Gaussian 09 GINC-KIMIK2027 CBGUSER 000210778 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 242.2315999999999 1 1 AuxInfo=1/0/N:12,13,9,10,17,16,5,6,7,8,14,15,18,11,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,16.4/rA:42SON4CCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s1s4;s3;s9s10;s2s7;s2s8;s11;s16;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22766.inp" -scrdir="/scratch/" chk=000210778.chk nprocshared=4 mem=7GB #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 000210778 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 18 14 15 4 7 8 12 5 6 11 9 19 20 10 21 22 14 23 24 15 25 26 13 27 28 13 29 30 16 31 32 33 34 35 36 37 38 39 17 40 18 41 42 1.7446 1.7343 1.4333 1.4343 1.617 1.5317 1.5312 1.5142 1.5497 1.5458 1.4905 1.5366 1.1126 1.1087 1.5386 1.1085 1.1104 1.5357 1.1224 1.1145 1.5354 1.1154 1.1186 1.531 1.1093 1.1094 1.531 1.1092 1.1094 1.371 1.1058 1.1052 1.1078 1.1101 1.1074 1.1051 1.1124 1.1124 1.1046 1.4408 1.0845 1.3617 1.0863 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 14 4 4 4 7 7 8 3 3 3 5 5 6 4 4 4 9 9 19 4 4 4 10 10 21 3 3 3 14 14 23 3 3 3 15 15 25 5 5 5 13 13 27 6 6 6 13 13 29 1 1 4 3 3 3 31 31 32 9 9 9 10 10 34 2 2 2 7 7 36 2 2 2 8 8 38 11 11 17 16 16 18 1 1 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 15 7 8 12 8 12 12 5 6 11 6 11 11 9 19 20 19 20 20 10 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 4 16 16 31 32 33 32 33 33 10 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 17 40 40 18 41 41 17 42 42 93.5149 112.4882 110.1014 109.9989 110.5457 108.6752 108.7277 108.7471 107.6832 107.8379 107.0167 109.4606 111.6213 112.9857 110.8793 110.7043 111.488 108.422 109.3323 105.8472 111.1544 112.1426 110.6682 109.1946 107.7981 105.6488 112.7001 108.4859 109.8143 108.7781 110.4055 106.437 112.592 109.7647 108.6297 110.1099 108.9277 106.6236 111.3503 109.3536 110.251 110.1031 109.9332 105.6953 111.5624 110.5702 109.1699 109.8465 110.0785 105.4326 121.7229 109.1827 129.0029 111.7124 111.9636 111.6584 107.234 107.2403 106.7323 110.8227 109.8089 110.4971 109.7795 110.5458 105.2419 110.0886 110.255 102.4594 113.0684 111.319 109.1377 110.1542 102.3683 110.2625 111.3033 113.1646 109.0556 113.7812 125.4118 120.8014 113.3893 121.7838 124.8254 110.1105 121.4206 128.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 18 18 11 11 15 15 15 14 14 14 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 4 4 11 11 40 40 16 16 41 41 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 11 11 18 18 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 4 16 17 42 7 36 37 8 38 39 5 6 11 5 6 11 5 6 11 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 31 32 33 31 32 33 31 32 33 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 16 1 16 1 16 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 17 40 17 40 18 41 18 41 1 42 1 42 -178.2027 -1.3884 1.1172 -179.5805 61.0609 -64.3665 179.5671 -61.1688 -179.6375 64.4343 -58.3584 59.6716 -178.4924 61.3807 179.4106 -58.7534 -178.5099 -60.4799 61.3561 170.402 49.8867 -66.0634 49.863 -70.6523 173.3975 -68.3538 171.1309 55.1807 -170.4732 66.4869 -49.7404 -49.8707 -172.9107 70.862 68.3338 -54.7062 -170.9335 52.3365 172.631 -67.7545 -68.635 51.6596 171.2741 173.1937 -66.5118 53.1027 174.0479 53.667 -63.8828 57.0698 -63.311 179.1391 -68.7728 170.8464 53.2965 -173.4591 63.9888 -53.7056 -56.5786 -179.1307 63.1749 68.4779 -54.0742 -171.7686 -92.1065 91.7662 150.3121 -25.8152 26.4353 -149.6921 -57.2767 -179.1768 65.0251 64.4512 -57.4489 -173.247 179.4042 57.5042 -58.294 56.3353 -66.2263 178.2186 -179.4254 58.013 -57.5421 -65.1115 172.3268 56.7718 -55.5699 68.2386 -168.4825 64.7777 -171.4138 -48.1349 -178.7758 -54.9673 68.3116 55.6662 168.4975 -68.272 178.5129 -68.6558 54.5747 -64.8955 47.9358 171.1663 55.7949 177.2486 -67.0954 177.2595 -61.2869 54.3692 -66.6901 54.7636 170.4196 -55.2644 -176.7353 67.5977 67.7111 -53.7598 -169.4268 -176.6215 61.9075 -53.7594 1.3143 -177.8268 177.827 -1.3141 -0.5137 179.9141 178.6713 -0.9009 -0.5588 -179.7984 178.9982 -0.2414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 12055 LenP2D= 39137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00352 0.00455 0.00513 0.00558 0.00589 0.00667 0.01095 0.01239 0.01657 0.01763 0.01872 0.01975 0.02032 0.02150 0.02288 0.02407 0.02520 0.03330 0.03873 0.03979 0.04072 0.04117 0.04254 0.04614 0.04742 0.04756 0.04787 0.04934 0.05066 0.05180 0.05458 0.05541 0.05648 0.05683 0.05716 0.05960 0.06031 0.06270 0.06521 0.06959 0.07597 0.07898 0.07984 0.08045 0.08087 0.08142 0.08186 0.08319 0.08496 0.08741 0.09922 0.10423 0.10827 0.11378 0.11837 0.12014 0.12179 0.13057 0.13638 0.14333 0.14490 0.15316 0.15672 0.15834 0.16013 0.16021 0.16261 0.16691 0.17313 0.18303 0.19721 0.21698 0.22234 0.22753 0.24083 0.25856 0.26448 0.27451 0.27648 0.28107 0.28439 0.28759 0.28903 0.29178 0.29339 0.29889 0.30245 0.30842 0.31345 0.31707 0.32162 0.32177 0.32210 0.32367 0.32485 0.32585 0.32652 0.32666 0.32681 0.32707 0.32783 0.32827 0.32897 0.32977 0.33088 0.33134 0.33209 0.33271 0.33528 0.34323 0.34984 0.35279 0.35564 0.35941 0.38704 0.39233 0.40694 0.48223 0.52920 RFO step: Lambda=-1.54624064D-07. 1 2 0.00064766 0.00000036 0.00000027 0.00000016 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 R43 R44 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 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.44966 3.37521 2.76481 2.77102 3.31376 2.90955 2.90489 2.87233 2.93641 2.93015 2.84018 2.94156 2.09053 2.08382 2.94169 2.08935 2.08758 2.92009 2.07931 2.08128 2.90652 2.08239 2.07824 2.91352 2.08874 2.09040 2.91354 2.08911 2.08861 2.63845 2.07664 2.07680 2.07516 2.08774 2.09553 2.09764 2.08219 2.08165 2.09630 2.71631 2.06603 2.61905 2.06306 2.05784 1.58112 1.91510 1.94606 1.90515 1.89955 1.88707 1.91110 1.91480 1.88289 1.86122 1.86042 1.91284 1.95157 1.98900 1.94224 1.91841 1.95430 1.87857 1.89121 1.87631 1.94901 1.94955 1.91236 1.90151 1.86464 1.88371 1.96843 1.87183 1.89097 1.90607 1.91382 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2.99747 3.02597 -1.16949 0.92913 2.99088 0.91103 -1.17313 0.97079 -1.10906 3.08997 -1.25184 2.95150 0.86733 -3.01656 1.13171 -0.95454 -0.98262 -3.11753 1.07941 1.21868 -0.91623 -3.00248 -1.64187 1.54876 2.58731 -0.50525 0.40644 -2.68612 -0.98144 -3.10993 1.14616 1.12199 -1.00650 -3.03359 -3.13707 1.01763 -1.00947 0.99491 -1.13571 3.11697 -3.12625 1.02632 -1.00418 -1.09564 3.05693 1.02643 -0.95937 1.21247 -2.99204 1.12022 -2.99112 -0.91245 -3.06841 -0.89657 1.18210 1.03805 3.05599 -1.13042 -3.12580 -1.10786 0.98891 -1.01917 0.99877 3.09555 0.97101 3.09222 -1.14824 3.07247 -1.08950 0.95322 -1.15336 0.96786 3.01058 -0.97165 -3.09200 1.14718 1.16060 -0.95975 -3.00376 -3.06631 1.09653 -0.94748 0.01345 -3.09726 3.11079 0.00008 -0.00683 -3.13696 3.10431 -0.02582 -0.00350 -3.12687 3.12672 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.004243 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.526380e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 18 14 15 4 7 8 12 5 6 11 9 19 20 10 21 22 14 23 24 15 25 26 13 27 28 13 29 30 16 31 32 33 34 35 36 37 38 39 17 40 18 41 42 1.8255 1.7861 1.4631 1.4664 1.7536 1.5397 1.5372 1.52 1.5539 1.5506 1.503 1.5566 1.1063 1.1027 1.5567 1.1056 1.1047 1.5452 1.1003 1.1014 1.5381 1.102 1.0998 1.5418 1.1053 1.1062 1.5418 1.1055 1.1052 1.3962 1.0989 1.099 1.0981 1.1048 1.1089 1.11 1.1018 1.1016 1.1093 1.4374 1.0933 1.3859 1.0917 1.089 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 14 4 4 4 7 7 8 3 3 3 5 5 6 4 4 4 9 9 19 4 4 4 10 10 21 3 3 3 14 14 23 3 3 3 15 15 25 5 5 5 13 13 27 6 6 6 13 13 29 1 1 4 3 3 3 31 31 32 9 9 9 10 10 34 2 2 2 7 7 36 2 2 2 8 8 38 11 11 17 16 16 18 1 1 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 15 7 8 12 8 12 12 5 6 11 6 11 11 9 19 20 19 20 20 10 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 4 16 16 31 32 33 32 33 33 10 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 17 40 40 18 41 41 17 42 42 90.5913 109.7272 111.5013 109.1572 108.8361 108.1212 109.4977 109.7101 107.8814 106.6402 106.5941 109.5979 111.8167 113.9613 111.2821 109.9168 111.9733 107.6344 108.3585 107.5046 111.6702 111.7008 109.5703 108.9485 106.8359 107.9289 112.783 107.248 108.3447 109.21 109.6536 109.5379 112.5631 107.7229 107.0462 111.8231 107.8625 109.7005 111.7894 107.9775 109.4891 110.6537 109.8008 106.9953 111.1172 110.1035 108.0221 109.9574 110.6867 106.8463 121.7103 109.5069 128.7327 109.6267 109.896 109.4617 108.8629 109.5195 109.4591 110.4811 109.8947 109.862 109.9721 109.905 106.6519 111.7175 110.4604 106.0062 111.8846 108.4341 108.0762 110.0639 105.8853 110.7568 108.8532 112.7898 108.2207 114.6886 123.2583 122.0286 113.2214 123.7434 123.0319 111.9859 118.8654 129.1411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 18 18 11 11 15 15 15 14 14 14 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 4 4 11 11 40 40 16 16 41 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 11 11 18 18 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 4 16 17 42 7 36 37 8 38 39 5 6 11 5 6 11 5 6 11 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 31 32 33 31 32 33 31 32 33 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 16 1 16 1 16 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 17 40 17 40 18 41 18 41 1 42 1 -178.3541 -0.7152 0.5234 179.6116 60.0584 -65.17 177.9862 -61.8734 -179.3651 63.5368 -66.3882 51.2751 173.3722 53.0011 170.6645 -67.2384 172.7201 -69.6166 52.4805 169.3677 49.0974 -69.0586 49.3656 -70.9047 170.9393 -70.1279 169.6018 51.4458 -173.3956 62.8662 -55.048 -51.9326 -175.6707 66.415 67.4268 -56.3114 -174.2256 54.0633 173.6736 -66.0855 -68.0507 51.5596 171.8005 173.4381 -66.9516 53.2893 171.374 52.2349 -67.1826 55.6351 -63.504 177.0785 -71.729 169.132 49.7144 -172.8079 64.9028 -54.6422 -56.2829 -178.5722 61.8828 69.8689 -52.4204 -171.9654 -94.0635 88.7899 148.265 -28.8815 23.2864 -153.8602 -56.2457 -178.1883 65.6561 64.2475 -57.6952 -173.8508 -179.7745 58.2828 -57.8727 56.9849 -65.0875 178.5778 -179.16 58.7675 -57.5672 -62.8046 175.1229 58.7882 -54.9992 69.4365 -171.4624 64.1384 -171.4259 -52.3248 -175.8288 -51.3931 67.708 59.4556 175.0902 -64.7874 -179.113 -63.4785 56.644 -58.4115 57.2231 177.3455 55.6373 177.1657 -65.7855 176.0289 -62.4427 54.6061 -66.0851 55.4433 172.4921 -55.6718 -177.1543 65.7256 66.4856 -54.997 -172.117 -175.6949 62.8226 -54.2975 0.7544 -177.4747 178.1793 -0.0498 -0.3798 -179.7267 177.8734 -1.4735 -0.2009 -179.1714 179.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:12,13,9,10,17,16,5,6,7,8,14,15,18,11,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,16.4/rA:42SON4CCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s1s4;s3;s9s10;s2s7;s2s8;s11;s16;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.400448 0.000000 3.614159 2.918453 0.000000 2.828383 4.340966 1.617042 0.000000 4.106827 4.477267 2.557137 1.549747 0.000000 3.084511 5.240843 2.556515 1.545813 2.527349 0.000000 4.959340 2.434060 1.531695 2.581355 2.975701 2.990870 0.000000 4.257763 2.435621 1.531223 2.579359 3.005825 3.912086 2.488518 0.000000 4.405527 6.003479 3.941539 2.541741 1.536641 2.955536 4.354497 4.459340 0.000000 3.488195 6.591381 3.944434 2.544300 2.955516 1.538599 4.363094 5.117245 2.520808 0.000000 1.744620 5.181932 2.499399 1.490473 2.515045 2.531892 3.854015 2.935062 3.089525 3.113861 0.000000 3.328534 3.612132 1.514211 2.574163 3.903390 2.999073 2.475531 2.475446 5.108289 4.462657 2.963895 0.000000 4.568687 6.690806 4.417977 2.983438 2.533439 2.538250 4.623624 5.343660 1.531017 1.531008 3.703163 5.339223 0.000000 6.082062 1.433259 2.553427 3.967186 4.317927 4.465667 1.535709 2.880661 5.775325 5.884898 5.044879 3.062603 6.140332 0.000000 5.547775 1.434330 2.551155 3.964579 4.337121 5.101117 2.878120 1.535380 5.850887 6.439589 4.411413 3.060198 6.676097 2.384149 0.000000 2.548553 5.634141 3.408351 2.583251 2.999839 3.810739 4.773540 3.231794 3.410406 4.150707 1.370983 3.999755 4.405374 5.818236 4.692102 0.000000 2.546844 6.807737 4.567484 3.805858 4.394810 4.796959 6.026278 4.372612 4.587944 4.986309 2.355580 4.793733 5.425913 7.006455 5.709707 1.440846 0.000000 1.734350 7.251073 4.745047 3.991563 4.941166 4.616348 6.217861 4.887215 5.101236 4.802003 2.534301 4.593334 5.591906 7.231627 6.174202 2.342688 1.361748 0.000000 4.983098 4.116076 2.735423 2.204291 1.112632 2.808415 2.530596 3.291146 2.163285 3.359428 3.473065 4.149001 2.798294 3.821331 4.340496 4.062691 5.471693 5.970096 0.000000 4.482130 4.267229 2.833134 2.211288 1.108726 3.507258 3.390189 2.671165 2.172223 3.972354 2.747891 4.236943 3.488307 4.470266 3.975311 2.750641 4.175602 4.985756 1.772272 0.000000 2.720961 5.583137 2.843243 2.215884 3.512818 1.108536 3.419095 4.255180 3.972626 2.172017 2.786426 2.682830 3.490615 4.721736 5.331576 4.151428 4.894362 4.423925 3.832898 4.388532 0.000000 4.143206 4.966669 2.734127 2.198696 2.804776 1.110418 2.549532 4.165046 3.359637 2.155171 3.483277 3.274346 2.799111 3.995221 5.132513 4.714570 5.810084 5.691010 2.627851 3.826292 1.768035 0.000000 5.425241 2.725938 2.167024 2.706643 2.469129 3.214766 1.122375 2.805079 3.797130 4.314335 4.077213 3.441025 4.192413 2.174356 3.324814 4.836292 6.207218 6.575941 1.709215 2.850301 3.937556 2.707169 0.000000 5.031631 3.399158 2.178414 2.861939 3.429495 2.652986 1.114496 3.461842 4.567876 4.015517 4.200580 2.679159 4.458701 2.189521 3.882788 5.319322 6.500401 6.496985 2.937084 4.107191 2.948411 1.928061 1.791571 0.000000 3.756236 3.398948 2.178051 2.863008 3.481504 4.253388 3.461940 1.115416 4.747411 5.345218 2.616486 2.674876 5.691827 3.883206 2.186137 2.630547 3.529286 4.073688 4.043849 3.059071 4.453020 4.749110 3.833090 4.316460 0.000000 4.743239 2.728981 2.165675 2.704081 2.509944 4.137946 2.807177 1.118574 3.926653 5.123327 3.153881 3.438441 5.025307 3.328486 2.173198 3.192918 4.487568 5.237020 2.769268 1.865813 4.726910 4.349424 2.659776 3.832492 1.791434 0.000000 5.472690 6.380771 4.725118 3.501061 2.172914 3.960326 4.943547 5.055649 1.109285 3.485029 4.077803 6.019365 2.177612 6.265002 6.349841 4.180745 5.362438 6.029719 2.471784 2.484389 5.018711 4.181857 4.178339 5.228147 5.418808 4.321925 0.000000 3.983124 6.558598 4.325545 2.832479 2.184543 3.392260 5.049948 4.686354 1.109417 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6.573565 6.245472 1.775484 0.000000 6.247153 2.123239 2.928827 4.582670 5.288662 4.898081 2.213282 3.354810 6.726078 6.428439 5.467667 2.896023 6.951554 1.110023 2.699108 6.299706 7.325837 7.404162 4.916209 5.536093 4.849924 4.497778 3.105543 2.495936 4.182432 3.983312 7.318663 7.307752 7.023545 6.838665 3.340061 2.152070 3.811586 8.050386 6.738046 0.000000 7.147970 2.060021 3.498874 4.866827 5.096154 5.098823 2.163013 3.845170 6.455964 6.464760 6.071557 4.114993 6.644934 1.101845 3.326413 6.885134 8.115095 8.352277 4.385362 5.388574 5.368969 4.399411 2.435743 2.544017 4.897947 3.994637 6.826916 7.247651 7.259243 6.835636 4.465263 3.699812 5.087340 7.727272 6.181341 1.790310 0.000000 6.524034 2.061043 3.495727 4.838909 4.949190 6.079522 3.877498 2.161959 6.456767 7.359640 5.187339 4.072719 7.435115 3.324563 1.101559 5.154550 6.147065 6.850900 4.911804 4.414527 6.392043 6.085890 4.128887 4.897750 2.547103 2.445382 6.778321 6.762966 7.679513 8.204143 5.124632 3.798264 4.193957 8.452500 7.493908 3.679438 4.109665 0.000000 5.775509 2.129267 2.892303 4.527503 5.169000 5.506514 3.331261 2.217660 6.691822 6.956945 4.838846 2.826372 7.390892 2.690311 1.109313 5.150998 6.002668 6.353221 5.183458 4.947900 5.523742 5.542831 4.035356 4.096746 2.567874 3.097387 7.258776 6.980597 7.254038 7.670890 3.846411 2.232037 3.038854 8.449676 7.478268 2.517269 3.682763 1.791139 0.000000 3.705083 5.610518 3.694693 2.947499 2.842465 4.367646 4.990883 3.227456 3.412141 4.755438 2.195215 4.429594 4.697547 5.942698 4.626265 1.093298 2.219983 3.378350 3.823492 2.179734 4.882235 5.085477 4.917778 5.646605 2.581158 3.076484 3.920738 2.931615 4.496643 5.848983 5.018368 5.258125 3.965581 5.323681 5.407639 6.429478 6.814282 4.770984 5.145470 0.000000 3.692298 7.681747 5.556215 4.810681 5.200907 5.916126 7.048311 5.240988 5.412764 6.097612 3.411421 5.647334 6.410766 7.948351 6.450507 2.236370 1.091723 2.182257 6.263201 4.757596 6.044423 6.882074 7.224276 7.525306 4.269111 5.452249 6.040716 4.558910 5.399840 7.074229 6.091843 6.472981 4.771355 6.792401 7.343049 8.161230 8.939270 6.565988 6.603752 2.623829 0.000000 2.500764 8.457333 5.853642 5.072036 6.050758 5.585945 7.301807 6.150797 6.177167 5.717632 3.626959 5.381047 6.599276 8.301519 7.317248 3.414582 2.238754 1.088960 7.067860 6.069239 5.257614 6.664008 7.733370 7.414020 5.310559 6.666932 7.098237 5.391125 4.831928 6.404661 5.401838 6.249320 4.483096 6.934321 7.569044 8.251527 9.301042 7.765954 7.177812 4.391072 2.669368 0.000000 0.5290678 0.3087138 0.2498795 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= 228 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 12004 LenP2D= 38820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1112.28596971048 -1112.31100557127 -0.025035860795 -1112.65334407245 -0.342338501182 -1112.67318058098 -0.019836508531 -1112.69286492132 -0.019684340339 -1112.69511613402 -0.002251212700 -1112.69533502124 -0.000218887219 -1112.69535337456 -0.000018353315 -1112.69525090671 0.000102467850 -1112.69525072433 0.000000182380 -1112.69525174123 -0.000001016904 -1112.69525208163 -0.000000340400 -1112.69525212341 -0.000000041778 -1112.69525212526 -0.000000001856 -1112.69525212546 -0.000000000199 -1112.69525212549 -0.000000000030 -1112.69525212552 -0.000000000026 -1112.69525213 17 1.108569430667e+03 -5.860956032719e+03 2.002234020551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27910029e-01 -2.87971903e-01 5.92476643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006868025 0.007539476 0.050667227 -0.016609183 0.001667095 -0.013375508 -0.010518671 -0.005108026 0.006130781 -0.002639045 0.006769131 -0.001139026 -0.002897512 0.000360744 -0.008720011 -0.002135325 0.004620108 0.008768580 -0.010820153 0.022949200 -0.000727631 0.003486211 -0.014291388 -0.019459654 0.005595751 0.003302687 -0.009848575 0.008841571 0.004731069 0.006363175 -0.005935024 0.009048279 -0.008197843 0.001573112 -0.012825335 0.017785264 0.007050976 0.008896086 -0.002140283 -0.007827221 0.008666860 0.000406120 -0.000934713 -0.006559018 -0.008606265 0.009760105 -0.014218830 -0.016693134 -0.008036652 -0.000307629 -0.028699062 0.011829963 -0.010132683 0.003482546 0.008324914 -0.000926051 -0.000079133 0.002683391 0.002916945 0.001944485 0.002347642 0.000217479 -0.002906207 0.003557375 -0.000805189 -0.003008898 -0.002502990 -0.012642354 0.011160693 -0.000327283 -0.008653678 -0.004296979 -0.003610300 0.008331561 0.004037558 -0.003942649 -0.002924153 0.012554536 -0.001465118 -0.001484321 0.001882882 -0.001808367 0.000663107 0.001393591 -0.002282309 0.000181506 -0.000751161 -0.001885524 -0.001864774 -0.000948038 -0.002924518 0.000288228 -0.006246486 0.001379152 0.003988007 -0.005186637 -0.002325893 0.005841325 -0.004817384 -0.001816448 -0.002150877 0.000623479 -0.002310901 -0.000679365 0.000458834 -0.000423471 0.001053678 0.004436086 0.008628318 0.000929976 0.007644361 0.009740687 -0.001852344 0.005948532 0.001947570 -0.003780344 0.001988850 -0.002805779 0.002216289 -0.004562632 0.002812590 -0.003030147 -0.000972549 0.002357697 -0.000942328 0.003705518 0.050667227 0.008548815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.71244959126 -1112.71247084335 -0.000021252096 -1112.71247082181 0.000000021545 -1112.71247093824 -0.000000116427 -1112.71247094992 -0.000000011683 -1112.71247095460 -0.000000004681 -1112.71247095492 -0.000000000318 -1112.71247095501 -0.000000000087 -1112.71247095498 0.000000000029 -1112.71247095 9 1.107917978523e+03 -5.799697233673e+03 1.972194410638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.246075 -18.900904 -14.253690 -10.119484 -10.091689 -10.087136 -10.086955 -10.085488 -10.078570 -10.070653 -10.056918 -10.045159 -10.039687 -10.038771 -10.035532 -10.013120 -10.012405 -10.002873 -7.847684 -5.869470 -5.864594 -5.859572 -1.084205 -1.039572 -0.939732 -0.895474 -0.859635 -0.827988 -0.820819 -0.808509 -0.796412 -0.776509 -0.756132 -0.745622 -0.694456 -0.681262 -0.662770 -0.641862 -0.630717 -0.619295 -0.603143 -0.595560 -0.585238 -0.580539 -0.572836 -0.563703 -0.542148 -0.535060 -0.527590 -0.514518 -0.511561 -0.508696 -0.501929 -0.495202 -0.485163 -0.484059 -0.479975 -0.470121 -0.466592 -0.461679 -0.458614 -0.454785 -0.449558 -0.431738 -0.427551 -0.403061 -0.397423 -0.395408 -0.390478 -0.356808 -0.347159 -0.340617 -0.202092 -0.133734 -0.128370 -0.104995 -0.096910 -0.085248 -0.077899 -0.066986 -0.063836 -0.057833 -0.046615 -0.039221 -0.030998 -0.022307 -0.018758 -0.012545 -0.008246 -0.006878 -0.000599 0.004057 0.013498 0.017813 0.021747 0.028159 0.032351 0.037182 0.039481 0.042788 0.046932 0.051569 0.057942 0.068342 0.070703 0.074343 0.079299 0.084480 0.095147 0.097946 0.100176 0.103341 0.110034 0.116344 0.126596 0.144492 0.148752 0.155681 0.161201 0.165445 0.169045 0.175266 0.177898 0.182785 0.187889 0.190642 0.193065 0.203090 0.212731 0.218352 0.230349 0.236901 0.243758 0.254176 0.256229 0.263125 0.273135 0.273407 0.281216 0.291056 0.296673 0.299307 0.306982 0.318834 0.325201 0.328050 0.349718 0.354558 0.373599 0.379041 0.386560 0.395050 0.404111 0.411682 0.414218 0.447497 0.461390 0.482633 0.493270 0.513192 0.534194 0.547964 0.560289 0.600076 0.619715 0.638648 0.659377 0.672764 0.710526 0.723290 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-0.23901 -0.19744 0.02952 0.01282 0.00924 0.24223 -0.17340 -0.02496 -0.00819 -0.03738 0.05119 0.05045 0.00296 0.01511 0.02643 0.00013 -0.00953 -0.00266 -0.07487 0.01143 -0.07708 -0.00624 0.00151 -0.00156 -0.03557 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74107 1.22729 0.97855 1.00634 1.09394 0.87205 1.79746 1.79885 1.79873 0.21052 0.21019 0.21004 0.69229 0.71115 0.71352 0.53526 0.58397 0.53568 1.13244 0.85930 0.95407 0.90042 1.18259 1.09107 1.12615 0.37792 0.26218 0.31172 1.15962 0.83066 0.83274 0.83031 0.97824 0.97910 0.97268 0.25886 0.16991 0.13836 1.17464 0.81362 0.73826 0.58218 0.69489 0.84918 0.91800 -0.12199 -0.06327 -0.08830 1.17427 0.81412 0.71958 0.68563 0.90724 0.90127 0.85963 0.18361 0.17158 0.11146 1.17426 0.81412 0.71810 0.69946 0.91081 0.87834 0.88315 0.15141 0.16822 0.15282 1.17434 0.81406 0.73622 0.63360 0.81015 0.84080 0.97811 0.03654 0.10601 0.21067 1.17432 0.81404 0.73517 0.64027 0.92433 0.89664 0.81394 0.10192 0.14693 0.09434 1.17428 0.81420 0.72115 0.65396 0.86977 0.88006 0.90964 0.13286 0.10826 0.13729 1.17428 0.81421 0.72151 0.64682 0.86995 0.89106 0.89851 0.13512 0.13891 0.10496 1.17438 0.81390 0.72731 0.66456 0.85862 0.88560 0.83695 0.06719 0.17406 0.02724 1.17425 0.81419 0.73368 0.72749 0.97868 0.90081 0.80645 0.20191 0.16603 0.10277 1.17427 0.81428 0.72200 0.63314 0.93162 0.88572 0.84787 0.21468 0.12230 0.05216 1.17437 0.81414 0.73976 0.64429 0.89372 0.89957 0.80733 0.12181 0.16387 0.09798 1.17436 0.81414 0.73944 0.64886 0.78811 0.82623 0.98827 0.06138 0.08098 0.23935 1.17439 0.81404 0.75314 0.55259 0.84795 0.84067 0.92484 0.15326 0.09430 0.12895 1.17440 0.81418 0.75810 0.48179 0.84657 0.86266 0.90602 0.12036 0.17005 0.01074 1.17447 0.81412 0.76417 0.64805 0.86747 0.82261 0.89341 0.22012 0.18249 0.08599 0.51432 0.26675 0.51741 0.26393 0.51427 0.26121 0.51610 0.25160 0.51265 0.21921 0.51114 0.22953 0.50914 0.21030 0.51321 0.20739 0.51207 0.25868 0.51227 0.25218 0.51203 0.25107 0.51198 0.25846 0.50979 0.22477 0.51100 0.23115 0.50676 0.20356 0.51191 0.24694 0.51251 0.28501 0.51239 0.27432 0.50935 0.22078 0.50949 0.22128 0.51260 0.26597 0.51157 0.21943 0.50706 0.22190 0.50233 0.20649 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 41 42 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.283095 -0.197870 -0.150479 0.502787 -0.528373 -0.550697 -0.340515 -0.341897 -0.401468 -0.395336 -0.229814 -0.606256 -0.398029 -0.356831 -0.361125 -0.284147 -0.144865 -0.472902 0.218930 0.218661 0.224523 0.232296 0.268136 0.259325 0.280553 0.279403 0.229250 0.235547 0.236906 0.229560 0.265440 0.257845 0.289685 0.241147 0.202480 0.213295 0.269869 0.269227 0.221433 0.268997 0.271036 0.291175 1.00000 -4.44228082e-01 -3.29028927e-01 5.28958650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1291 -0.8363 1.3445 1.9447 -96.4360 -93.7231 -102.3406 -4.5848 -7.3891 1.5791 1.0639 3.7768 -4.8407 -4.5848 -7.3891 1.5791 2.8421 2.4327 -40.4319 3.7353 -22.8860 22.1945 -14.8533 -5.6081 -17.6355 -5.1337 -3500.2506 -1828.9594 -881.2041 -231.4173 -130.2529 -55.5026 61.7498 -50.7881 59.4081 -713.9020 -694.2183 -429.5310 13.4728 -8.5627 -17.1003 0 -1112.712471 3.547E-9 3.654E-5 0.7909997,2.8079624,-3.598962,-3.4086722,-5.4936442,1.1739951 C01 [X(C15H24N1O1S1)] -0.5424439 -0.318039 0.3222966 @ 0.000070090 -0.000000914 0.000133943 -0.000046805 0.000068088 -0.000014801 -0.000002414 0.000051903 0.000016887 -0.000032487 -0.000079860 0.000108346 -0.000011767 0.000032979 -0.000000976 -0.000001664 -0.000000947 -0.000027638 0.000058192 -0.000100476 -0.000036355 -0.000038922 -0.000005451 -0.000004319 0.000003919 0.000034207 0.000042854 -0.000018113 -0.000004182 0.000030080 -0.000066770 0.000064652 -0.000187122 -0.000012336 0.000039465 -0.000064862 -0.000005580 -0.000039568 -0.000001641 -0.000030678 0.000012745 -0.000027406 0.000091938 -0.000087585 -0.000018114 0.000002422 0.000007182 0.000058217 0.000047540 -0.000031895 0.000024417 -0.000027216 -0.000003960 -0.000029618 -0.000005326 -0.000014217 -0.000019259 0.000015980 0.000002892 -0.000003746 -0.000036122 -0.000012207 0.000009937 -0.000002671 0.000005297 0.000000181 0.000005064 0.000017885 0.000013096 -0.000012897 0.000020711 -0.000016817 0.000014181 0.000013447 -0.000005138 0.000011644 -0.000020817 -0.000006496 0.000017282 0.000003875 0.000006246 0.000005483 -0.000002954 0.000005563 0.000000431 0.000020990 0.000018774 -0.000010312 -0.000002214 0.000017231 -0.000000158 -0.000009352 0.000002063 -0.000006596 -0.000015089 -0.000004600 -0.000005994 -0.000007277 0.000011165 -0.000007139 0.000020108 0.000009365 -0.000003028 0.000014672 0.000008593 0.000007940 -0.000007585 -0.000008846 0.000000537 -0.000024402 -0.000026407 0.000017245 0.000004390 -0.000016981 -0.000011602 -0.000006029 -0.000019415 0.000032514 -0.000001183 -0.000015128 -0.000005793 0.000016742 -0.000008110 -0.000000011 0.000025932 0.000046839 242.2315999999999 AuxInfo=1/0/N:12,13,9,10,17,16,5,6,7,8,14,15,18,11,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,16.4/rA:42SON4CCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s1s4;s3;s9s10;s2s7;s2s8;s11;s16;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210778 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 1 1 AuxInfo=1/0/N:12,13,9,10,17,16,5,6,7,8,14,15,18,11,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,16.4/rA:42SON4CCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s1s4;s3;s9s10;s2s7;s2s8;s11;s16;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7782.inp" -scrdir="/scratch/" chk=000210778-Freq.chk nprocshared=4 mem=7GB #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 000210778 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000493 0.000119 0.120802 0.026678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.255619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.8723981001 236 540 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:12,13,9,10,17,16,5,6,7,8,14,15,18,11,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,16.4/rA:42SON4CCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s1s4;s3;s9s10;s2s7;s2s8;s11;s16;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.674710 0.000000 3.792989 2.974361 0.000000 2.911269 4.525854 1.753566 0.000000 4.188652 4.678404 2.676349 1.553883 0.000000 3.152560 5.351132 2.652640 1.550567 2.536753 0.000000 5.075789 2.490282 1.539667 2.724833 3.217769 3.037209 0.000000 4.568028 2.462387 1.537200 2.684613 3.031801 3.984216 2.491150 0.000000 4.501163 6.212012 4.091036 2.567767 1.556609 2.968127 4.580509 4.544434 0.000000 3.556080 6.736808 4.079528 2.571013 2.981461 1.556677 4.462427 5.229592 2.533297 0.000000 1.825481 5.394578 2.615192 1.502955 2.531657 2.560469 3.971462 3.128264 3.154412 3.177407 0.000000 3.405411 3.693564 1.519970 2.665782 3.985349 3.164639 2.498617 2.499862 5.227209 4.634726 2.961083 0.000000 4.660974 6.844535 4.558460 3.015663 2.565497 2.555326 4.786795 5.420480 1.541769 1.541780 3.780234 5.501596 0.000000 6.239404 1.463075 2.569237 4.122296 4.539951 4.546797 1.545245 2.880534 5.991585 6.002266 5.182638 3.113338 6.301029 0.000000 5.819474 1.466363 2.557930 4.091530 4.430333 5.192421 2.896215 1.538066 5.978094 6.564402 4.578050 3.078000 6.783323 2.395649 0.000000 2.642714 5.843245 3.494601 2.614231 3.040075 3.873290 4.915648 3.394758 3.540997 4.274847 1.396207 3.920535 4.552415 5.959000 4.822492 0.000000 2.639017 7.022509 4.658889 3.842771 4.427982 4.873649 6.148650 4.572897 4.705716 5.122586 2.385803 4.710735 5.576371 7.132940 5.865812 1.437407 0.000000 1.786085 7.494648 4.870483 4.040695 4.981953 4.696770 6.329412 5.148155 5.194005 4.916728 2.567057 4.569628 5.715053 7.366019 6.391501 2.357526 1.385941 0.000000 5.053868 4.253341 2.799570 2.193065 1.106258 2.804721 2.771407 3.210937 2.165681 3.373908 3.475010 4.237671 2.814420 4.033099 4.359299 4.081712 5.488420 6.001546 0.000000 4.550870 4.556864 2.963410 2.216484 1.102709 3.513715 3.684308 2.733591 2.172614 3.983193 2.742856 4.287238 3.503301 4.762245 4.122320 2.744335 4.158144 4.986763 1.781463 0.000000 2.763271 5.674901 2.910870 2.212350 3.515417 1.105635 3.387616 4.350387 3.981592 2.182528 2.797213 2.851354 3.503770 4.750052 5.430778 4.191654 4.958001 4.497093 3.825172 4.388755 0.000000 4.211409 5.012336 2.784242 2.184524 2.784340 1.104698 2.562490 4.150242 3.332170 2.154005 3.493808 3.468333 2.776979 4.053568 5.161786 4.748004 5.861546 5.760400 2.596885 3.811627 1.787390 0.000000 5.527599 2.773265 2.141479 2.795399 2.726902 3.155944 1.100324 2.780051 4.024073 4.334092 4.191593 3.428022 4.301850 2.171952 3.336989 5.023099 6.373076 6.705475 1.976284 3.209294 3.812632 2.549364 0.000000 5.034414 3.431110 2.156616 2.988562 3.708363 2.723653 1.101367 3.440079 4.846175 4.150395 4.252063 2.647288 4.702549 2.178437 3.862497 5.401699 6.543875 6.508188 3.278304 4.398250 2.872096 2.071335 1.798413 0.000000 4.090008 3.430399 2.146764 2.872784 3.357678 4.296018 3.440331 1.101955 4.709623 5.418113 2.743793 2.678176 5.692804 3.883816 2.200015 2.680166 3.681879 4.343554 3.845209 2.902930 4.558605 4.713364 3.773313 4.264526 0.000000 5.094846 2.671978 2.136258 2.789844 2.529099 4.134701 2.735692 1.099759 4.023345 5.187082 3.419650 3.431362 5.059203 3.238745 2.147742 3.535556 4.859611 5.611955 2.584147 2.027758 4.746283 4.204244 2.568463 3.758286 1.800232 0.000000 5.564365 6.554849 4.838354 3.507853 2.169520 3.961475 5.164673 5.077867 1.105314 3.498941 4.127679 6.109795 2.191103 6.471205 6.426920 4.296121 5.470924 6.115807 2.453141 2.466589 5.017730 4.137529 4.422311 5.526365 5.306253 4.352010 0.000000 4.070856 6.801555 4.485410 2.852635 2.189896 3.397559 5.266839 4.831493 1.106192 2.825291 2.870810 5.442725 2.180868 6.661247 6.343265 2.974339 3.930113 4.460967 3.081610 2.487651 4.241464 4.034207 4.856969 5.547802 4.740582 4.414330 1.777680 0.000000 2.928719 7.313915 4.479625 2.861838 3.412969 2.197366 5.162829 5.519707 2.830690 1.105510 2.904526 4.848872 2.182378 6.675342 6.932857 3.866029 4.452050 4.122011 4.072580 4.241019 2.513092 3.078230 5.134217 4.920257 5.486930 5.554151 3.847493 2.674239 0.000000 4.229381 7.386915 4.817758 3.509404 3.974285 2.170118 4.978934 6.102822 3.498960 1.105247 4.157103 5.220795 2.191481 6.482959 7.340002 5.320389 6.080971 5.709856 4.181597 5.020750 2.473103 2.448053 4.894804 4.443169 6.359770 6.108072 4.350465 3.844106 1.775367 0.000000 3.196506 4.495369 2.154067 2.799582 4.253678 2.728146 2.798053 3.455124 5.284577 4.160745 3.172671 1.098914 5.251534 3.619446 4.094104 4.367604 5.070956 4.672940 4.481054 4.787748 2.101410 3.038236 3.715076 2.497063 3.658792 4.259538 6.247641 5.521286 4.396607 4.557300 0.000000 4.430503 3.278580 2.157557 3.644711 4.817846 4.101544 2.665955 2.794795 6.162283 5.622733 4.013061 1.098997 6.445225 2.695097 2.776322 4.850098 5.608794 5.497689 4.906516 5.040468 3.768002 4.201761 3.712269 2.850196 3.107316 3.794059 6.975105 6.447974 5.909963 6.138501 1.787824 0.000000 2.867769 4.333262 2.151376 2.906133 4.244363 3.639216 3.451373 2.674965 5.394571 4.932967 2.619115 1.098128 5.822104 4.033059 3.378186 3.339184 3.885450 3.721059 4.733327 4.374388 3.288823 4.195958 4.265224 3.697180 2.382565 3.655954 6.306135 5.390561 4.907819 5.616925 1.794411 1.793811 0.000000 5.234308 7.930536 5.623896 4.010787 3.520718 3.514116 5.890411 6.441232 2.181021 2.182023 4.543623 6.508127 1.104784 7.404330 7.839483 5.175201 6.037280 6.143149 3.821588 4.333252 4.341010 3.788778 5.387413 5.772010 6.632288 6.047746 2.545527 2.488203 2.488747 2.549635 6.210663 7.484264 6.752595 0.000000 5.478749 6.639857 4.699390 3.444691 2.858670 2.846419 4.564044 5.600394 2.183682 2.184244 4.514292 5.745141 1.108905 6.015428 6.817553 5.356547 6.493444 6.654848 2.658254 3.841490 3.832711 2.614917 3.937969 4.421620 6.067911 5.167303 2.497314 3.095531 3.096441 2.496585 5.482146 6.573565 6.245472 1.775483 0.000000 6.247153 2.123240 2.928827 4.582670 5.288662 4.898082 2.213282 3.354811 6.726079 6.428440 5.467668 2.896024 6.951554 1.110023 2.699108 6.299706 7.325837 7.404162 4.916209 5.536093 4.849924 4.497779 3.105543 2.495937 4.182431 3.983312 7.318663 7.307752 7.023545 6.838666 3.340061 2.152070 3.811586 8.050387 6.738047 0.000000 7.147969 2.060021 3.498873 4.866827 5.096153 5.098823 2.163012 3.845170 6.455964 6.464760 6.071557 4.114993 6.644934 1.101845 3.326413 6.885133 8.115095 8.352277 4.385362 5.388574 5.368969 4.399412 2.435743 2.544017 4.897946 3.994637 6.826916 7.247651 7.259242 6.835636 4.465263 3.699811 5.087340 7.727271 6.181341 1.790309 0.000000 6.524034 2.061043 3.495726 4.838910 4.949190 6.079522 3.877498 2.161959 6.456768 7.359641 5.187340 4.072719 7.435116 3.324563 1.101559 5.154550 6.147066 6.850900 4.911804 4.414528 6.392043 6.085891 4.128887 4.897750 2.547103 2.445382 6.778322 6.762966 7.679513 8.204144 5.124633 3.798264 4.193957 8.452501 7.493909 3.679438 4.109665 0.000000 5.775508 2.129267 2.892302 4.527503 5.169000 5.506514 3.331261 2.217660 6.691822 6.956945 4.838846 2.826372 7.390892 2.690311 1.109313 5.150997 6.002668 6.353221 5.183458 4.947899 5.523741 5.542831 4.035355 4.096746 2.567873 3.097386 7.258776 6.980597 7.254038 7.670891 3.846412 2.232038 3.038854 8.449676 7.478268 2.517269 3.682763 1.791139 0.000000 3.705082 5.610518 3.694693 2.947498 2.842465 4.367646 4.990883 3.227456 3.412141 4.755437 2.195215 4.429594 4.697547 5.942698 4.626265 1.093298 2.219983 3.378350 3.823491 2.179734 4.882235 5.085478 4.917778 5.646605 2.581158 3.076484 3.920738 2.931615 4.496643 5.848983 5.018369 5.258125 3.965581 5.323681 5.407639 6.429478 6.814282 4.770984 5.145470 0.000000 3.692298 7.681748 5.556215 4.810681 5.200907 5.916126 7.048311 5.240988 5.412764 6.097611 3.411421 5.647334 6.410766 7.948351 6.450507 2.236371 1.091723 2.182257 6.263201 4.757597 6.044423 6.882074 7.224275 7.525306 4.269112 5.452250 6.040716 4.558910 5.399840 7.074229 6.091843 6.472981 4.771355 6.792401 7.343049 8.161230 8.939269 6.565989 6.603752 2.623830 0.000000 2.500764 8.457333 5.853643 5.072036 6.050758 5.585944 7.301807 6.150796 6.177167 5.717632 3.626959 5.381047 6.599276 8.301519 7.317248 3.414582 2.238753 1.088960 7.067860 6.069239 5.257614 6.664008 7.733369 7.414020 5.310559 6.666932 7.098237 5.391126 4.831928 6.404662 5.401838 6.249319 4.483096 6.934321 7.569044 8.251527 9.301041 7.765954 7.177812 4.391072 2.669368 0.000000 C15H24NOS(1+) 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 0 0 242.2315999999999 AuxInfo=1/0/N:12,13,9,10,17,16,5,6,7,8,14,15,18,11,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,16.4/rA:42SON4CCCCCCCC3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s1s4;s3;s9s10;s2s7;s2s8;s11;s16;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5290678 0.3087138 0.2498795 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= 12880 NPrTT= 63284 LenC2= 12004 LenP2D= 38820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1112.30941562524 -1112.30270480557 0.006710819677 -1112.66080212170 -0.358097316129 -1112.68535769553 -0.024555573835 -1112.70729789875 -0.021940203216 -1112.71184293854 -0.004545039790 -1112.71223875032 -0.000395811783 -1112.71227128524 -0.000032534916 -1112.71257531349 -0.000304028252 -1112.71257598780 -0.000000674317 -1112.71257635218 -0.000000364376 -1112.71257659924 -0.000000247059 -1112.71257664386 -0.000000044620 -1112.71257664532 -0.000000001461 -1112.71257664560 -0.000000000277 -1112.71257664563 -0.000000000033 -1112.71257664565 -0.000000000018 -1112.71257665 17 1.107917486561e+03 -5.799696910862e+03 1.972194449555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730668. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.67D+02 1.02D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 5.70D+01 1.75D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.01D-01 3.48D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 9.07D-05 6.93D-04. 63 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.11D-09 5.52D-06. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.69D-13 5.75D-08. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.37D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 573 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.789 18.080 176.528 -0.511 -7.172 160.942 325.505 62.057 303.225 10.523 -20.260 334.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4304.600S 2017-11-20T17:31:01.000+01:00 -88.24608 -18.90092 -14.25368 -10.11949 -10.09170 -10.08715 -10.08696 -10.08549 -10.07856 -10.07065 -10.05690 -10.04516 -10.03969 -10.03877 -10.03552 -10.01313 -10.01241 -10.00289 -7.84769 -5.86947 -5.86459 -5.85957 -1.08422 -1.03957 -0.93973 -0.89548 -0.85963 -0.82799 -0.82082 -0.80851 -0.79641 -0.77651 -0.75613 -0.74562 -0.69446 -0.68126 -0.66277 -0.64186 -0.63072 -0.61930 -0.60314 -0.59555 -0.58524 -0.58055 -0.57284 -0.56371 -0.54215 -0.53506 -0.52759 -0.51452 -0.51156 -0.50869 -0.50192 -0.49520 -0.48516 -0.48406 -0.47997 -0.47012 -0.46659 -0.46168 -0.45861 -0.45478 -0.44956 -0.43174 -0.42755 -0.40306 -0.39742 -0.39541 -0.39048 -0.35681 -0.34716 -0.34061 -0.20209 -0.13373 -0.12837 -0.10500 -0.09691 -0.08525 -0.07789 -0.06698 -0.06384 -0.05784 -0.04662 -0.03922 -0.03099 -0.02231 -0.01876 -0.01255 -0.00825 -0.00688 -0.00060 0.00405 0.01350 0.01781 0.02175 0.02815 0.03235 0.03718 0.03948 0.04278 0.04693 0.05157 0.05793 0.06834 0.07070 0.07434 0.07930 0.08448 0.09514 0.09795 0.10017 0.10334 0.11003 0.11634 0.12660 0.14450 0.14875 0.15568 0.16120 0.16546 0.16905 0.17526 0.17791 0.18279 0.18789 0.19064 0.19308 0.20308 0.21272 0.21835 0.23034 0.23687 0.24376 0.25417 0.25623 0.26314 0.27313 0.27340 0.28121 0.29105 0.29667 0.29930 0.30697 0.31883 0.32521 0.32805 0.34972 0.35455 0.37357 0.37901 0.38656 0.39507 0.40413 0.41163 0.41425 0.44744 0.46137 0.48265 0.49327 0.51314 0.53419 0.54798 0.56030 0.60006 0.61977 0.63866 0.65938 0.67278 0.71054 0.72327 0.73521 0.75568 0.76545 0.77596 0.78172 0.79490 0.80588 0.81432 0.82486 0.84512 0.87332 0.87931 0.89221 0.90665 0.91035 0.91790 0.93997 0.96006 0.96967 0.98743 0.99055 1.00846 1.01484 1.02084 1.02971 1.04155 1.05912 1.07653 1.07970 1.08451 1.11883 1.13348 1.14167 1.16687 1.18765 1.20445 1.21398 1.24684 1.29725 1.32764 1.36358 1.37467 1.45319 1.58697 5.00937 5.02237 5.16225 7.35515 22.23413 22.32026 22.37522 22.39419 22.42030 22.43278 22.47261 22.48185 22.49271 22.51056 22.52379 22.55973 22.56699 22.57656 22.61404 31.34105 41.38346 191.62102 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 41 42 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.283202 -0.197825 -0.150327 0.502492 -0.528132 -0.550669 -0.340789 -0.341967 -0.401643 -0.395526 -0.229792 -0.606104 -0.397980 -0.356856 -0.361172 -0.284295 -0.144799 -0.472889 0.218910 0.218636 0.224506 0.232385 0.268205 0.259390 0.280556 0.279432 0.229274 0.235607 0.236956 0.229596 0.265398 0.257810 0.289644 0.241156 0.202507 0.213333 0.269882 0.269250 0.221434 0.269041 0.271016 0.291147 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C C C C C C C C C C 0.283202 -0.197825 -0.150327 0.502492 -0.090586 -0.093778 0.186806 0.218021 0.063238 0.071026 -0.229792 0.206749 0.045683 0.126359 0.129512 -0.015254 0.126217 -0.181742 1.00000 5.54587202e-01 -3.11818683e-01 -3.07272834e-01 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