Gaussian 09 GINC-KIMIK2148 MFIANCHINI ProjRed - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) def2TZVP 114 114 C1[X(C16H21OPSi)] C1[X(C16H21OPSi)] RM062X def2TZVP FTS #p opt=(ts,noeigentest,calcfc,maxcyc=300) rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 geom=connectivity 1.80273 1.39837 1.39749 1.39276 1.39392 1.39446 1.58035 1.82516 1.65374 1.84095 1.83275 1.10169 1.09793 1.53245 1.53365 1.09107 1.09325 1.0922 1.09856 1.10192 1.10191 1.10121 1.0974 1.09087 1.0909 1.09837 1.52285 1.91202 1.40231 1.4035 1.39599 1.09355 1.39409 1.09462 1.39399 1.09197 1.09203 1.09181 1.50055 120.39363 119.10235 119.69054 119.5007 120.18678 114.57152 110.73619 78.83877 103.06208 118.30015 104.91059 110.82822 104.20761 106.17133 119.96261 120.66314 120.04731 111.82683 109.59841 109.31811 108.49919 110.46746 119.77126 119.70086 112.19701 86.9821 122.43744 120.07786 122.25999 121.37136 119.05288 121.44465 118.93082 119.94231 120.05797 120.11176 120.18922 118.94561 -177.09739 -177.6085 177.52102 -0.09197 11.70672 77.01543 -4.97487 -167.94053 -65.35533 6.46371 121.4967 98.33733 43.11454 179.86728 2.56505 -2.87083 165.65668 -75.28914 70.70752 -143.86714 -25.10249 -179.64612 179.75722 -170.4867 173.58529 77.36904 84.96059 -95.36198 179.70736 -0.36268 -179.02267 1.13737 -0.51029 179.58928 179.40695 -179.85431 -87.88059 267.22986099999986 AuxInfo=1/0/N:7,36,5,6,32,34,15,16,3,4,30,31,11,12,2,29,8,1,9;10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.4;/rA:40P4C3C3C3C3C3C3OSiH0CCHHCCHHHHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;;s1;s1;s12;s12;s11;s12s15;s7;s3;s4;s15;s15;s16;s11;s11;s5;s6;s16;s9;s9;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27930.inp" -scrdir="/scratch/" nprocshared=12 mem=23GB chk=T1b_Catphensil_m062xdef2tzvp_373tol.chk #p opt=(ts,noeigentest,calcfc,maxcyc=300) rm062x/def2tzvp scrf=(solven 1/5=1,6=300,10=4,11=1,14=-1,18=20,26=4,38=1,40=2,57=2,112=373150/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,8=3,13=1,36=1,38=5,53=13/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=300,10=4,11=1,14=-1,18=20,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=13,74=-55,75=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,36=1,38=5,53=13/2,8 7//1,2,3,16 1/5=1,6=300,11=1,14=-1,18=20,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7 99/9=1/99 ProjRed - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016 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 31 12 12 12 12 12 12 16 28 1 12 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 11 11 11 12 12 12 15 15 15 16 16 29 29 30 30 31 31 32 32 34 34 36 2 8 11 12 3 4 5 18 6 19 7 25 7 26 17 9 10 28 29 40 15 23 24 13 14 16 16 20 21 22 27 30 31 32 33 34 35 36 37 36 38 39 1.8027 1.5803 1.841 1.8328 1.3984 1.3975 1.3928 1.0932 1.3939 1.0922 1.395 1.0909 1.3945 1.0909 1.0911 1.8252 1.6537 1.5229 1.912 1.5006 1.5325 1.1012 1.0974 1.1017 1.0979 1.535 1.5337 1.0986 1.1019 1.1019 1.0984 1.4023 1.4035 1.396 1.0935 1.3941 1.0946 1.394 1.092 1.396 1.092 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 8 8 11 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 8 8 8 8 10 10 28 28 29 1 1 1 15 15 23 1 1 1 13 13 14 11 11 11 16 16 20 12 12 12 15 15 22 9 9 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 8 11 12 11 12 12 3 4 4 5 18 18 6 19 19 7 25 25 7 26 26 6 17 17 9 10 28 29 40 29 40 29 40 40 15 23 24 23 24 24 13 14 16 14 16 16 16 20 21 20 21 21 15 22 27 22 27 27 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 114.5715 106.3223 115.9146 103.0621 118.3002 94.5734 120.3936 119.1024 120.4397 119.6905 120.6631 119.6461 119.5007 120.0473 120.4508 120.0177 119.7713 120.211 120.1868 119.7009 120.1122 120.1625 119.8748 119.9626 110.7362 78.8388 86.9821 122.4374 118.9456 89.6283 89.2926 96.8632 98.9261 117.04 104.2076 108.4992 110.4675 110.5375 114.4978 108.4568 104.9106 110.8282 106.6967 106.8987 111.6346 115.4098 106.1713 111.8268 109.5984 112.0891 109.6925 107.4572 107.1999 110.0142 110.8946 109.3181 112.197 107.2196 120.0779 122.26 117.6614 121.3714 119.0529 119.5757 121.4447 118.9308 119.6243 119.9423 120.058 119.9996 119.8805 120.1118 120.0072 119.6939 120.1892 120.1166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 10 10 9 9 28 28 8 8 -1 -2 165.8209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4398 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 11 11 12 12 2 11 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 1 1 4 4 1 1 3 3 2 2 18 18 2 2 19 19 3 3 25 25 4 4 26 26 1 1 1 1 8 8 10 10 28 28 40 40 1 1 1 23 23 23 24 24 24 1 1 1 13 13 13 14 14 14 11 11 11 20 20 20 21 21 21 9 9 31 31 9 9 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 4 3 4 3 4 9 9 9 15 23 24 15 23 24 15 23 24 13 14 16 13 14 16 13 14 16 5 18 5 18 6 19 6 19 7 25 7 25 7 26 7 26 6 17 6 17 5 17 5 17 10 28 29 40 30 31 30 31 30 31 30 31 16 20 21 16 20 21 16 20 21 15 22 27 15 22 27 15 22 27 12 22 27 12 22 27 12 22 27 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -171.1959 11.7067 75.6725 -101.4249 -27.8992 155.0034 77.0154 -167.9405 -65.3553 -140.8159 -23.0204 95.7442 98.3373 -143.8671 -25.1025 -22.1133 95.6822 -145.5532 -135.4145 -20.3815 106.0178 6.4637 121.4967 -112.104 113.956 -131.011 -4.6117 -177.6085 2.5651 -0.5502 179.6234 177.521 -2.8708 0.425 -179.9668 0.3411 -179.6461 -179.8307 0.1821 -0.092 179.7572 -179.6985 0.1507 -0.0112 -179.9927 179.9759 -0.0056 -0.1142 179.8673 -179.9627 0.0187 -4.9749 173.5853 77.369 -87.8806 84.9606 -95.362 161.4584 -18.8642 -5.8223 173.8551 -109.5256 70.1519 43.1145 165.6567 -75.2891 -73.2683 49.2739 168.3281 163.8958 -73.5621 45.4921 30.5162 -88.255 153.3013 -83.5609 157.668 39.2242 154.1213 35.3502 -83.0936 -48.5125 70.7075 -170.4867 -170.8884 -51.6684 67.1374 69.8289 -170.951 -52.1452 179.7074 -0.3627 0.0153 179.9453 -179.0227 1.1374 0.6622 -179.1778 -0.5103 179.5893 179.5601 -0.3403 -0.8421 179.4069 178.9968 -0.7542 0.3349 -179.8543 -179.7646 0.0462 0.3287 -179.4822 -179.92 0.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F 1690.2184244576 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 44253 NPrTT= 135969 LenC2= 38663 LenP2D= 84138. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 727 RedAO= T EigKep= 7.98D-06 NBF= 727 NBsUse= 727 1.00D-06 EigRej= -1.00D+00 NBFU= 727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. saddle point Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01623 0.00140 0.00243 0.00244 0.00396 0.00801 0.01012 0.01144 0.01279 0.01564 0.01710 0.01714 0.01738 0.01755 0.02052 0.02098 0.02328 0.02430 0.02497 0.02535 0.02547 0.02688 0.02702 0.02794 0.02818 0.02824 0.02854 0.02892 0.03536 0.03787 0.03854 0.03971 0.04153 0.04342 0.04587 0.05185 0.05265 0.05498 0.05568 0.05893 0.06301 0.06372 0.06649 0.06988 0.07659 0.07880 0.08410 0.08904 0.09200 0.09547 0.10591 0.10718 0.11182 0.11343 0.11749 0.11805 0.12088 0.12122 0.12183 0.12580 0.12739 0.13069 0.15061 0.15278 0.16014 0.16882 0.17118 0.17475 0.17717 0.18009 0.18681 0.18756 0.18977 0.18991 0.19187 0.19582 0.21525 0.21612 0.23247 0.24700 0.25257 0.25539 0.25729 0.26284 0.27945 0.31965 0.32044 0.32390 0.32422 0.32938 0.33121 0.33330 0.33463 0.33852 0.34127 0.34226 0.34456 0.34477 0.34535 0.34697 0.34725 0.34801 0.34954 0.40386 0.40868 0.40924 0.41453 0.45852 0.46096 0.46410 0.46419 0.48111 0.50278 0.50958 R17 R16 A25 D9 D55 1 -0.34402 0.30776 0.24542 0.21258 -0.21236 D22 D5 D24 D6 A27 RFO step: Lambda0=1.280448664D-11 Lambda= 0.00000000D+00. 1 2 0.00025889 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 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2.62157 2.04652 2.62455 2.04504 2.62269 2.04487 2.04526 3.42821 3.05580 2.86033 3.60359 2.82454 2.89599 2.06475 2.05692 2.06558 2.05751 2.90118 2.89448 2.05879 2.06563 2.06535 2.05861 2.63903 2.64056 2.62652 2.04992 2.62311 2.05167 2.62273 2.04721 2.62583 2.04737 2.04681 1.99590 1.86808 2.00652 1.82694 2.04916 1.66247 2.09686 2.08766 2.09774 2.09203 2.10340 2.08774 2.08830 2.09633 2.09851 2.09382 2.09104 2.09833 2.09750 2.08941 2.09625 2.09692 2.09194 2.09432 1.95605 1.39825 1.50379 2.18649 2.05107 1.56605 1.57477 1.67396 1.72305 2.02682 1.81544 1.89582 1.93385 1.92544 1.99801 1.89260 1.84298 1.93782 1.85659 1.86906 1.94559 2.00586 1.85003 1.94825 1.91600 1.95515 1.91553 1.87905 1.87001 1.91857 1.93552 1.90598 1.95814 1.87573 2.10004 2.13270 2.05035 2.12047 2.07726 2.08545 2.12169 2.07613 2.08536 2.09301 2.09586 2.09432 2.09223 2.09707 2.09388 2.08853 2.09779 2.09686 2.90204 3.19211 -3.01500 0.17249 1.25338 -1.84231 -0.56827 2.61922 1.30730 -2.93725 -1.12162 -2.44993 -0.39910 1.67810 1.70843 -2.52393 -0.44673 -0.38819 1.66263 -2.54336 -2.34546 -0.32556 1.86838 0.07923 2.09914 -1.99010 1.99085 -2.27243 -0.07849 -3.10773 0.03982 -0.01231 3.13525 3.10301 -0.04901 0.00734 3.13850 0.00866 -3.13232 -3.13885 0.00336 0.00125 3.13588 -3.12990 0.00473 -0.00010 -3.14064 3.14087 0.00034 -0.00488 3.13566 -3.13948 0.00106 -0.07825 3.01283 1.36299 -1.56270 1.53501 -1.62133 2.89048 -0.26586 -0.02658 3.10028 -1.81982 1.30703 0.75290 2.88618 -1.31480 -1.27729 0.85599 2.93819 2.86567 -1.28423 0.79797 0.53200 -1.53716 2.67430 -1.46860 2.74544 0.67370 2.68395 0.61480 -1.45693 -0.84628 1.23103 -2.97447 -2.97514 -0.89784 1.17984 1.22174 -2.98414 -0.90645 3.12323 -0.01808 -0.00430 3.13757 -3.11402 0.02689 0.01323 -3.12904 -0.00416 3.13881 3.13715 -0.00307 -0.01365 3.13159 3.12863 -0.00932 0.00398 -3.14061 -3.13899 -0.00039 0.00474 -3.13386 -3.14049 0.00410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001288 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.343752e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 11 11 11 12 12 12 15 15 15 16 16 29 29 30 30 31 31 32 32 34 34 36 2 8 11 12 3 4 5 18 6 19 7 25 7 26 17 9 10 28 29 40 15 23 24 13 14 16 16 20 21 22 27 30 31 32 33 34 35 36 37 36 38 39 1.7933 1.5541 1.8251 1.8195 1.3927 1.3915 1.3861 1.0847 1.3873 1.083 1.3889 1.0822 1.3879 1.0821 1.0823 1.8141 1.6171 1.5136 1.9069 1.4947 1.5325 1.0926 1.0885 1.0931 1.0888 1.5352 1.5317 1.0895 1.0931 1.0929 1.0894 1.3965 1.3973 1.3899 1.0848 1.3881 1.0857 1.3879 1.0833 1.3895 1.0834 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 8 8 11 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 8 8 8 8 10 10 28 28 29 1 1 1 15 15 23 1 1 1 13 13 14 11 11 11 16 16 20 12 12 12 15 15 22 9 9 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 8 11 12 11 12 12 3 4 4 5 18 18 6 19 19 7 25 25 7 26 26 6 17 17 9 10 28 29 40 29 40 29 40 40 15 23 24 23 24 24 13 14 16 14 16 16 16 20 21 20 21 21 15 22 27 22 27 27 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 114.3569 107.0321 114.9653 104.6748 117.4094 95.2517 120.1415 119.6145 120.1916 119.8646 120.5161 119.6184 119.6508 120.1111 120.2354 119.9669 119.8081 120.225 120.1779 119.7144 120.1064 120.1447 119.8597 119.9956 112.0723 80.1133 86.1626 125.2708 117.5206 89.7279 90.2258 95.912 98.7224 116.1303 104.018 108.622 110.8014 110.3198 114.4769 108.4376 105.5947 111.0286 106.3751 107.0892 111.473 114.9279 105.9992 111.6262 109.7787 112.0221 109.7518 107.6618 107.1435 109.9268 110.8968 109.2048 112.1926 107.4714 120.3235 122.1949 117.4765 121.4941 119.0187 119.4872 121.5641 118.9536 119.4823 119.9206 120.0837 119.9956 119.8757 120.1532 119.9707 119.6641 120.1947 120.141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 10 9 28 8 -1 166.2758 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 8 8 11 11 12 12 2 11 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 1 1 4 4 1 1 3 3 2 2 18 18 2 2 19 19 3 3 25 25 4 4 26 26 1 1 1 1 8 8 10 10 28 28 40 40 1 1 1 23 23 23 24 24 24 1 1 1 13 13 13 14 14 14 11 11 11 20 20 20 21 21 21 9 9 31 31 9 9 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 4 3 4 3 4 9 9 9 15 23 24 15 23 24 15 23 24 13 14 16 13 14 16 13 14 16 5 18 5 18 6 19 6 19 7 25 7 25 7 26 7 26 6 17 6 17 5 17 5 17 10 28 29 40 30 31 30 31 30 31 30 31 16 20 21 16 20 21 16 20 21 15 22 27 15 22 27 15 22 27 12 22 27 12 22 27 12 22 27 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -172.7651 9.8629 71.7974 -105.5745 -32.5749 150.0531 74.9102 -168.2869 -64.2598 -140.3665 -22.862 96.1522 97.8907 -144.6047 -25.5906 -22.2381 95.2664 -145.7194 -134.391 -18.6592 107.0453 4.5366 120.2684 -114.0271 114.0627 -130.2055 -4.501 -178.0622 2.2801 -0.7056 179.6367 177.7912 -2.8054 0.4206 179.824 0.4964 -179.4683 -179.8428 0.1925 0.0719 179.6725 -179.3307 0.2699 -0.0056 -179.9454 179.9589 0.0192 -0.2801 179.6595 -179.8792 0.0604 -4.4876 172.6216 78.0904 -89.5369 87.9546 -92.8875 165.6172 -15.2249 -1.5198 177.6381 -104.2648 74.8931 43.1354 165.3633 -75.3355 -73.1866 49.0413 168.3424 164.1884 -73.5837 45.7174 30.4836 -88.0708 153.2278 -84.1419 157.3038 38.6023 153.7819 35.2276 -83.4738 -48.4876 70.5338 -170.4237 -170.4627 -51.4414 67.6011 70.0012 -170.9774 -51.9349 178.951 -1.0344 -0.2458 179.7688 -178.4238 1.5383 0.7569 -179.281 -0.2386 179.8398 179.7467 -0.1749 -0.7811 179.4278 179.257 -0.5341 0.2278 -179.9438 -179.8505 -0.0221 0.2716 -179.5569 -179.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0026307871 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.22986099999986 AuxInfo=1/0/N:7,36,5,6,32,34,15,16,3,4,30,31,11,12,2,29,8,1,9;10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.4;/rA:40P4C3C3C3C3C3C3OSiH0CCHHCCHHHHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;;s1;s1;s12;s12;s11;s12s15;s7;s3;s4;s15;s15;s16;s11;s11;s5;s6;s16;s9;s9;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.802735 0.000000 2.784985 1.398374 0.000000 2.766488 1.397488 2.426635 0.000000 4.079603 2.413416 1.392759 2.796270 0.000000 4.066576 2.411329 2.792389 1.393923 2.417704 0.000000 4.585142 2.783278 2.414472 2.417079 1.394984 1.394459 0.000000 1.580347 2.848982 4.120578 3.158599 5.260280 4.548933 5.433153 0.000000 2.805569 3.633415 4.808118 3.740362 5.809301 4.966090 5.874785 1.825158 0.000000 2.073999 2.558334 3.440492 3.102027 4.486926 4.234683 4.813713 2.213036 1.653738 0.000000 1.840950 2.916221 3.562021 3.803410 4.780876 4.961477 5.367400 2.683590 4.370369 3.903954 0.000000 1.832753 3.081672 3.409078 4.317152 4.781679 5.464104 5.654003 2.933049 3.578035 2.540505 2.699285 0.000000 2.368923 3.828186 4.350497 4.894008 5.697528 6.121659 6.459217 2.887303 3.172524 2.500917 3.347934 1.101691 0.000000 2.448550 3.103025 3.086998 4.377727 4.350192 5.341120 5.330032 3.649131 3.939865 2.550390 3.536750 1.097928 1.767023 0.000000 2.668772 4.074689 4.503758 5.145431 5.820058 6.327202 6.613051 3.444823 4.915142 4.445925 1.532453 2.469927 2.931400 3.434246 0.000000 2.707709 3.934459 4.041193 5.227139 5.388751 6.323504 6.391378 3.843950 4.891085 4.018845 2.451457 1.534986 2.194734 2.237839 1.533652 0.000000 5.676132 3.874341 3.402283 3.405013 2.157003 2.157468 1.091066 6.491170 6.861711 5.822823 6.403621 6.708196 7.520074 6.323810 7.655350 7.417895 0.000000 2.933603 2.170242 1.093247 3.420319 2.154362 3.885617 3.403120 4.453369 5.180078 3.708047 3.507023 2.962156 3.996655 2.524835 4.103954 3.369829 4.301386 0.000000 2.891240 2.162033 3.415334 1.092199 3.888453 2.163114 3.409443 2.698628 3.237031 3.118134 3.925961 4.602415 4.981168 4.842673 5.271898 5.554119 4.309981 4.321843 0.000000 3.671051 4.887609 5.161168 5.942206 6.393011 7.035479 7.230749 4.451406 5.992657 5.520277 2.192507 3.449216 3.946461 4.317947 1.098556 2.196827 8.225411 4.687484 6.111245 0.000000 2.976994 4.637430 5.279954 5.580321 6.627061 6.867534 7.317444 3.258734 4.631886 4.500509 2.166900 2.782379 2.820994 3.857645 1.101916 2.169158 8.386897 4.963386 5.508963 1.774073 0.000000 3.160718 3.920098 3.664052 5.276953 4.897054 6.192109 6.035116 4.539557 5.617053 4.525012 2.764378 2.174434 3.075182 2.461766 2.164347 1.101907 6.993485 2.817680 5.792883 2.479222 3.072306 0.000000 2.426571 2.834046 3.119812 3.760773 4.192475 4.685564 4.865760 3.542214 5.152557 4.444344 1.101215 3.203937 4.071604 3.799803 2.178337 2.803893 5.835124 3.035267 4.127435 2.479341 3.078066 2.667252 0.000000 2.450762 3.444760 4.304740 3.977975 5.402391 5.145368 5.757372 2.688197 4.508472 4.405516 1.097395 3.621229 4.083259 4.510459 2.224266 3.438562 6.762456 4.439325 3.852012 2.683542 2.485439 3.827150 1.783852 0.000000 4.938446 3.402092 2.153737 3.887141 1.090872 3.407212 2.160423 6.229828 6.759351 5.335320 5.511111 5.361736 6.325718 4.802471 6.403083 5.826252 2.487366 2.475188 4.979322 6.876229 7.289867 5.168342 4.812496 6.216296 0.000000 4.920212 3.400062 3.883288 2.154052 3.406655 1.090899 2.158923 5.136781 5.432004 4.955083 5.789597 6.420312 6.997284 6.339371 7.210626 7.312301 2.486674 4.976513 2.487966 7.916675 7.677415 7.233030 5.565157 5.815763 4.308701 0.000000 3.656760 4.961680 5.024904 6.254813 6.356306 7.363756 7.407511 4.607487 5.468343 4.680430 3.434457 2.182938 2.432279 2.746147 2.198024 1.098372 8.423728 4.266115 6.542488 2.616050 2.489519 1.771216 3.839594 4.327474 6.718445 8.353843 0.000000 3.778226 4.761740 6.058286 4.651146 7.044430 5.883695 6.969627 2.314652 1.522852 3.152097 4.938551 4.683527 4.158180 5.252429 5.454271 5.771110 7.933934 6.469611 3.861003 6.454854 4.931494 6.609291 5.847296 4.758030 8.048456 6.168255 6.285843 0.000000 3.921138 4.998797 5.903923 5.413077 6.996342 6.590291 7.295667 3.275770 1.912021 2.519852 5.408714 3.779677 2.930516 4.017104 5.440958 5.086586 8.276769 5.986289 5.080014 6.511600 4.991745 5.936304 6.257552 5.728985 7.800128 7.143071 5.298240 2.582790 0.000000 4.946162 6.215222 7.188742 6.578241 8.323778 7.805948 8.596637 4.053687 2.882684 3.846267 6.181816 4.767996 3.778008 5.164085 6.040891 5.861052 9.588373 7.239637 6.105924 7.044219 5.364952 6.827471 7.142831 6.359265 9.146599 8.294086 5.910643 2.816050 1.402313 0.000000 4.335223 5.211793 5.821557 5.812734 6.865852 6.859932 7.328886 4.168174 2.913825 2.730124 5.900137 3.717247 2.931270 3.601879 5.801955 5.074107 8.265830 5.750154 5.722089 6.850795 5.517300 5.795781 6.612419 6.438056 7.521625 7.512798 5.166054 3.917433 1.403503 2.400773 0.000000 6.058374 7.352743 8.195463 7.825793 9.346240 9.026611 9.720935 5.338446 4.199260 4.918637 7.237393 5.534237 4.467473 5.829645 6.871865 6.527003 10.702752 8.119855 7.429345 7.818218 6.164708 7.496391 8.187338 7.500384 10.087700 9.555899 6.358052 4.203013 2.439975 1.395992 2.781083 0.000000 5.116986 6.434538 7.545500 6.654226 8.675615 7.916807 8.838981 3.949806 2.974822 4.275795 6.187369 5.237067 4.306358 5.786108 6.137398 6.227396 9.835382 7.684451 6.029225 7.101908 5.363546 7.230106 7.204976 6.174111 9.569959 8.316488 6.347840 2.333205 2.156781 1.093546 3.393761 2.156756 0.000000 5.572854 6.524366 7.023628 7.190752 8.069738 8.216778 8.613894 5.429002 4.219625 4.101466 7.003868 4.663137 3.784001 4.504379 6.671099 5.837235 9.528760 6.823053 7.114654 7.653568 6.307912 6.575470 7.733199 7.573528 8.635754 8.880227 5.680943 5.010239 2.440231 2.782315 1.394088 2.412478 3.875843 0.000000 3.993821 4.561102 5.000397 5.219736 5.961574 6.147514 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5.073002 4.670988 7.584595 5.057647 4.308859 4.690711 7.203032 6.180518 9.720690 6.960579 7.747757 8.144605 6.953612 6.792701 8.213432 8.259224 8.670469 9.325010 5.956119 6.004190 3.426244 3.874328 2.159520 3.403217 4.967856 1.092027 2.483069 2.160139 4.306846 0.000000 7.338382 8.506746 9.075024 9.152838 10.180287 10.251264 10.723273 6.981727 5.825401 6.066830 8.554932 6.370069 5.357010 6.385141 7.995921 7.294182 11.657211 8.822066 8.952199 8.884181 7.418866 8.141662 9.394328 9.022577 10.752040 10.872461 6.904941 6.176168 3.913643 3.406702 3.405457 2.160077 4.306341 2.161128 4.306922 1.091814 2.488992 2.489982 0.000000 3.666477 3.792788 4.931463 3.438305 5.620326 4.375503 5.384911 2.869469 1.500554 2.219287 5.317330 4.653402 4.433035 4.769591 6.116288 6.042506 6.240011 5.536945 2.884004 7.175610 5.973595 6.606123 5.915140 5.410771 6.597875 4.622038 6.716005 2.297795 2.918242 3.900407 3.646313 5.143348 3.980103 4.947625 3.524428 5.577260 5.986165 5.683391 6.642519 0.000000 C16H21OPSi C1 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5.398402 4.187442 4.896044 7.383580 5.662700 4.620611 5.926748 7.064323 6.702891 10.599576 8.231204 7.322064 8.021550 6.384594 7.648537 8.314180 7.648420 10.100894 9.391544 6.558416 4.166218 2.431064 1.389896 2.767857 0.000000 5.192796 6.440091 7.571033 6.596667 8.663745 7.831521 8.778151 4.017594 2.968687 4.252311 6.310984 5.319420 4.407106 5.835588 6.291944 6.351987 9.751285 7.749451 5.946619 7.263959 5.548219 7.332407 7.308223 6.310743 9.564877 8.189525 6.481005 2.304430 2.143995 1.084771 3.373475 2.143088 0.000000 5.642381 6.524622 7.067258 7.102202 8.061845 8.096192 8.531384 5.449908 4.204515 4.076198 7.091688 4.755826 3.895240 4.585917 6.785027 5.948751 9.417935 6.937878 6.989921 7.766541 6.434533 6.669955 7.806306 7.658368 8.648528 8.705589 5.805948 4.973595 2.431026 2.768869 1.388090 2.401231 3.853621 0.000000 4.013147 4.539846 5.018720 5.130713 5.943301 6.041444 6.400768 4.131676 3.013129 2.232171 5.667884 3.367379 2.880687 2.975099 5.697707 4.810892 7.283475 5.002285 5.189317 6.730880 5.628965 5.347173 6.216511 6.317910 6.555629 6.713407 5.019090 4.295880 2.144780 3.373751 1.085697 3.853507 4.272509 2.142179 0.000000 6.418713 7.498740 8.178288 8.010450 9.233724 9.089504 9.649780 5.964783 4.718372 4.998774 7.737117 5.619727 4.622740 5.656462 7.335006 6.686852 10.565689 8.064771 7.748088 8.285554 6.793752 7.532593 8.568764 8.176520 9.879637 9.638991 6.449338 5.087630 2.811757 2.404667 2.403980 1.387886 3.384436 1.389528 3.384997 0.000000 7.021254 8.308595 9.235186 8.655527 10.355011 9.846199 10.632219 6.151140 5.023990 5.885339 8.128696 6.571688 5.506347 6.915088 7.750033 7.504853 11.590826 9.222733 8.150461 8.656553 6.969387 8.495525 9.107845 8.305418 11.132662 10.278891 7.300032 4.729945 3.408532 2.148248 3.851177 1.083337 2.466903 3.384298 4.936819 2.145506 0.000000 6.208491 6.942911 7.293648 7.596273 8.214413 8.487505 8.768527 6.233182 5.050082 4.640555 7.653871 5.135285 4.396762 4.765944 7.294523 6.273157 9.601870 7.079215 7.613752 8.234632 7.053640 6.872920 8.270391 8.324079 8.684339 9.139743 6.061752 5.961069 3.409001 3.852279 2.147427 3.383948 4.937035 1.083421 2.466668 2.146788 4.280548 0.000000 7.429041 8.515116 9.128900 9.062470 10.175974 10.120433 10.634023 7.020855 5.801463 6.035959 8.693735 6.504207 5.508304 6.497552 8.184768 7.477966 11.533827 8.955116 8.823265 9.087778 7.626785 8.307356 9.517683 9.157165 10.771144 10.677876 7.123493 6.128853 3.894881 3.387993 3.386822 2.147435 4.279828 2.148345 4.279770 1.083124 2.474230 2.474630 0.000000 3.652501 3.751484 4.923933 3.325820 5.593624 4.261910 5.314152 2.833873 1.494683 2.206370 5.287681 4.627079 4.420903 4.746064 6.091783 6.016902 6.157934 5.556076 2.707884 7.140790 5.957035 6.569825 5.879133 5.384325 6.581990 4.468438 6.686620 2.282824 2.895009 3.840031 3.650490 5.079022 3.900865 4.932424 3.562079 5.532734 5.901448 5.675431 6.587521 0.000000 C16H21OPSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.22986099999986 AuxInfo=1/0/N:7,36,5,6,32,34,15,16,3,4,30,31,11,12,2,29,8,1,9;10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.4;/rA:40P4C3C3C3C3C3C3OSiH0CCHHCCHHHHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;;s1;s1;s12;s12;s11;s12s15;s7;s3;s4;s15;s15;s16;s11;s11;s5;s6;s16;s9;s9;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5065493 0.1907425 0.1684014 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 805 805 807 807 807 MxSgAt= 40 MxSgA2= 40. def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1697.5880311100 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F Grimme-D3 -0.0026235044 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1696.0292962727 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F Grimme-D3 -0.0026162694 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1695.5395660139 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F Grimme-D3 -0.0026152970 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1695.3695343488 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F Grimme-D3 -0.0026149858 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1695.3953351143 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F Grimme-D3 -0.0026148722 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1695.4228068458 727 1173 822 77 77 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F Grimme-D3 -0.0026149065 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 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= 44253 NPrTT= 135969 LenC2= 38647 LenP2D= 84083. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 727 RedAO= T EigKep= 7.36D-06 NBF= 727 NBsUse= 727 1.00D-06 EigRej= -1.00D+00 NBFU= 727 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 810 810 811 811 811 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1327.78667319578 -1328.07937960692 -0.292706411140 -1328.36329571652 -0.283916109596 -1328.37424004266 -0.010944326142 -1328.37749702112 -0.003256978458 -1328.37762983184 -0.000132810724 -1328.37763467679 -0.000004844944 -1328.37763553326 -0.000000856477 -1328.37763564252 -0.000000109253 -1328.37763565142 -0.000000008908 -1328.37763565246 -0.000000001035 -1328.37763565249 -0.000000000031 -1328.37763565265 -0.000000000155 -1328.37763565 13 1.323113052384e+03 -6.500565392757e+03 2.158873117591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2048894 IEndB= 2048894 NGot= 3087007744 MDV= 3085639581 LenX= 3085639581 LenY= 3084963075 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. 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= 3087006613 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 9.89D-02 1.10D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 1.82D-02 2.87D-02. 117 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 3.10D-04 2.87D-03. 117 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 3.66D-06 1.64D-04. 117 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 2.59D-08 1.22D-05. 117 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 1.42D-10 1.06D-06. 101 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 6.65D-13 5.36D-08. 22 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 2.84D-15 3.34D-09. 12 vectors produced by pass 8 Test12= 5.00D-14 1.00D-09 XBig12= 1.17D-15 2.23D-09. 10 vectors produced by pass 9 Test12= 5.00D-14 1.00D-09 XBig12= 5.82D-15 5.17D-09. 7 vectors produced by pass 10 Test12= 5.00D-14 1.00D-09 XBig12= 3.48D-15 5.45D-09. 7 vectors produced by pass 11 Test12= 5.00D-14 1.00D-09 XBig12= 4.13D-15 6.91D-09. 7 vectors produced by pass 12 Test12= 5.00D-14 1.00D-09 XBig12= 4.25D-15 6.15D-09. 7 vectors produced by pass 13 Test12= 5.00D-14 1.00D-09 XBig12= 4.63D-15 5.34D-09. 5 vectors produced by pass 14 Test12= 5.00D-14 1.00D-09 XBig12= 4.40D-15 5.36D-09. 3 vectors produced by pass 15 Test12= 5.00D-14 1.00D-09 XBig12= 2.43D-15 3.32D-09. 3 vectors produced by pass 16 Test12= 5.00D-14 1.00D-09 XBig12= 5.11D-15 6.72D-09. 3 vectors produced by pass 17 Test12= 5.00D-14 1.00D-09 XBig12= 3.21D-15 3.36D-09. 3 vectors produced by pass 18 Test12= 5.00D-14 1.00D-09 XBig12= 3.61D-15 5.21D-09. 3 vectors produced by pass 19 Test12= 5.00D-14 1.00D-09 XBig12= 4.50D-15 4.51D-09. 2 vectors produced by pass 20 Test12= 5.00D-14 1.00D-09 XBig12= 1.48D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 897 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 318.965 -27.758 262.061 16.549 14.613 307.296 2.06355648e+00 1.67357170e+00 1.31724473e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 37 38 39 40 15 6 6 6 6 6 6 8 14 1 6 6 1 1 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 -0.010509663 0.001743374 -0.006538091 -0.000177736 0.000127264 0.000862942 -0.000468367 -0.000215482 0.000913293 0.000511469 0.000207774 0.000758483 -0.000098013 0.000060844 -0.000408668 0.000180060 -0.000165479 -0.000271828 -0.000254930 0.000074023 -0.000356153 0.011705852 0.004514366 0.006421422 0.002616160 -0.006397893 -0.000665502 -0.001301043 -0.000591282 -0.001107265 -0.002846998 -0.001509037 0.003795684 -0.003162612 0.004602471 0.001288700 0.002284695 -0.003123588 0.003789995 -0.002612627 -0.003890421 -0.003664144 -0.000465696 -0.002287032 -0.004603548 0.005372391 -0.000191737 -0.000080554 0.000039519 0.000235620 -0.006033809 -0.005336182 -0.000175373 0.002711646 0.005352660 0.000198742 0.003232755 -0.002685750 0.004911256 0.001620138 0.003091259 -0.001304606 0.004321924 -0.003817788 0.001642059 -0.003689112 -0.002504769 0.002439604 -0.004156309 0.005051857 0.002869091 0.000991054 -0.005177068 -0.000022735 -0.002947052 0.005252091 0.000255368 -0.002906923 -0.003302437 -0.001653677 0.004304637 0.003167009 0.000779365 0.002034043 0.000553233 0.001517756 -0.000999113 0.000146826 0.000051106 0.000055306 0.000025673 0.000180838 -0.000349584 0.000228881 0.000204747 -0.000028259 0.004702578 0.003494721 0.001509106 -0.000197502 -0.000244595 0.000198518 -0.002565616 0.000908583 -0.005504299 -0.000177450 -0.000338216 0.000136670 0.002503258 -0.000634528 0.005360052 -0.004638028 -0.003296714 -0.001659005 -0.002153170 -0.004132551 0.003789324 0.001667975 -0.000844025 -0.002126473 0.011705852 0.003122085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1328.37986735919 -1328.37987390985 -0.000006550652 -1328.37987434595 -0.000000436109 -1328.37987436490 -0.000000018943 -1328.37987437094 -0.000000006039 -1328.37987437139 -0.000000000455 -1328.37987437 6 1.323707321087e+03 -6.511464332814e+03 2.163971069033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2048894 IEndB= 2048894 NGot= 3087007744 MDV= 3085639581 LenX= 3085639581 LenY= 3084963075 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT343548.900S Sat Feb 3 04:37:33 2018 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 12 15 16 29 30 31 32 34 36 P C C C C C C O Si C C C C C C C C C C 0.595388 0.029396 -0.016168 0.024313 0.006674 0.010282 0.016427 -0.458159 -0.097198 -0.012116 -0.025503 0.060363 0.065682 -0.172535 0.012427 -0.005134 -0.023244 -0.016022 0.005125 0.00000 -78.12114 -66.98973 -19.63077 -10.56883 -10.56578 -10.56123 -10.55828 -10.55800 -10.55726 -10.55574 -10.55379 -10.55244 -10.54999 -10.53138 -10.52870 -10.52790 -10.52619 -10.52523 -10.50801 -6.92866 -5.52204 -5.04527 -5.04470 -5.04465 -3.83473 -3.83335 -3.83132 -1.14579 -0.98352 -0.94646 -0.94469 -0.87188 -0.86317 -0.83526 -0.82841 -0.82463 -0.79134 -0.71220 -0.70670 -0.68046 -0.67127 -0.66943 -0.65224 -0.62413 -0.59655 -0.57793 -0.56871 -0.55654 -0.54213 -0.53495 -0.52140 -0.51205 -0.50681 -0.50585 -0.50075 -0.48126 -0.47432 -0.47210 -0.46150 -0.45437 -0.44268 -0.43613 -0.43020 -0.42346 -0.42143 -0.42107 -0.40975 -0.38891 -0.38482 -0.38349 -0.35076 -0.34213 -0.32702 -0.32554 -0.29837 -0.29666 -0.26079 -0.01217 0.00290 0.01906 0.03185 0.04972 0.05488 0.07256 0.08092 0.09100 0.09712 0.09766 0.10439 0.10648 0.10709 0.11764 0.12119 0.12247 0.12814 0.13452 0.13675 0.14178 0.14339 0.14698 0.15069 0.16234 0.16672 0.16967 0.17823 0.18115 0.19048 0.19377 0.19699 0.19937 0.20323 0.20956 0.21387 0.22021 0.22588 0.23187 0.23379 0.23502 0.24424 0.24695 0.25036 0.25485 0.25600 0.26362 0.26901 0.27356 0.27412 0.27782 0.28305 0.28488 0.29328 0.29618 0.30098 0.30253 0.31217 0.31746 0.32357 0.33261 0.34279 0.34478 0.34905 0.36187 0.36288 0.36532 0.36923 0.37248 0.38018 0.38518 0.38827 0.39081 0.40193 0.40603 0.40884 0.41341 0.41690 0.42114 0.43205 0.43244 0.43415 0.43792 0.44048 0.44148 0.44529 0.44753 0.45123 0.45525 0.45856 0.45997 0.46630 0.46824 0.47220 0.47468 0.47805 0.48092 0.48619 0.49170 0.49231 0.50477 0.50832 0.51080 0.51706 0.52302 0.52647 0.52781 0.53287 0.53901 0.54010 0.54606 0.55052 0.55260 0.56127 0.56821 0.57386 0.58081 0.58753 0.59046 0.60483 0.61504 0.61736 0.62517 0.63176 0.63971 0.64274 0.65437 0.66841 0.67428 0.68075 0.69080 0.69829 0.70579 0.70857 0.71582 0.71903 0.73228 0.73406 0.74465 0.74619 0.75676 0.75833 0.76036 0.76883 0.77450 0.77773 0.79027 0.79376 0.80125 0.80376 0.80815 0.81295 0.82021 0.83289 0.84675 0.85137 0.86246 0.86682 0.87718 0.88222 0.88619 0.89653 0.89737 0.91363 0.92401 0.92552 0.92676 0.93131 0.93905 0.94340 0.94832 0.94944 0.95879 0.96820 0.97640 0.98774 1.00434 1.01137 1.02552 1.03359 1.03756 1.05095 1.05356 1.05983 1.06460 1.07098 1.07623 1.08192 1.09604 1.09945 1.10390 1.11016 1.11658 1.12626 1.13329 1.13487 1.14564 1.14944 1.15606 1.16483 1.17441 1.17993 1.19060 1.19766 1.20510 1.20774 1.22256 1.22879 1.23250 1.24523 1.24955 1.25338 1.26027 1.26813 1.27032 1.27362 1.27924 1.28223 1.28443 1.29365 1.30706 1.31688 1.31990 1.33076 1.33127 1.33874 1.35214 1.35715 1.37492 1.37861 1.39701 1.41027 1.42332 1.43558 1.43893 1.45502 1.45826 1.46532 1.47626 1.48045 1.49208 1.49988 1.50794 1.51550 1.51989 1.52859 1.53899 1.54278 1.55313 1.55386 1.56528 1.56888 1.57463 1.58379 1.59155 1.59745 1.60721 1.60974 1.61668 1.61797 1.62516 1.62812 1.63639 1.64755 1.65254 1.66215 1.66892 1.67797 1.68086 1.69346 1.70366 1.70742 1.71264 1.71558 1.72496 1.73482 1.74289 1.74811 1.75021 1.75943 1.76585 1.76855 1.77022 1.77429 1.78103 1.78847 1.79484 1.79974 1.81212 1.81915 1.83454 1.85119 1.86018 1.86716 1.86912 1.87248 1.88481 1.89093 1.90893 1.91333 1.92736 1.93264 1.93861 1.94329 1.96183 1.97273 1.98039 1.98770 2.00138 2.00807 2.01842 2.02491 2.04363 2.04624 2.05911 2.06996 2.07386 2.07737 2.08692 2.09740 2.10336 2.10859 2.11723 2.12415 2.13197 2.14765 2.15747 2.15836 2.16908 2.18153 2.19062 2.19614 2.20443 2.20858 2.22308 2.22516 2.24586 2.25320 2.26136 2.26592 2.28190 2.28452 2.29312 2.30555 2.31102 2.33845 2.35571 2.36571 2.37247 2.38445 2.38972 2.40476 2.41753 2.42554 2.42799 2.44658 2.45277 2.45870 2.46890 2.47594 2.48661 2.49851 2.50421 2.50629 2.52631 2.53255 2.54548 2.55597 2.55900 2.56793 2.58280 2.58819 2.59470 2.60896 2.61591 2.62518 2.62715 2.63248 2.63932 2.64079 2.64902 2.65315 2.65928 2.66531 2.67392 2.67610 2.68046 2.68143 2.68523 2.69520 2.69660 2.69852 2.70763 2.71074 2.71914 2.72410 2.72445 2.72699 2.73420 2.74178 2.74895 2.75750 2.76040 2.77682 2.77695 2.77890 2.78962 2.79423 2.79749 2.80941 2.81247 2.81687 2.83539 2.84341 2.84713 2.85389 2.85836 2.86226 2.86821 2.87544 2.88381 2.89432 2.91348 2.91665 2.92410 2.92693 2.93300 2.94342 2.95033 2.95574 2.97706 2.99041 2.99927 3.00729 3.02162 3.03414 3.04763 3.05721 3.06991 3.07705 3.08474 3.09519 3.10375 3.10563 3.12003 3.12214 3.12965 3.13108 3.13723 3.14154 3.14815 3.15584 3.15685 3.16124 3.17213 3.17471 3.18324 3.18770 3.19172 3.19869 3.20519 3.21397 3.21994 3.23525 3.24389 3.25133 3.25689 3.25858 3.26723 3.27934 3.28580 3.28670 3.30208 3.30736 3.31166 3.32687 3.33299 3.33923 3.35435 3.36019 3.36805 3.36945 3.37380 3.38351 3.39374 3.39767 3.40096 3.40632 3.41263 3.41760 3.42299 3.42825 3.43246 3.44443 3.44837 3.45756 3.46885 3.47255 3.48160 3.48519 3.49193 3.50065 3.50715 3.50865 3.51563 3.52500 3.53547 3.54050 3.54598 3.55364 3.56911 3.57021 3.57418 3.57726 3.58609 3.60198 3.62115 3.64695 3.66072 3.66760 3.67123 3.68470 3.69067 3.70221 3.74119 3.74862 3.74950 3.75328 3.76528 3.78433 3.83128 3.84747 3.86814 3.87065 3.90744 3.92122 3.93431 3.94201 3.94413 3.97586 4.00141 4.01125 4.03009 4.03538 4.03640 4.04652 4.06243 4.06721 4.08527 4.10202 4.11393 4.11593 4.12832 4.14384 4.15885 4.16519 4.17300 4.17397 4.17571 4.18383 4.18820 4.18881 4.19737 4.22349 4.22728 4.23845 4.26080 4.26869 4.27122 4.28686 4.28925 4.31844 4.32784 4.33093 4.33935 4.36049 4.39594 4.40420 4.41360 4.53220 4.54969 4.57251 4.58517 4.59020 4.59306 4.61118 4.61710 4.62407 4.62919 4.63334 4.65163 4.66087 4.76172 4.80633 4.82562 4.83575 4.83996 4.84888 4.87425 4.90003 4.90834 5.11334 5.11751 5.12482 5.13709 5.19648 5.20617 5.23812 5.24613 5.25308 5.27165 5.31454 5.32106 5.32739 5.35293 5.44157 5.45284 5.47485 5.48898 5.52028 6.49285 6.51384 6.56729 6.61907 6.74496 6.76519 6.91292 7.06167 7.85742 8.04905 8.20798 11.48220 16.62930 22.11632 22.15418 22.47838 22.54488 22.62760 22.67489 22.69161 22.70687 22.71378 22.72284 22.81284 22.81596 22.84647 22.88783 23.21358 23.24924 44.11057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P C C C C C C O Si H C C H H C C H H H H H H H H H H H H C C C C H C H C H H H H 0.617667 0.029486 -0.198619 -0.173393 -0.158595 -0.156533 -0.141804 -0.448566 0.288070 -0.200220 -0.387829 -0.459706 0.221463 0.209462 -0.267184 -0.262355 0.161630 0.180858 0.202417 0.157398 0.173166 0.162842 0.193008 0.184994 0.160361 0.162825 0.163897 -0.143697 -0.167943 -0.143367 -0.162344 -0.172173 0.149047 -0.168224 0.161507 -0.142855 0.147143 0.145634 0.148596 -0.066064 0.00000 2.29779603e+00 1.66726472e+00 1.34814906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8404 4.2378 3.4267 7.9882 -118.9217 -124.0671 -129.7220 -6.8672 -0.1019 0.0344 5.3153 0.1698 -5.4851 -6.8672 -0.1019 0.0344 35.9250 44.5082 27.1779 52.7375 -10.9435 24.8967 16.5540 9.4929 -4.5698 5.7556 -6105.4980 -1987.6452 -1092.2335 -216.7567 92.3806 -80.2521 4.2503 -28.4143 -22.5299 -1388.3601 -1166.3198 -523.6026 -26.8659 -18.9683 -8.1568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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