0.26216 0.50995 0.24198 0.51205 0.26227 0.51469 0.26201 0.51033 0.25634 -1.3202 -1.4041 2.8404 3.4325 -82.4315 -92.7736 -98.3539 0.3474 -6.3890 -2.0677 8.7548 -1.5872 -7.1676 0.3474 -6.3890 -2.0677 -0.2095 -7.8101 -4.7889 21.7223 0.4846 -12.0336 -6.1650 -8.3329 -4.6197 -1.0034 -5239.1406 -1085.5974 -284.9750 38.6894 25.0151 50.6186 56.6270 17.8263 51.4058 -1090.1063 -966.0530 -239.2938 8.7344 14.5568 30.5121 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 0 200.1518999999999 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366745 0.000000 2.341314 2.344693 0.000000 2.952801 1.435180 3.716852 0.000000 3.237039 2.492288 4.461821 1.425973 0.000000 4.057259 2.453172 4.701403 1.425981 2.478651 0.000000 2.856044 3.736245 1.479678 5.018561 5.600933 6.033284 0.000000 5.261930 4.283377 6.536959 2.849150 2.481737 2.470963 7.755145 0.000000 4.449984 3.764851 5.844357 2.437375 1.415166 2.822331 6.973698 1.415848 0.000000 5.078114 3.745297 6.030895 2.446854 2.839322 1.414170 7.325247 1.414972 2.425765 0.000000 1.267332 1.412002 1.397660 2.528498 3.197892 3.625007 2.505436 5.254583 4.544599 4.856772 0.000000 3.423605 4.493078 2.501620 5.661423 5.906667 6.878410 1.548007 8.275135 7.278832 8.076433 3.287666 0.000000 4.263133 4.750525 2.468058 6.127446 6.902098 6.961345 1.541900 8.932166 8.274455 8.328716 3.737572 2.564757 0.000000 3.045834 2.968043 4.252100 2.569963 1.514426 3.876861 5.155176 3.857171 2.537604 4.352857 3.162067 5.072533 6.575606 0.000000 4.612084 2.877146 4.721293 2.560002 3.872718 1.519681 6.040602 3.858182 4.341931 2.545846 3.967247 7.139038 6.661927 5.129228 0.000000 6.656951 5.802829 8.046757 4.368462 3.869318 3.865215 9.237114 1.519483 2.553138 2.557387 6.745628 9.717550 10.434180 5.087000 5.100723 0.000000 2.488701 3.939209 2.072169 5.053233 5.598679 6.005421 1.104953 7.633371 6.890169 7.228036 2.583845 2.163180 2.179002 5.232585 6.046047 9.067077 0.000000 5.040584 4.650256 6.566064 3.428123 2.164015 3.920136 7.593628 2.173813 1.097843 3.422096 5.278358 7.709942 8.972856 2.715703 5.439761 2.751811 7.497245 0.000000 6.000734 4.619014 6.856009 3.437909 3.936662 2.168497 8.157327 2.175221 3.423462 1.097358 5.748134 9.012622 9.056102 5.450104 2.734417 2.763136 8.037539 4.332966 0.000000 3.220744 1.022728 2.477273 2.095537 3.306279 2.663351 3.946595 4.795485 4.473619 4.033995 2.080968 4.838187 4.662751 3.851862 2.609055 6.293135 4.308165 5.413505 4.755129 0.000000 3.236347 2.512609 1.022263 3.938410 4.765360 4.838905 2.151799 6.778779 6.141506 6.199482 2.102644 2.973459 2.664595 4.604505 4.735361 8.296892 2.974159 6.894276 6.983487 2.280105 0.000000 4.179108 5.515944 3.457385 6.657424 6.866429 7.855896 2.196800 9.218919 8.207088 9.040556 4.234978 1.105795 2.830593 5.986069 8.085707 10.637551 2.511135 8.591398 9.968454 5.872165 3.963001 0.000000 4.160138 4.732049 2.807700 5.953618 6.205591 7.178034 2.202139 8.606198 7.597653 8.396622 3.756090 1.106912 2.826843 5.327174 7.411718 10.061898 3.094411 8.023035 9.334326 4.926904 2.897271 1.791243 0.000000 2.918400 4.232365 2.734118 5.199039 5.208538 6.510259 2.186166 7.623447 6.527153 7.591238 3.042743 1.103432 3.515832 4.221245 6.996869 9.011445 2.490075 6.852246 8.584955 4.780719 3.330047 1.790502 1.797252 0.000000 4.434726 4.723699 2.717762 6.065674 7.016245 6.695421 2.195660 8.826235 8.332056 8.076363 3.856170 3.526807 1.104371 6.923494 6.185111 10.314870 2.520051 9.124998 8.698081 4.517926 2.893856 3.833435 3.848256 4.359723 0.000000 4.916223 5.735367 3.428700 7.073373 7.763666 7.939843 2.185521 9.836405 9.128902 9.282809 4.605361 2.801904 1.104344 7.332077 7.668297 11.322163 2.535011 9.772363 10.021250 5.725409 3.719828 2.616621 3.153875 3.811893 1.791179 0.000000 4.888373 4.969031 2.766550 6.396238 7.174827 7.241776 2.200084 9.243058 8.571282 8.629115 4.156557 2.841278 1.108249 6.806022 6.917952 10.760782 3.107870 9.267399 9.358415 4.730640 2.554210 3.213160 2.653460 3.844051 1.795188 1.782989 0.000000 4.057115 4.026301 5.300873 3.464255 2.169019 4.632753 6.134501 4.046982 2.640806 4.837819 4.256549 5.875239 7.573502 1.103568 5.993557 5.029869 6.214103 2.368854 5.912878 4.863000 5.614139 6.734449 6.073659 4.944509 7.978511 8.289682 7.767320 0.000000 2.373481 3.168222 3.995492 2.994912 2.166025 4.315865 4.643380 4.441231 3.171913 4.877051 2.889106 4.519340 6.145430 1.105320 5.465373 5.656058 4.549391 3.319689 5.957274 4.148729 4.566354 5.319615 4.971516 3.586199 6.527382 6.789124 6.521217 1.797412 0.000000 3.176302 2.743073 3.736247 2.793007 2.174860 4.163004 4.684612 4.568034 3.357307 4.859328 2.937005 4.503921 6.018933 1.106477 5.223519 5.870337 4.988454 3.629173 5.934290 3.462346 3.906755 5.491965 4.561982 3.758313 6.448298 6.812523 6.095455 1.793205 1.773676 0.000000 5.565004 3.962648 5.785104 3.469152 4.647171 2.171093 7.063555 4.047114 4.838894 2.635505 5.019731 8.205321 7.626620 6.014692 1.102881 5.039354 7.003958 5.916563 2.361015 3.701625 5.805054 9.128767 8.502212 8.059235 7.065461 8.612759 7.906003 6.802890 6.364630 6.201280 0.000000 5.039019 2.962744 4.650844 2.958329 4.290085 2.198281 6.040050 4.500358 4.883115 3.250494 4.153109 7.112618 6.512297 5.412417 1.110250 5.755727 6.237621 5.960030 3.436379 2.343454 4.425355 8.102023 7.226679 7.071995 6.052686 7.573696 6.595546 6.277075 5.858401 5.288473 1.776658 0.000000 4.111621 2.781421 4.188063 2.836309 4.199627 2.181053 5.366853 4.534363 4.852437 3.320256 3.528274 6.600628 5.912204 5.297965 1.106361 5.820697 5.265999 5.930281 3.571191 2.562805 4.336866 7.468148 6.977431 6.543783 5.346521 6.866221 6.289040 6.264540 5.420165 5.384633 1.787162 1.784709 0.000000 7.198653 6.297521 8.531383 4.887767 4.173869 4.571856 9.731607 2.182191 2.803844 3.359735 7.258678 10.070757 10.969776 5.193489 5.872863 1.105754 9.637631 2.665453 3.643381 6.790548 8.725295 11.008262 10.337112 9.313946 10.935790 11.863550 11.225929 4.922828 5.879269 5.935548 5.888196 6.396886 6.651509 0.000000 7.345423 6.291043 8.585338 4.889197 4.656833 4.086023 9.832416 2.181631 3.463992 2.675597 7.333445 10.432181 10.932846 5.985600 5.075083 1.103918 9.673181 3.808742 2.427785 6.642259 8.775205 11.372765 10.758463 9.798816 10.719306 11.856344 11.242085 6.014629 6.573893 6.688347 4.787653 5.705749 5.874568 1.786403 0.000000 6.770807 6.284702 8.412978 4.867906 4.278414 4.449047 9.491955 2.179656 2.961212 3.213095 7.054445 9.956623 10.742081 5.389124 5.677780 1.107250 9.201952 2.971651 3.406845 6.880870 8.781887 10.806544 10.402581 9.200445 10.624405 11.564646 11.164862 5.294501 5.777525 6.301745 5.599659 6.461996 6.248510 1.779324 1.783045 0.000000 1.2136422 0.2425189 0.2112789 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= 195 195 195 195 195 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 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= 9316 NPrTT= 46756 LenC2= 8346 LenP2D= 26926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.783052699703 -690.782769590756 0.000283108946 -691.073525034092 -0.290755443336 -690.965916983830 0.107608050262 -691.184226971402 -0.218309987572 -691.217741656797 -0.033514685396 -691.218251031044 -0.000509374247 -691.218502196145 -0.000251165101 -691.218520850566 -0.000018654421 -691.218522576914 -0.000001726348 -691.218549824881 -0.000027247967 -691.218550294903 -0.000000470022 -691.218550215765 0.000000079138 -691.218550351565 -0.000000135801 -691.218550361521 -0.000000009956 -691.218550362136 -0.000000000615 -691.218550362214 -0.000000000078 -691.218550362222 -0.000000000008 -691.218550362 18 6.882435434979e+02 -3.807025743794e+03 1.328549917689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19393039e-01 -5.52398062e-01 1.11750603e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 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 0.010650460 0.024053987 -0.056246830 0.002586419 -0.007446819 -0.010387983 0.005389243 0.010345820 -0.012495393 -0.002486970 0.006655216 0.004345514 -0.000862491 0.002459684 -0.000249356 -0.003394965 -0.002070554 0.001641854 0.006190811 -0.007807032 -0.003317665 0.008326888 -0.002084467 -0.000170735 -0.002215400 -0.001735941 -0.000843891 0.000801637 0.003294649 -0.000838077 -0.017302935 -0.026145534 0.059791025 0.002738072 0.007091987 -0.005201897 -0.001552274 -0.004377052 -0.006584877 -0.011852309 0.008478224 -0.003719153 -0.004759944 -0.009304414 -0.001224319 0.010708688 0.000674829 -0.003528090 -0.000896482 -0.001118404 0.014640155 0.002289960 0.005390591 -0.000879489 0.003234591 -0.005249559 -0.000301492 -0.005067835 -0.000594239 0.001289420 0.000703388 -0.002627624 0.006297884 -0.005640294 0.000941454 -0.003855140 -0.001867709 -0.002604508 0.008427425 0.004069191 0.002002219 -0.000924959 0.002722444 -0.003340433 -0.001503229 -0.004952636 0.002255363 -0.002902468 -0.001476947 0.001548738 0.008363109 0.005766987 0.002831806 -0.000094233 0.000911631 0.000479411 0.002012007 -0.003213331 -0.000200224 0.004033291 0.003499831 -0.000471422 -0.000118302 -0.003316000 -0.002342620 0.006722142 -0.004740299 0.000037930 -0.000195997 0.002209592 0.003929197 0.001602239 0.001033146 -0.004391302 0.000836408 0.001765841 0.001441039 -0.004418898 0.059791025 0.009942492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.229269933346 -691.229282462324 -0.000012528978 -691.229282043987 0.000000418336 -691.229282556570 -0.000000512583 -691.229282571165 -0.000000014595 -691.229282572329 -0.000000001164 -691.229282572865 -0.000000000536 -691.229282572866 -0.000000000002 -691.229282573 8 6.876522124495e+02 -3.786166103782e+03 1.318450196990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 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 -18.718815 -14.022009 -14.014527 -10.017179 -9.938697 -9.932747 -9.907466 -9.904148 -9.902262 -9.894726 -9.892406 -9.889302 -9.886412 -9.884138 -9.881119 -9.872050 -0.947692 -0.851118 -0.831035 -0.765447 -0.707537 -0.701383 -0.687341 -0.627407 -0.620444 -0.613835 -0.603206 -0.558453 -0.532313 -0.521805 -0.503969 -0.493801 -0.462218 -0.423620 -0.421883 -0.398594 -0.387907 -0.380194 -0.376143 -0.366627 -0.361833 -0.354536 -0.352507 -0.351933 -0.347106 -0.343332 -0.339738 -0.336605 -0.327793 -0.314429 -0.306072 -0.297339 -0.293156 -0.287422 -0.285618 -0.236488 -0.211412 -0.202526 -0.199069 -0.181309 -0.026870 -0.019493 0.012825 0.040122 0.076630 0.092406 0.097396 0.101980 0.105099 0.110684 0.116560 0.120707 0.123774 0.133632 0.145819 0.150850 0.151299 0.159837 0.162052 0.165392 0.170052 0.174285 0.176236 0.179952 0.185636 0.188100 0.190874 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22.822134 31.498295 31.527628 41.582504 29.117598 22.045569 22.046002 15.959758 15.960897 15.955619 15.955074 15.955153 15.956135 15.956071 15.956653 15.954090 15.953928 15.956107 15.956729 15.955419 2.333392 2.182717 1.875483 1.544032 1.502722 1.487446 1.558878 1.379488 1.351707 1.584657 1.491557 1.650383 1.452319 1.412008 1.577215 1.497273 1.354173 1.217124 1.213645 1.082599 1.347337 1.191179 0.973728 1.360063 0.937546 1.171687 1.180836 1.160403 1.229807 1.177009 1.778890 1.231126 1.384653 1.220879 1.216515 1.189828 1.482223 1.352380 1.205549 1.602482 2.067769 1.357311 2.087058 1.530231 1.528285 1.459536 2.138007 1.315647 1.199337 1.182397 1.222704 1.579117 1.074860 1.107341 1.127335 1.125963 1.319822 1.592384 0.950985 1.161695 0.822577 1.177273 1.076733 1.079058 1.088032 1.177388 1.008192 1.213699 1.053280 1.146741 1.191630 1.199778 1.273767 1.413376 1.704699 1.472200 1.338035 1.227465 1.486623 1.254361 1.349781 1.332934 1.478207 1.537978 1.505185 1.690433 1.688540 1.684955 1.501478 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N 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 -0.245995 -0.491404 -0.409631 0.101136 0.404755 0.407745 -0.029031 0.524885 -0.614574 -0.673871 0.246661 -0.688631 -0.707978 -0.860884 -0.869856 -0.832643 0.247578 0.244251 0.244142 0.284554 0.268095 0.217496 0.199800 0.248428 0.239224 0.219587 0.200214 0.219433 0.286329 0.224834 0.240710 0.224251 0.248071 0.225684 0.223307 0.233330 0.00000 -9.93275 -9.90747 -9.90415 -9.90226 -9.89473 -9.89241 -9.88930 -9.88641 -9.88414 -9.88112 -9.87205 -0.94769 -0.85112 -0.83104 -0.76545 -0.70754 -0.70138 -0.68734 -0.62741 -0.62044 -0.61384 -0.60321 -0.55845 -0.53231 -0.52180 -0.50397 -0.49380 -0.46222 -0.42362 -0.42188 -0.39859 -0.38791 -0.38019 -0.37614 -0.36663 -0.36183 -0.35454 -0.35251 -0.35193 -0.34711 -0.34333 -0.33974 -0.33660 -0.32779 -0.31443 -0.30607 -0.29734 -0.29316 -0.28742 -0.28562 -0.23649 -0.21141 -0.20253 -0.19907 -0.18131 -0.02687 -0.01949 0.01283 0.04012 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22.61286 22.62924 22.63656 22.63817 22.65229 22.66229 22.70304 22.73149 22.82213 31.49829 31.52763 41.58250 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 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 -18.71882 -14.02201 -14.01453 -10.01718 -9.93870 -9.93275 -9.90747 -9.90415 -9.90226 -9.89473 -9.89241 -9.88930 -9.88641 -9.88414 -9.88112 -9.87205 -0.94769 -0.85112 -0.83104 -0.76545 -0.70754 -0.70138 -0.68734 -0.62741 -0.62044 -0.61384 -0.60321 -0.55845 -0.53231 -0.52180 -0.50397 -0.49380 -0.46222 -0.42362 -0.42188 -0.39859 -0.38791 -0.38019 -0.37614 -0.36663 -0.36183 -0.35454 -0.35251 -0.35193 -0.34711 -0.34333 -0.33974 -0.33660 -0.32779 -0.31443 -0.30607 -0.29734 -0.29316 -0.28742 -0.28562 -0.23649 -0.21141 -0.20253 -0.19907 -0.18131 -0.02687 -0.01949 0.01283 0.04012 0.07663 0.09241 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13250 0.85921 0.96974 0.85994 1.29599 1.06862 1.02306 0.43839 0.37685 0.25853 1.15910 0.83119 0.81362 0.75749 0.95211 1.11912 1.05375 0.15002 0.38098 0.29554 1.15914 0.83119 0.81965 0.71543 0.94603 1.18876 0.97883 0.11782 0.48832 0.17172 1.17434 0.81390 0.75285 0.40614 0.79717 0.93889 0.84127 -0.02943 -0.04560 0.19110 1.17441 0.81388 0.75898 0.37894 0.91171 0.89536 0.76798 -0.09391 -0.17074 0.18245 1.17438 0.81392 0.75445 0.38200 0.91855 0.88371 0.78214 -0.12803 -0.15399 0.21955 1.17438 0.81422 0.73542 0.52826 0.78576 0.87417 0.91865 -0.00269 0.02060 0.16339 1.17441 0.81404 0.75781 0.37231 0.89363 0.91699 0.76528 -0.12656 -0.24970 0.18985 1.17436 0.81397 0.74720 0.58007 0.90849 0.92530 0.78811 0.14984 0.23080 0.25877 1.17437 0.81398 0.74831 0.56910 0.90998 0.92074 0.79025 0.20737 0.24054 0.26472 1.17449 0.81436 0.79150 0.14205 0.84932 0.79634 0.84276 0.12165 0.13009 0.08462 1.17427 0.81432 0.72708 0.68014 0.92420 0.86659 0.91272 0.22990 0.13502 0.20528 1.17425 0.81431 0.72484 0.69682 0.89522 0.90314 0.90901 0.18015 0.19814 0.20814 1.17418 0.81427 0.72124 0.73999 0.92191 0.87850 0.93701 0.21555 0.18831 0.24483 1.17420 0.81430 0.72110 0.73561 0.93196 0.88291 0.91411 0.27728 0.17961 0.21990 1.17420 0.81432 0.72323 0.73107 0.87482 0.93258 0.92256 0.16064 0.25420 0.23150 0.51244 0.24115 0.51671 0.25034 0.51752 0.24828 0.49827 0.21310 0.49817 0.22331 0.50989 0.28059 0.50994 0.29740 0.50895 0.23840 0.50981 0.25779 0.50953 0.26873 0.51000 0.29303 0.51281 0.27171 0.50197 0.21337 0.50853 0.27493 0.51161 0.25028 0.50947 0.27461 0.50703 0.24650 0.50919 0.26675 0.51170 0.26710 0.50755 0.25939 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 O N N 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 -0.282835 -0.512931 -0.416887 0.159363 0.380946 0.353299 -0.012167 0.491933 -0.576918 -0.639347 0.252829 -0.669520 -0.704017 -0.835793 -0.850976 -0.819118 0.246410 0.232941 0.234197 0.288623 0.278520 0.209521 0.192664 0.252647 0.232393 0.221738 0.196971 0.215481 0.284660 0.216544 0.238110 0.215921 0.246461 0.224069 0.221205 0.233063 0.00000 -5.39800257e-01 -6.47359039e-01 1.30402663e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3720 -1.6454 3.3145 3.9466 -81.8146 -91.9856 -100.5035 1.8429 -6.6887 -1.7472 9.6199 -0.5510 -9.0689 1.8429 -6.6887 -1.7472 1.4585 -6.1212 3.2839 21.9926 -1.7851 -7.7991 -4.3838 -6.3637 -0.7728 -1.0860 -5355.6688 -1119.0468 -270.9103 89.5885 34.4650 98.1355 65.7363 10.5385 66.0016 -1121.9505 -1001.4584 -240.2066 14.3527 16.7182 44.4863 0 -691.2292826 8.853E-9 2.914E-5 7.1521851,-0.4096736,-6.7425116,1.370155,-4.9729139,-1.298983 C01 [X(C13H20N2O1)] -0.5398003 -0.647359 1.3040266 @ 0.000011097 0.000047090 -0.000088607 -0.000033604 -0.000010766 -0.000067936 -0.000043201 -0.000046743 -0.000039517 0.000032183 -0.000029734 0.000032129 0.000043185 -0.000015184 0.000001379 -0.000021386 0.000019758 0.000002380 -0.000001778 0.000003601 0.000027583 -0.000045606 0.000013082 0.000009026 -0.000006028 0.000012424 0.000000398 -0.000004997 -0.000006867 -0.000047361 0.000070261 -0.000062896 0.000177642 -0.000003512 0.000036054 0.000008922 -0.000028078 -0.000013864 0.000007050 -0.000033825 0.000029790 0.000017953 0.000005470 -0.000018485 0.000016167 0.000020484 -0.000003640 0.000004890 0.000013201 0.000004680 -0.000028560 0.000002265 -0.000016672 0.000002053 -0.000010142 0.000010906 0.000004091 -0.000001359 0.000013925 -0.000002435 0.000005939 0.000039813 0.000006685 0.000015837 -0.000008696 0.000016093 -0.000004223 -0.000000646 -0.000021524 -0.000009950 -0.000015234 0.000001989 0.000002457 0.000026087 0.000009406 0.000013559 0.000004979 0.000012137 0.000004994 -0.000004148 -0.000020290 -0.000004115 -0.000012388 -0.000002672 0.000020594 -0.000010218 -0.000008893 0.000030995 -0.000009058 -0.000012911 -0.000005330 0.000014248 0.000013581 -0.000007046 0.000016263 -0.000030638 0.000013208 0.000011521 0.000001611 -0.000016245 -0.000008457 -0.000019187 -0.000011316 0.000011980 0.000007871 -0.000013988 -0.000022505 0.000009493 200.1518999999999 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295067 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24453.inp" -scrdir="/scratch/" chk=000295067-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 000295067 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000228 0.000064 0.152678 0.028847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.8344044661 200 464 200 60 60 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 0 200.1518999999999 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366745 0.000000 2.341315 2.344693 0.000000 2.952801 1.435179 3.716852 0.000000 3.237039 2.492287 4.461821 1.425973 0.000000 4.057259 2.453171 4.701403 1.425981 2.478651 0.000000 2.856044 3.736245 1.479678 5.018560 5.600932 6.033283 0.000000 5.261931 4.283377 6.536959 2.849151 2.481738 2.470964 7.755145 0.000000 4.449984 3.764851 5.844357 2.437376 1.415166 2.822332 6.973698 1.415849 0.000000 5.078114 3.745296 6.030894 2.446854 2.839322 1.414170 7.325247 1.414972 2.425766 0.000000 1.267332 1.412003 1.397660 2.528498 3.197892 3.625007 2.505435 5.254584 4.544600 4.856772 0.000000 3.423605 4.493078 2.501620 5.661422 5.906666 6.878410 1.548007 8.275135 7.278831 8.076433 3.287665 0.000000 4.263133 4.750525 2.468057 6.127446 6.902097 6.961344 1.541900 8.932165 8.274455 8.328715 3.737571 2.564757 0.000000 3.045834 2.968043 4.252101 2.569963 1.514425 3.876861 5.155176 3.857171 2.537604 4.352856 3.162067 5.072533 6.575605 0.000000 4.612085 2.877145 4.721292 2.560002 3.872718 1.519681 6.040601 3.858182 4.341932 2.545845 3.967247 7.139037 6.661926 5.129228 0.000000 6.656951 5.802828 8.046757 4.368463 3.869318 3.865215 9.237113 1.519483 2.553138 2.557387 6.745628 9.717549 10.434179 5.087000 5.100723 0.000000 2.488701 3.939210 2.072169 5.053233 5.598678 6.005421 1.104953 7.633372 6.890169 7.228036 2.583845 2.163181 2.179002 5.232585 6.046048 9.067077 0.000000 5.040584 4.650256 6.566065 3.428124 2.164016 3.920137 7.593627 2.173814 1.097843 3.422097 5.278359 7.709943 8.972857 2.715704 5.439762 2.751811 7.497245 0.000000 6.000735 4.619014 6.856009 3.437909 3.936662 2.168497 8.157327 2.175220 3.423462 1.097358 5.748135 9.012622 9.056102 5.450103 2.734417 2.763135 8.037540 4.332966 0.000000 3.220745 1.022728 2.477273 2.095537 3.306279 2.663351 3.946595 4.795486 4.473619 4.033995 2.080968 4.838186 4.662750 3.851862 2.609055 6.293135 4.308165 5.413506 4.755130 0.000000 3.236347 2.512609 1.022263 3.938409 4.765360 4.838905 2.151799 6.778779 6.141506 6.199482 2.102643 2.973459 2.664594 4.604505 4.735360 8.296892 2.974159 6.894276 6.983487 2.280104 0.000000 4.179108 5.515945 3.457385 6.657424 6.866429 7.855896 2.196800 9.218920 8.207088 9.040556 4.234978 1.105796 2.830593 5.986070 8.085707 10.637552 2.511135 8.591399 9.968455 5.872165 3.963001 0.000000 4.160138 4.732049 2.807700 5.953618 6.205591 7.178034 2.202139 8.606199 7.597654 8.396622 3.756090 1.106911 2.826842 5.327175 7.411717 10.061899 3.094411 8.023036 9.334327 4.926904 2.897271 1.791244 0.000000 2.918400 4.232365 2.734118 5.199039 5.208538 6.510259 2.186165 7.623447 6.527153 7.591238 3.042743 1.103431 3.515832 4.221246 6.996868 9.011446 2.490075 6.852247 8.584955 4.780719 3.330047 1.790502 1.797252 0.000000 4.434726 4.723699 2.717761 6.065673 7.016244 6.695420 2.195660 8.826234 8.332056 8.076362 3.856169 3.526807 1.104370 6.923493 6.185111 10.314869 2.520051 9.124998 8.698081 4.517925 2.893855 3.833435 3.848255 4.359722 0.000000 4.916223 5.735367 3.428699 7.073373 7.763666 7.939843 2.185522 9.836405 9.128902 9.282809 4.605361 2.801904 1.104344 7.332077 7.668296 11.322163 2.535011 9.772363 10.021250 5.725409 3.719827 2.616620 3.153874 3.811892 1.791179 0.000000 4.888373 4.969032 2.766550 6.396237 7.174827 7.241776 2.200084 9.243057 8.571282 8.629114 4.156557 2.841278 1.108249 6.806022 6.917952 10.760782 3.107870 9.267399 9.358415 4.730639 2.554210 3.213160 2.653460 3.844050 1.795188 1.782989 0.000000 4.057115 4.026301 5.300873 3.464255 2.169019 4.632753 6.134501 4.046982 2.640806 4.837820 4.256550 5.875239 7.573502 1.103568 5.993557 5.029869 6.214103 2.368854 5.912878 4.863001 5.614139 6.734450 6.073660 4.944510 7.978511 8.289682 7.767321 0.000000 2.373481 3.168222 3.995492 2.994912 2.166025 4.315865 4.643380 4.441232 3.171913 4.877051 2.889107 4.519340 6.145430 1.105320 5.465373 5.656059 4.549392 3.319689 5.957274 4.148730 4.566354 5.319616 4.971516 3.586199 6.527382 6.789124 6.521217 1.797412 0.000000 3.176302 2.743073 3.736247 2.793008 2.174860 4.163004 4.684611 4.568035 3.357308 4.859328 2.937005 4.503920 6.018933 1.106478 5.223519 5.870337 4.988454 3.629174 5.934290 3.462346 3.906755 5.491965 4.561982 3.758313 6.448297 6.812522 6.095455 1.793205 1.773676 0.000000 5.565005 3.962648 5.785105 3.469153 4.647171 2.171093 7.063555 4.047114 4.838894 2.635505 5.019732 8.205322 7.626620 6.014692 1.102882 5.039354 7.003958 5.916564 2.361015 3.701626 5.805054 9.128768 8.502213 8.059236 7.065461 8.612759 7.906003 6.802890 6.364631 6.201281 0.000000 5.039020 2.962744 4.650844 2.958329 4.290085 2.198281 6.040050 4.500358 4.883116 3.250494 4.153109 7.112618 6.512297 5.412417 1.110250 5.755727 6.237622 5.960031 3.436379 2.343455 4.425355 8.102024 7.226679 7.071995 6.052686 7.573696 6.595546 6.277075 5.858402 5.288474 1.776658 0.000000 4.111622 2.781422 4.188063 2.836309 4.199627 2.181053 5.366853 4.534363 4.852438 3.320256 3.528274 6.600628 5.912203 5.297965 1.106361 5.820697 5.266000 5.930282 3.571191 2.562806 4.336866 7.468148 6.977432 6.543783 5.346520 6.866221 6.289040 6.264541 5.420166 5.384633 1.787162 1.784709 0.000000 7.198653 6.297520 8.531383 4.887767 4.173869 4.571856 9.731607 2.182190 2.803844 3.359736 7.258678 10.070756 10.969776 5.193489 5.872864 1.105754 9.637631 2.665452 3.643380 6.790549 8.725295 11.008262 10.337112 9.313947 10.935789 11.863549 11.225929 4.922827 5.879268 5.935548 5.888196 6.396886 6.651509 0.000000 7.345423 6.291042 8.585337 4.889197 4.656833 4.086023 9.832416 2.181631 3.463992 2.675597 7.333445 10.432181 10.932845 5.985599 5.075083 1.103918 9.673180 3.808742 2.427784 6.642260 8.775205 11.372765 10.758463 9.798816 10.719305 11.856344 11.242084 6.014628 6.573892 6.688347 4.787652 5.705749 5.874568 1.786403 0.000000 6.770806 6.284701 8.412977 4.867906 4.278414 4.449046 9.491954 2.179655 2.961211 3.213095 7.054445 9.956623 10.742080 5.389124 5.677780 1.107250 9.201952 2.971650 3.406844 6.880870 8.781887 10.806543 10.402580 9.200445 10.624404 11.564646 11.164861 5.294500 5.777524 6.301745 5.599658 6.461996 6.248510 1.779324 1.783045 0.000000 C13H20N2O 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 0 200.1518999999999 AuxInfo=1/0/N:12,13,16,14,15,9,10,7,8,5,6,4,11,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNC3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;;s5s8;s6s8;s1s2s3;s7;s7;s5;s6;s8;s7;s9;s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2136420 0.2425190 0.2112790 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= 9316 NPrTT= 46756 LenC2= 8346 LenP2D= 26926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.806219804967 -690.745459379033 0.060760425934 -691.064294824171 -0.318835445138 -690.969151338612 0.095143485558 -691.185021869388 -0.215870530775 -691.228488223381 -0.043466353994 -691.228973951178 -0.000485727796 -691.229320826401 -0.000346875223 -691.229333090106 -0.000012263705 -691.229335168944 -0.000002078838 -691.229286247280 0.000048921664 -691.229286389927 -0.000000142647 -691.229286380940 0.000000008987 -691.229286459916 -0.000000078976 -691.229286469851 -0.000000009935 -691.229286470245 -0.000000000394 -691.229286470293 -0.000000000048 -691.229286470286 0.000000000006 -691.229286470 18 6.876521369705e+02 -3.786165787484e+03 1.318449959577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 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= 8.40D-15 1.00D-09 XBig12= 3.34D+02 1.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 8.10D+01 2.08D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.35D-01 4.66D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 3.72D-05 5.35D-04. 55 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 5.26D-09 5.30D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 3.30D-13 7.05D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 5.04D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.281 -2.936 160.525 8.115 -2.829 103.493 346.419 -6.957 291.655 21.082 -19.370 188.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.500S 2018-04-16T20:50:36.000+02:00 -18.71882 -14.02202 -14.01455 -10.01719 -9.93870 -9.93275 -9.90746 -9.90415 -9.90226 -9.89473 -9.89241 -9.88930 -9.88640 -9.88414 -9.88112 -9.87204 -0.94770 -0.85112 -0.83104 -0.76544 -0.70754 -0.70138 -0.68734 -0.62740 -0.62044 -0.61384 -0.60320 -0.55846 -0.53232 -0.52181 -0.50397 -0.49380 -0.46222 -0.42362 -0.42189 -0.39860 -0.38791 -0.38020 -0.37614 -0.36663 -0.36184 -0.35454 -0.35251 -0.35193 -0.34711 -0.34333 -0.33974 -0.33661 -0.32779 -0.31443 -0.30607 -0.29734 -0.29316 -0.28742 -0.28562 -0.23649 -0.21142 -0.20252 -0.19908 -0.18131 -0.02687 -0.01949 0.01282 0.04012 0.07663 0.09240 0.09739 0.10198 0.10510 0.11068 0.11656 0.12070 0.12377 0.13363 0.14583 0.15085 0.15130 0.15984 0.16205 0.16539 0.17005 0.17429 0.17624 0.17996 0.18563 0.18811 0.19088 0.19663 0.20198 0.21270 0.21760 0.22169 0.23772 0.24732 0.25286 0.26480 0.26798 0.27028 0.27594 0.28592 0.28648 0.29416 0.30016 0.30553 0.31560 0.32571 0.33025 0.33287 0.34425 0.35145 0.36418 0.37190 0.38461 0.38721 0.39220 0.39532 0.40414 0.41069 0.41628 0.43161 0.43575 0.44946 0.45632 0.45877 0.46525 0.47428 0.48275 0.48907 0.50566 0.52435 0.54324 0.55859 0.58708 0.59916 0.63466 0.64002 0.65601 0.65710 0.69758 0.69991 0.71811 0.75033 0.78301 0.79495 0.80408 0.82015 0.84478 0.85589 0.87524 0.88618 0.90392 0.92774 0.94478 0.94824 0.97089 0.99670 1.00731 1.01766 1.03685 1.04168 1.06422 1.07106 1.07493 1.08976 1.10202 1.10366 1.11213 1.12259 1.12402 1.13302 1.14385 1.17781 1.19276 1.21686 1.24830 1.26111 1.29585 1.30326 1.31846 1.35007 1.42125 1.47409 1.49410 1.73665 22.32240 22.42214 22.51308 22.56146 22.61287 22.62924 22.63656 22.63817 22.65229 22.66229 22.70304 22.73149 22.82214 31.49827 31.52761 41.58249 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 O N N 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 -0.282743 -0.512903 -0.416726 0.159576 0.381150 0.353196 -0.012308 0.491972 -0.576828 -0.639603 0.252376 -0.669379 -0.704007 -0.835667 -0.851019 -0.819201 0.246435 0.232919 0.234217 0.288645 0.278535 0.209496 0.192648 0.252618 0.232404 0.221749 0.196982 0.215443 0.284632 0.216526 0.238118 0.215930 0.246461 0.224074 0.221214 0.233071 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 O N N C C C C C C C C C C C C C -0.282743 -0.224257 -0.138191 0.159576 0.381150 0.353196 0.234127 0.491972 -0.343910 -0.405387 0.252376 -0.014617 -0.052872 -0.119067 -0.150511 -0.140842 0.00000 -5.28793664e-01 8.80933120e-01 -1.16407745e+00 2.29280968e+02 -2.93615521e+00 1.60525051e+02 8.11530570e+00 -2.82860755e+00 1.03492886e+02 -8.8846 -0.0007 -0.0005 -0.0004 3.7990 11.6745 27.6442 28.7786 39.1664 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 27.5323 28.3397 39.0746 52.1248 80.5718 98.1760 129.9233 171.0093 178.1756 190.7486 200.6292 216.0041 230.9466 233.1978 258.0151 271.2466 304.5924 316.6403 340.0651 360.7337 391.6826 430.0111 456.8698 492.8430 516.0867 518.6786 529.0263 544.8844 565.7242 580.5504 692.3673 723.6894 743.9714 799.2907 857.7652 866.2046 894.0082 916.9656 923.7697 940.4597 950.7742 955.0400 1010.9984 1018.5861 1026.7731 1037.5832 1044.3527 1046.3830 1054.3655 1141.6165 1142.8262 1165.8735 1184.7472 1215.4963 1247.3799 1263.2122 1306.9164 1327.6311 1347.7648 1366.0274 1374.2716 1392.8654 1394.9403 1395.3446 1397.6944 1415.7857 1439.3302 1451.8722 1458.1553 1464.1025 1467.0110 1469.0897 1470.7104 1473.2355 1478.5880 1484.5401 1486.4921 1493.8983 1499.6629 1600.5956 1620.6294 1640.6918 2953.1449 2972.5953 2973.0404 2975.4730 2976.4546 3031.4460 3032.3170 3051.6387 3057.2600 3065.1669 3077.5286 3080.1097 3083.5901 3085.4070 3090.4134 3094.2409 3111.7808 3116.8066 3513.4894 3531.4214 1.0909 2.7067 3.3564 3.4558 4.4720 3.8331 4.0620 1.6900 1.2187 2.3101 1.6491 1.0395 2.6162 2.4887 1.2436 2.4634 2.4598 3.3553 1.7539 3.8626 2.5551 2.0708 2.7958 2.6989 2.8981 1.6756 3.0481 4.1036 4.1307 3.2073 6.1556 5.4131 4.0486 3.7591 2.3643 1.3911 1.3111 1.3893 1.9622 1.6244 2.0078 3.3075 1.6219 1.7233 2.8033 1.6553 1.7686 1.5411 1.5992 2.1533 2.0592 1.8461 1.9849 2.0171 1.8672 1.7073 1.5312 5.4408 1.3143 4.7805 1.2192 1.2308 1.2724 1.2546 1.2553 2.5299 1.5497 1.3671 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