Gaussian 16 GINC-C10-45 INGALSC TpBr3Ir-o-tol2-H-H ES64L-G16RevC.01 24-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 44 44 (5D, 7F) def2SVP RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1198.3754000000001 0 1 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;41,33,28,32,29,31,30;1;38;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:44nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3CC3C3C3C3H2HHHHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s1s29;s31;s32;s33;s1;s1;s28;s30;s41;s41;s41;/rC:17.4047,3.4641,12.4202;17.5694,2.3905,15.3505;18.0793,3.3962,14.6012;15.3821,1.8468,14.1747;15.3742,2.8003,13.2177;17.5317,.7049,13.4828;17.9284,1.4879,12.4454;18.9096,4.079,15.3785;18.9372,3.5358,16.6774;18.0686,2.457,16.6049;14.1046,3.0506,12.9264;13.2461,2.2572,13.7093;14.113,1.5027,14.488;18.613,.7195,11.5959;18.6716,-.5982,12.0798;17.9732,-.5551,13.2779;16.7248,1.2789,14.6872;16.5194,.398,15.4736;11.3893,2.2218,13.7001;19.917,4.1167,18.1447;19.4984,-2.0621,11.2925;17.6148,1.2739,17.964;19.9177,5.5139,14.7659;17.6681,-1.9633,14.4488;19.3545,1.3442,10.0173;13.6687,.2271,15.7628;13.6054,4.2901,11.6306;16.414,6.182,13.77;17.0348,5.7697,12.584;17.8904,6.6404,11.8986;18.1642,7.8979,12.4257;17.5721,8.2928,13.6254;16.6971,7.4378,14.2963;16.5144,4.9663,11.9281;18.8385,8.5775,11.8967;17.7873,9.2828,14.0387;16.228,7.7562,15.2316;18.8273,3.856,11.8607;17.0078,3.3592,10.8895;15.7247,5.5334,14.2691;18.5175,6.1904,10.566;18.2134,6.8565,9.7858;19.5841,6.2042,10.6511;18.1909,5.198,10.3352;/R:/0/N:41,32,33,31,28,30,9,12,15,10,13,16,8,11,14,29,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,34/E:(7,8,9)(10,11,12)(13,14,15)(18,19,20)(21,22,23)(24,25,26)(28,29,30)(31,32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,27.7,34.2 g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/ingalsc/TpBr3Ir-o-tol2-H-H/Gau-534981.inp" -scrdir="/cluster/work/users/ingalsc/TpBr3Ir-o-tol2-H-H/" LindaWorkers=c10-45-ib NProcShared=40 mem=25GB chk=TpBr3Ir-o-tol2-H-H.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solv 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,53=12/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=12,74=-54,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=12/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TpBr3Ir-o-tol2-H-H 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 44 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 12 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0 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 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. 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 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 29 30 30 31 31 32 32 33 41 41 41 3 5 7 29 34 38 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 40 30 34 31 41 32 35 33 36 37 42 43 44 2.2839 2.2802 2.0446 2.3408 1.8142 1.5782 1.5847 1.3539 1.3518 1.5457 1.3266 1.351 1.3517 1.5453 1.3265 1.3589 1.3508 1.5592 1.3344 1.4082 1.8575 1.3869 1.8575 1.8581 1.4069 1.8614 1.3882 1.8571 1.8573 1.405 1.8526 1.3875 1.8564 1.8566 1.1987 1.4007 1.3907 1.07 1.4 1.1603 1.3908 1.54 1.3949 1.0938 1.3953 1.0941 1.0937 1.07 1.07 1.07 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 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 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 3 3 5 5 5 5 7 7 7 29 29 34 34 38 3 3 10 1 1 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 30 30 30 42 42 43 1 1 1 1 1 1 1 1 1 1 1 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 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 41 41 41 41 41 41 5 7 29 34 38 7 29 34 39 34 38 39 38 39 38 39 39 10 17 17 2 8 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 40 40 28 30 30 34 34 31 41 41 32 35 35 33 36 36 32 37 37 42 43 44 43 44 44 85.4357 83.3293 90.523 115.3794 94.5685 86.6974 96.9831 84.203 95.4816 158.3369 90.7703 90.6922 85.5662 95.3481 98.0808 70.7248 84.2461 109.7555 120.1665 129.4531 116.0626 136.8126 107.0829 109.7814 119.9581 130.1898 116.6177 136.1061 107.1143 109.042 121.912 129.0317 119.4422 132.854 107.6954 110.7423 122.9568 126.2697 103.8652 128.1893 127.9439 108.5429 123.8663 127.5894 110.8223 122.3565 126.819 103.7452 128.1734 128.0811 108.5349 123.9583 127.5065 110.0135 123.6167 126.3695 104.3154 127.7425 127.9421 108.9336 123.9271 127.1392 110.6631 108.2684 109.9134 109.1939 109.8014 108.9618 119.7386 120.1307 120.1307 114.7873 118.7985 120.1529 118.9296 115.3322 119.8087 119.3955 120.7957 119.8929 119.9874 120.1188 120.4154 119.8389 119.7433 119.9343 119.9477 120.1165 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 A95 A96 A97 A98 A99 A100 3 5 7 3 5 7 1 1 1 1 1 1 39 38 29 39 38 29 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 180.9173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0042 173.8523 186.0582 177.4426 175.8363 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 5 5 7 7 29 29 34 34 38 38 3 3 7 7 29 29 34 34 39 39 3 3 5 5 34 34 38 38 39 39 3 3 5 5 38 38 39 39 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 33 40 40 40 29 29 40 40 1 1 28 28 34 34 29 29 41 41 29 29 29 31 31 31 30 30 35 35 31 31 36 36 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 29 29 33 33 33 33 30 30 30 30 30 30 31 31 31 31 41 41 41 41 41 41 32 32 32 32 33 33 33 33 2 8 2 8 2 8 2 8 2 8 4 11 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 6 14 28 30 28 30 28 30 28 30 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 34 1 30 34 32 37 32 37 31 41 31 41 31 41 32 35 32 35 42 43 44 42 43 44 33 36 33 36 28 37 28 37 37.52 -145.2112 -49.68 127.5888 134.4837 -48.2475 118.8919 -63.8393 -139.9225 37.3462 -41.8809 143.4681 41.6816 -132.9694 -131.8492 53.4998 -158.0031 27.3458 132.0609 -42.5901 45.8227 -135.3758 -39.9621 138.8395 -105.1687 73.6329 140.3324 -40.866 -135.4131 43.3885 -42.1843 110.0957 43.2813 -164.4387 -136.7261 15.5539 139.4887 -68.2314 178.9077 0.8629 7.1397 -170.9052 -0.2955 179.3073 170.4791 -9.9181 -67.7251 51.9126 170.8288 122.3255 -118.0368 0.8795 -178.5351 -0.4502 -1.1018 176.9832 -176.3796 -0.2574 0.8658 176.988 -0.0077 -179.8445 -176.8832 3.28 62.3196 -56.7602 -176.1683 -121.0742 119.846 0.4379 175.4223 -4.0705 0.4251 -179.0678 179.1599 0.0821 -2.102 178.8202 -0.112 179.7481 -178.733 1.1271 -59.262 61.2947 -178.7787 119.2024 -120.2409 -0.3143 -178.9256 0.8801 -0.0211 179.7847 0.9069 -179.5338 -177.1 2.4592 -0.353 -179.9368 -179.9137 0.5025 -0.4201 179.7777 179.0448 -0.7575 0.2504 -179.9203 -179.9471 -0.1178 -0.0449 -179.9926 -179.844 0.2083 0.0947 -179.7597 -179.9578 0.1878 149.0047 -2.8696 -155.2995 -30.9953 177.1304 24.7005 1.5263 -178.907 -178.4737 1.093 -148.243 31.7661 2.5228 -177.4682 155.8961 -24.0948 -0.8327 179.5162 179.1581 -0.493 119.686 -120.314 -0.314 -60.3048 59.6952 179.6952 -0.5071 -179.9337 179.1436 -0.283 0.1573 -179.4086 179.5844 0.0185 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|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 0.10000e-02 0.10000e-05 F 44 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00173 0.00244 0.00326 0.00475 0.00515 0.00634 0.00700 0.00908 0.01341 0.01385 0.01403 0.01416 0.01585 0.01643 0.01731 0.01755 0.01811 0.01911 0.02008 0.02035 0.02246 0.02277 0.02436 0.02449 0.02501 0.02538 0.02591 0.02728 0.02851 0.03057 0.03118 0.03295 0.03713 0.03982 0.04196 0.04471 0.04498 0.04518 0.04597 0.04747 0.04892 0.04962 0.05259 0.05449 0.05774 0.06160 0.06442 0.07112 0.08830 0.09866 0.10244 0.10635 0.10930 0.10937 0.11227 0.11580 0.11757 0.12254 0.13132 0.13894 0.14647 0.14831 0.15082 0.15311 0.16721 0.16784 0.16928 0.17152 0.17437 0.17846 0.18194 0.18302 0.18512 0.18773 0.18886 0.18999 0.19192 0.19715 0.20054 0.20349 0.20885 0.21144 0.21394 0.21846 0.23170 0.23218 0.23337 0.24007 0.24202 0.24428 0.24678 0.25230 0.26080 0.26689 0.27742 0.28518 0.29919 0.32373 0.33474 0.34019 0.35465 0.35614 0.35780 0.37310 0.38050 0.40627 0.40663 0.40726 0.40815 0.41198 0.41704 0.42604 0.44199 0.44564 0.44756 0.45556 0.45931 0.46273 0.46677 0.48004 0.50017 0.52694 0.55377 0.55750 0.55987 -3.64278405e-09 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 R45 R46 R47 R48 R49 R50 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 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 4.30531 4.30063 3.86073 4.46323 3.45701 2.98166 2.99616 2.55749 2.55460 2.92086 2.50620 2.55321 2.55467 2.92091 2.50655 2.56844 2.55255 2.94668 2.52168 2.66113 3.51080 2.62123 3.51022 3.51106 2.65896 3.51686 2.62333 3.50956 3.51007 2.65525 3.50111 2.62174 3.50829 3.50849 2.26518 2.64951 2.62316 2.06910 2.65946 2.18722 2.64484 2.82186 2.62934 2.07020 2.63654 2.06787 2.06623 2.08038 2.08754 2.08110 1.50086 1.45697 1.56394 2.01221 1.63676 1.50581 1.67658 1.49119 1.65671 2.77194 1.58183 1.58221 1.51881 1.67882 1.70056 1.23412 1.48327 1.91515 2.09386 2.26302 2.02938 2.38264 1.87005 1.91570 2.09557 2.27008 2.03312 2.37898 1.86991 1.90313 2.12683 2.25295 2.08376 2.31977 1.87958 1.93228 2.14530 2.20520 1.81282 2.23716 2.23317 1.89434 2.16177 2.22707 1.93388 2.13501 2.21428 1.81088 2.23692 2.23538 1.89437 2.16312 2.22569 1.91998 2.15790 2.20529 1.82081 2.23010 2.23227 1.90127 2.16295 2.21896 1.93493 1.88757 1.91986 1.90404 1.91336 1.90360 2.09987 2.08519 2.09806 1.94449 2.12358 2.11053 2.06825 2.00918 2.05328 2.13054 2.09927 2.11827 2.07418 2.09073 2.10210 2.08823 2.09277 2.08092 2.09881 2.10333 1.94221 1.93156 1.95675 1.87373 1.89805 1.85770 3.15758 3.13763 3.02091 3.24548 3.08761 3.09261 0.65232 -2.54822 -0.86092 2.22172 2.32965 -0.87089 2.10156 -1.09898 -2.43529 0.64736 -0.70280 2.49894 0.75823 -2.32321 -2.25925 0.94249 -2.72387 0.47787 2.33490 -0.74654 0.79580 -2.36160 -0.71191 2.41387 -1.88367 1.24210 2.43174 -0.72567 -2.36807 0.75771 -0.78439 1.88490 0.71535 -2.89854 -2.42160 0.24769 2.38462 -1.22928 3.11094 0.01179 0.11426 -2.98490 -0.00256 3.13561 2.97582 -0.16920 -1.17107 0.91564 2.99299 2.14801 -2.04847 0.02889 -3.10281 0.00983 -0.01653 3.09611 -3.10304 -0.00491 -0.02011 3.07801 -0.00013 -3.13749 -3.07537 0.07046 1.10873 -0.96808 -3.05152 -2.10503 2.10135 0.01791 3.09336 -0.04170 0.00810 -3.12696 3.13230 0.00287 -0.03221 3.12154 -0.00331 3.13355 -3.11982 0.01704 -1.03960 1.06646 -3.12724 2.07407 -2.10304 -0.01356 -3.12846 0.00979 -0.00133 3.13692 0.01468 -3.13482 -3.09673 0.03695 -0.00705 3.13813 -3.14076 0.00442 -0.00799 3.13662 3.12670 -0.01187 0.00475 -3.14126 -3.13985 -0.00268 -0.00064 -3.14129 -3.13878 0.00375 0.00239 -3.13428 -3.14014 0.00637 2.61219 -0.06113 -2.72568 -0.51721 3.09265 0.42811 0.03863 -3.11990 -3.11525 0.00941 -2.58255 0.54454 0.04268 -3.11342 2.72237 -0.43373 -0.00342 -3.14060 -3.13078 0.01523 2.65772 -1.54358 0.52760 -0.49875 1.58313 -2.62887 -0.01810 3.13823 3.11904 -0.00783 0.00041 -3.12421 3.12723 0.00261 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00004 -0.00004 -0.00006 -0.00000 -0.00003 -0.00000 -0.00003 -0.00006 -0.00012 -0.00005 -0.00011 -0.00006 -0.00012 -0.00007 -0.00012 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00007 -0.00010 0.00000 -0.00001 0.00010 0.00009 0.00005 0.00005 0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00001 -0.00006 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00008 0.00001 -0.00004 0.00004 0.00003 0.00009 0.00009 0.00028 0.00026 0.00027 0.00022 0.00020 0.00021 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00003 -0.00001 4.30538 4.30063 3.86074 4.46322 3.45706 2.98167 2.99615 2.55749 2.55460 2.92084 2.50620 2.55321 2.55467 2.92090 2.50656 2.56844 2.55255 2.94668 2.52168 2.66113 3.51080 2.62123 3.51022 3.51106 2.65896 3.51686 2.62333 3.50956 3.51007 2.65525 3.50111 2.62174 3.50829 3.50849 2.26518 2.64952 2.62316 2.06910 2.65947 2.18723 2.64486 2.82185 2.62934 2.07020 2.63653 2.06787 2.06623 2.08038 2.08752 2.08109 1.50087 1.45696 1.56394 2.01223 1.63676 1.50579 1.67654 1.49121 1.65670 2.77192 1.58184 1.58220 1.51885 1.67884 1.70054 1.23411 1.48327 1.91516 2.09386 2.26302 2.02937 2.38265 1.87004 1.91571 2.09557 2.27007 2.03312 2.37899 1.86991 1.90313 2.12683 2.25295 2.08376 2.31977 1.87957 1.93228 2.14531 2.20519 1.81282 2.23716 2.23317 1.89433 2.16178 2.22706 1.93388 2.13502 2.21426 1.81088 2.23692 2.23538 1.89437 2.16311 2.22569 1.91998 2.15790 2.20529 1.82081 2.23010 2.23227 1.90127 2.16295 2.21896 1.93494 1.88757 1.91987 1.90404 1.91334 1.90360 2.09987 2.08519 2.09806 1.94441 2.12362 2.11055 2.06824 2.00919 2.05325 2.13055 2.09929 2.11829 2.07419 2.09070 2.10210 2.08822 2.09277 2.08092 2.09881 2.10333 1.94220 1.93161 1.95681 1.87369 1.89802 1.85764 3.15757 3.13764 3.02090 3.24550 3.08761 3.09267 0.65232 -2.54822 -0.86091 2.22174 2.32961 -0.87093 2.10157 -1.09897 -2.43529 0.64735 -0.70275 2.49904 0.75828 -2.32312 -2.25920 0.94259 -2.72384 0.47794 2.33494 -0.74646 0.79580 -2.36163 -0.71193 2.41383 -1.88371 1.24204 2.43173 -0.72570 -2.36807 0.75768 -0.78445 1.88479 0.71530 -2.89865 -2.42166 0.24758 2.38455 -1.22940 3.11093 0.01178 0.11423 -2.98492 -0.00255 3.13562 2.97584 -0.16917 -1.17105 0.91566 2.99303 2.14801 -2.04846 0.02890 -3.10279 0.00986 -0.01652 3.09614 -3.10301 -0.00492 -0.02018 3.07791 -0.00013 -3.13750 -3.07527 0.07054 1.10879 -0.96803 -3.05146 -2.10508 2.10129 0.01786 3.09333 -0.04170 0.00811 -3.12692 3.13229 0.00287 -0.03221 3.12156 -0.00332 3.13354 -3.11984 0.01702 -1.03962 1.06646 -3.12727 2.07407 -2.10303 -0.01357 -3.12844 0.00980 -0.00134 3.13691 0.01468 -3.13483 -3.09676 0.03692 -0.00705 3.13812 -3.14076 0.00441 -0.00800 3.13661 3.12666 -0.01192 0.00476 -3.14125 -3.13985 -0.00267 -0.00064 -3.14130 -3.13877 0.00375 0.00239 -3.13427 -3.14013 0.00639 2.61213 -0.06115 -2.72573 -0.51723 3.09268 0.42809 0.03866 -3.11989 -3.11525 0.00938 -2.58249 0.54455 0.04266 -3.11350 2.72239 -0.43377 -0.00339 -3.14056 -3.13069 0.01532 2.65800 -1.54332 0.52787 -0.49853 1.58333 -2.62866 -0.01812 3.13822 3.11902 -0.00783 0.00039 -3.12421 3.12720 0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000714 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.767096e-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 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 29 30 30 31 31 32 32 33 41 41 41 3 5 7 29 34 38 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 40 30 34 31 41 32 35 33 36 37 42 43 44 2.2783 2.2758 2.043 2.3618 1.8294 1.5778 1.5855 1.3534 1.3518 1.5457 1.3262 1.3511 1.3519 1.5457 1.3264 1.3592 1.3508 1.5593 1.3344 1.4082 1.8578 1.3871 1.8575 1.858 1.4071 1.861 1.3882 1.8572 1.8574 1.4051 1.8527 1.3874 1.8565 1.8566 1.1987 1.4021 1.3881 1.0949 1.4073 1.1574 1.3996 1.4933 1.3914 1.0955 1.3952 1.0943 1.0934 1.1009 1.1047 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 3 3 5 5 5 5 7 7 7 29 29 34 34 38 3 3 10 1 1 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 30 30 30 42 42 43 1 1 1 1 1 1 1 1 1 1 1 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 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 41 41 41 41 41 41 5 7 29 34 38 7 29 34 39 34 38 39 38 39 38 39 39 10 17 17 2 8 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 40 40 28 30 30 34 34 31 41 41 32 35 35 33 36 36 32 37 37 42 43 44 43 44 44 85.9932 83.4781 89.6073 115.2909 93.7795 86.2764 96.061 85.4391 94.9226 158.8204 90.6319 90.6539 87.0215 96.189 97.4347 70.71 84.985 109.7301 119.9696 129.6613 116.2748 136.5151 107.1459 109.7618 120.0671 130.0661 116.4893 136.3057 107.138 109.0414 121.8583 129.0847 119.3906 132.9128 107.6918 110.7113 122.9165 126.3488 103.8669 128.1799 127.9515 108.5375 123.8606 127.6016 110.8031 122.327 126.8687 103.7556 128.1661 128.078 108.5393 123.9374 127.5228 110.007 123.6387 126.3541 104.3248 127.7754 127.8997 108.9347 123.9278 127.1369 110.8631 108.15 109.9997 109.0933 109.6274 109.0681 120.3135 119.4725 120.2102 111.4113 121.6721 120.9246 118.502 115.1173 117.6444 122.071 120.2793 121.368 118.8416 119.7899 120.4414 119.6465 119.9067 119.2282 120.2528 120.5118 111.2804 110.6704 112.1135 107.3568 108.75 106.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 A98 A99 3 5 7 3 5 1 1 1 1 1 39 38 29 39 38 5 3 3 5 3 -1 -1 -1 -2 -2 180.9158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7727 173.0855 185.9525 176.9073 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 5 5 7 7 29 29 34 34 38 38 3 3 7 7 29 29 34 34 39 39 3 3 5 5 34 34 38 38 39 39 3 3 5 5 38 38 39 39 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 33 40 40 40 29 29 40 40 1 1 28 28 34 34 29 29 41 41 29 29 29 31 31 31 30 30 35 35 31 31 36 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 29 29 33 33 33 33 30 30 30 30 30 30 31 31 31 31 41 41 41 41 41 41 32 32 32 32 33 33 33 2 8 2 8 2 8 2 8 2 8 4 11 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 6 14 28 30 28 30 28 30 28 30 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 34 1 30 34 32 37 32 37 31 41 31 41 31 41 32 35 32 35 42 43 44 42 43 44 33 36 33 36 28 37 28 37.3754 -146.002 -49.3272 127.2954 133.4791 -49.8983 120.4104 -62.9669 -139.5319 37.0907 -40.2677 143.1787 43.4433 -133.1103 -129.4457 54.0007 -156.0664 27.38 133.7798 -42.7738 45.5962 -135.31 -40.7895 138.3043 -107.9266 71.1672 139.3282 -41.578 -135.6802 43.4136 -44.9422 107.997 40.9865 -166.0743 -138.7474 14.1918 136.6285 -70.4323 178.244 0.6756 6.5465 -171.0219 -0.1467 179.6572 170.5017 -9.6943 -67.0975 52.4621 171.486 123.072 -117.3684 1.6554 -177.7778 0.5632 -0.9468 177.3941 -177.7909 -0.2816 -1.1522 176.3571 -0.0075 -179.765 -176.2057 4.0368 63.5257 -55.4669 -174.839 -120.609 120.3984 1.0262 177.2363 -2.3895 0.464 -179.1618 179.4677 0.1643 -1.8456 178.851 -0.1898 179.5394 -178.7527 0.9765 -59.5649 61.1039 -179.1774 118.8357 -120.4955 -0.7768 -179.2477 0.5611 -0.0764 179.7324 0.8413 -179.6122 -177.4296 2.117 -0.4041 179.8014 -179.9521 0.2534 -0.458 179.7149 179.1468 -0.6804 0.2724 -179.9812 -179.9002 -0.1538 -0.0365 -179.9829 -179.8388 0.2148 0.137 -179.5812 -179.9167 0.3651 149.6675 -3.5027 -156.1697 -29.634 177.1958 24.5289 2.2132 -178.7569 -178.4905 0.5393 -147.969 31.1999 2.4454 -178.3858 155.9803 -24.8508 -0.1961 -179.943 -179.3805 0.8726 152.2762 -88.4407 30.2293 -28.5764 90.7067 -150.6233 -1.0369 179.8071 178.7076 -0.4484 0.0232 -179.004 179.177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 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 0 0 1198.3754000000001 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2.476944 0.000000 5.218818 5.355332 4.678914 5.816827 5.246590 7.231425 6.979970 4.504148 5.114697 5.598785 5.462698 6.163417 6.341307 8.211947 9.159455 8.567029 6.306605 7.121410 7.210429 5.881154 10.988180 6.946711 4.439135 9.659872 8.851452 7.608445 5.560981 2.156793 3.412870 3.920279 3.411240 2.165909 1.093403 4.331560 4.312708 2.495936 0.000000 1.577825 3.968254 2.855513 4.600350 3.852262 3.763605 2.595097 3.493590 4.794507 4.975741 4.908023 6.090361 5.879927 3.154746 4.457573 4.701739 4.350683 5.494631 7.834675 6.344743 5.980789 6.708468 3.486165 6.460379 3.172349 7.405874 5.252241 3.882363 2.771382 3.061227 4.275602 5.044539 4.890230 2.565757 4.890572 6.053445 5.819116 0.000000 1.585499 4.598753 3.858637 3.960807 2.883106 3.747672 2.600314 4.918841 6.096514 5.880046 3.545821 4.823427 4.976506 3.168065 4.455405 4.687014 4.338141 5.477709 6.381356 7.844258 5.981204 7.400283 5.287555 6.439582 3.211690 6.691645 3.580970 4.055772 2.983208 3.654935 5.035484 5.730709 5.334202 1.985968 5.760008 6.818917 6.212207 2.136813 0.000000 3.155404 3.681925 3.128830 3.481235 2.763116 5.050406 4.820423 3.677313 4.474217 4.441744 3.072980 3.928879 4.107350 6.093232 7.000114 6.399807 4.206941 5.143786 5.288643 5.917792 8.844933 5.852861 4.302999 7.565478 6.902254 5.637735 3.527813 1.094920 2.162229 3.429565 3.872627 3.398112 2.157601 2.528745 4.967841 4.305112 2.489943 4.248056 4.131539 0.000000 3.622991 6.227807 4.950987 6.557739 5.437066 6.459820 5.298453 5.220240 6.624065 7.115164 6.007204 7.379684 7.625075 5.812975 7.193459 7.487775 6.762981 7.954217 8.819737 7.876982 8.603473 8.941095 4.339672 9.249669 5.242472 9.361974 5.469622 3.823763 2.538125 1.493264 2.509237 3.796582 4.320031 2.745362 2.701256 4.662786 5.413391 2.870397 3.464546 4.697959 0.000000 4.713435 7.286635 5.993827 7.601038 6.442372 7.556297 6.378162 6.161013 7.552592 8.126158 6.906079 8.289443 8.622792 6.828908 8.219705 8.567035 7.853030 9.044099 9.631189 8.684071 9.559803 9.962244 5.079927 10.340400 6.093733 10.382547 6.161364 4.563590 3.407382 2.152919 2.662283 4.035100 4.821611 3.677288 2.435324 4.722144 5.892552 3.936052 4.439458 5.512479 1.100891 0.000000 3.625160 6.030767 4.725053 6.696543 5.714249 6.207639 5.021958 4.875093 6.270321 6.840445 6.481916 7.813807 7.876937 5.403206 6.754374 7.134665 6.649368 7.813402 9.381353 7.451219 8.074634 8.680083 3.869185 8.901034 4.754764 9.527621 6.200856 4.322756 3.056574 2.148190 3.043407 4.294077 4.821208 3.297095 3.143025 5.117929 5.895106 2.449817 3.643979 5.158651 1.104676 1.777038 0.000000 3.322565 6.257058 5.087171 6.217578 5.025565 6.106621 4.881846 5.612110 7.005221 7.297754 5.506931 6.905469 7.233412 5.305138 6.704641 7.078204 6.538687 7.735058 8.299801 8.428215 8.067855 9.064907 5.040496 8.877313 4.636406 9.014608 4.858269 4.094537 2.722135 2.163502 3.388427 4.562073 4.852148 2.444682 3.697698 5.503240 5.926249 2.756541 2.713278 4.792576 1.101270 1.790019 1.766811 0.000000 0.0374193 0.0364750 0.0337335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 44 MxSgA2= 44. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 702 702 702 704 MxSgAt= 44 MxSgA2= 44. 1 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. Defaulting to unpruned grid for atomic number 77. 13253 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 129 vectors produced by pass 0 Test12= 1.10D-13 1.00D-09 XBig12= 1.39D-01 9.62D-02. AX will form 80 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-13 1.00D-09 XBig12= 5.30D-02 3.60D-02. 129 vectors produced by pass 2 Test12= 1.10D-13 1.00D-09 XBig12= 7.98D-04 6.67D-03. 129 vectors produced by pass 3 Test12= 1.10D-13 1.00D-09 XBig12= 1.51D-05 5.20D-04. 129 vectors produced by pass 4 Test12= 1.10D-13 1.00D-09 XBig12= 1.78D-07 4.04D-05. 129 vectors produced by pass 5 Test12= 1.10D-13 1.00D-09 XBig12= 8.27D-10 2.70D-06. 104 vectors produced by pass 6 Test12= 1.10D-13 1.00D-09 XBig12= 2.59D-12 1.16D-07. 31 vectors produced by pass 7 Test12= 1.10D-13 1.00D-09 XBig12= 6.67D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 909 with 135 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 558.376 52.280 681.799 -54.195 -71.372 643.251 -6.93888226e-02 6.42195054e-01 1.79257065e-01 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 41 42 43 44 77 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 1 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 1 1 0.000374011 -0.002952045 0.002555994 0.000027833 0.000041029 -0.000056018 0.000009544 0.000187526 0.000071964 -0.000000528 0.000075281 -0.000097227 -0.000322405 0.000079159 -0.000092848 0.000092482 -0.000070278 -0.000122993 -0.000081118 -0.000179283 0.000082710 -0.000098015 -0.000105054 -0.000160066 0.000012704 0.000002417 -0.000008248 -0.000011696 0.000040729 -0.000008835 0.000125300 -0.000081645 0.000078289 -0.000006624 -0.000014720 -0.000008284 -0.000012667 0.000041007 -0.000019789 -0.000154215 0.000009530 0.000281658 0.000006008 -0.000042289 0.000003564 0.000018402 -0.000057158 -0.000001930 0.000004814 0.000067738 -0.000032678 -0.000001960 0.000002236 0.000011883 -0.000031775 0.000003168 -0.000008007 0.000002245 0.000011882 0.000027940 0.000016993 -0.000035864 0.000004338 -0.000017908 -0.000008284 0.000019853 0.000039200 0.000120035 -0.000200561 -0.000008117 -0.000033673 0.000028986 0.000033735 0.000308188 -0.000158374 -0.000017827 -0.000013110 0.000010499 -0.000038334 0.000044787 -0.000036438 0.010078098 0.012584522 -0.007004180 -0.001290603 0.001112148 0.004411121 0.012241878 -0.013002540 -0.029022624 -0.003521113 0.002438275 0.006608017 0.001178383 -0.000112018 -0.001784387 -0.000877714 -0.001109788 0.000795219 -0.000548470 0.001516425 0.000556540 0.000659682 -0.000039345 -0.000970252 0.000090204 0.000106821 0.000083186 -0.000115227 -0.000009462 -0.000069468 -0.000529705 -0.002203869 0.002097233 -0.000509470 -0.000834831 0.000452867 -0.011039281 -0.011558023 0.008510967 -0.021633030 0.016150787 0.038291523 -0.003463070 0.014616207 -0.017245783 0.022500466 -0.000540053 -0.000423255 -0.003181113 -0.016556565 -0.007452104 0.038291523 0.006446404 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -24236.5017164192 -24236.5017169356 -0.000000516440 -24236.5017169429 -0.000000007232 -24236.5017169437 -0.000000000851 -24236.5017169447 -0.000000000946 -24236.5017169445 0.000000000207 -24236.5017169 6 2.413520781612e+04 -8.087083756244e+04 2.097976190314e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354275546 LenY= 3353709290 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT159153.600S 2024-10-24T22:29:09.000 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 41 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C C 0.191091 -0.069622 -0.201781 -0.066692 -0.206118 -0.066700 -0.211886 0.036866 -0.134384 0.056076 0.030859 -0.136844 0.057760 0.069855 -0.137608 0.057025 0.044267 0.047059 0.043305 0.054137 0.052964 0.050893 0.063248 0.070870 0.055999 0.046613 0.104069 -0.069186 -0.036690 -0.042711 0.033835 0.006260 0.207171 -0.00000 -483.17177 -483.17058 -483.16827 -483.16750 -62.82046 -62.81851 -62.81715 -62.81391 -62.81314 -62.81088 -62.80970 -62.80739 -62.80648 -56.54469 -56.54271 -56.54135 -56.54029 -56.54008 -56.53834 -56.53815 -56.53804 -56.53735 -56.53698 -56.53679 -56.53511 -56.53390 -56.53376 -56.53363 -56.53300 -56.53276 -56.53159 -56.53065 -56.53064 -56.53058 -56.52946 -56.52941 -56.52716 -56.52711 -56.52636 -56.52617 -14.49392 -14.48903 -14.48424 -14.48162 -14.47025 -14.46637 -10.35677 -10.35319 -10.35123 -10.35096 -10.34611 -10.34254 -10.31704 -10.31473 -10.31165 -10.27651 -10.27402 -10.26613 -10.26356 -10.25692 -10.25586 -10.24570 -8.87969 -8.87775 -8.87639 -8.87313 -8.87234 -8.87009 -8.86891 -8.86660 -8.86562 -6.85776 -6.66501 -6.66299 -6.66160 -6.65810 -6.65761 -6.65536 -6.65411 -6.65178 -6.65071 -6.64881 -6.64813 -6.64689 -6.64626 -6.64554 -6.64492 -6.64230 -6.64190 -6.64158 -6.64073 -6.63898 -6.63881 -6.63783 -6.63768 -6.63555 -6.63539 -6.63484 -6.63422 -3.68315 -2.72305 -2.72104 -2.71966 -2.71847 -2.71796 -2.71648 -2.71620 -2.71601 -2.71568 -2.71510 -2.71464 -2.71339 -2.71215 -2.71166 -2.71136 -2.71117 -2.71054 -2.70983 -2.70880 -2.70864 -2.70852 -2.70742 -2.70732 -2.70511 -2.70500 -2.70494 -2.70494 -2.70429 -2.70382 -2.70306 -2.70306 -2.70173 -2.70173 -2.69867 -2.69866 -2.69765 -2.69764 -2.69536 -2.69536 -2.69424 -2.69424 -2.69197 -2.69196 -2.69107 -2.69106 -2.04049 -2.02704 -2.02326 -1.10723 -1.09541 -1.09105 -0.90043 -0.89267 -0.88860 -0.88715 -0.88082 -0.87756 -0.87474 -0.83513 -0.83403 -0.83048 -0.81118 -0.80039 -0.79524 -0.78708 -0.78550 -0.77333 -0.76994 -0.76285 -0.69415 -0.64883 -0.63627 -0.62699 -0.62552 -0.62129 -0.60817 -0.60355 -0.60039 -0.58432 -0.55688 -0.55349 -0.53486 -0.51786 -0.51280 -0.49927 -0.49183 -0.48559 -0.48003 -0.45929 -0.45608 -0.45511 -0.44715 -0.44454 -0.44315 -0.44157 -0.44027 -0.43822 -0.43626 -0.43149 -0.42620 -0.42330 -0.41871 -0.39611 -0.38998 -0.38571 -0.38364 -0.37903 -0.37832 -0.37441 -0.37181 -0.36673 -0.36425 -0.35968 -0.33939 -0.33780 -0.33523 -0.33318 -0.33069 -0.33002 -0.32834 -0.32420 -0.32361 -0.31849 -0.31741 -0.31315 -0.31123 -0.30388 -0.29942 -0.29245 -0.28233 -0.27729 -0.27387 -0.27316 -0.26657 -0.26304 -0.26270 -0.24192 -0.23385 -0.05218 -0.03865 -0.03043 -0.02394 -0.02128 -0.01735 -0.01195 -0.00757 0.01372 0.01670 0.01860 0.01950 0.02233 0.02356 0.02890 0.03153 0.03266 0.03482 0.03742 0.06985 0.08078 0.09475 0.10115 0.11341 0.11983 0.12296 0.12827 0.12968 0.13493 0.13987 0.14902 0.15503 0.16680 0.17226 0.17818 0.18058 0.18777 0.19031 0.19198 0.19768 0.20184 0.20895 0.23275 0.23863 0.25483 0.25844 0.26234 0.26330 0.26866 0.27625 0.28288 0.28572 0.29115 0.29697 0.29784 0.30177 0.31017 0.32099 0.32368 0.32908 0.33421 0.34465 0.34963 0.35265 0.36313 0.37036 0.37396 0.38022 0.38278 0.39190 0.39505 0.40492 0.41465 0.41703 0.42295 0.42738 0.43354 0.43824 0.43948 0.44077 0.44582 0.44978 0.45053 0.45598 0.45900 0.46224 0.46785 0.46927 0.47187 0.47293 0.47374 0.47602 0.48006 0.48772 0.49011 0.49606 0.49844 0.49928 0.50012 0.50103 0.50214 0.50553 0.50955 0.51156 0.51224 0.51329 0.51416 0.51469 0.51758 0.51835 0.52129 0.52372 0.52598 0.52869 0.53161 0.53225 0.53624 0.54081 0.54329 0.54665 0.54870 0.55255 0.55820 0.56097 0.56435 0.56491 0.57181 0.57512 0.58160 0.58344 0.58577 0.58940 0.59218 0.59525 0.59987 0.60563 0.60697 0.60866 0.61153 0.61629 0.62032 0.62331 0.62380 0.62600 0.62959 0.63062 0.63200 0.63592 0.63894 0.64415 0.64664 0.65271 0.65596 0.65980 0.66253 0.66726 0.66979 0.67514 0.67808 0.67836 0.68188 0.68514 0.69620 0.70092 0.71068 0.71219 0.71656 0.72285 0.72763 0.73300 0.73447 0.74354 0.74649 0.75020 0.75187 0.75306 0.76069 0.76939 0.77302 0.78077 0.78296 0.78346 0.79225 0.80312 0.81014 0.81314 0.81521 0.82715 0.83196 0.84343 0.84496 0.86047 0.86757 0.87606 0.87938 0.88115 0.88952 0.89256 0.89875 0.90659 0.91379 0.92507 0.93243 0.94364 0.95204 0.96023 0.96949 0.97723 0.98456 0.99309 1.00213 1.01090 1.01234 1.01410 1.02079 1.02539 1.04073 1.04602 1.04958 1.06265 1.07437 1.08112 1.08517 1.08769 1.09555 1.09975 1.10723 1.11221 1.12938 1.14871 1.15953 1.17565 1.19181 1.19292 1.20528 1.20591 1.21849 1.22381 1.23055 1.24252 1.25820 1.26299 1.27234 1.27802 1.29444 1.30389 1.31001 1.32121 1.33429 1.34015 1.36511 1.37141 1.38803 1.39846 1.41302 1.42532 1.44400 1.45438 1.46421 1.46492 1.46798 1.47288 1.47510 1.49007 1.50157 1.51125 1.51944 1.53206 1.53591 1.54262 1.55869 1.56153 1.58206 1.58833 1.61174 1.62455 1.63129 1.64028 1.64294 1.65531 1.67345 1.68046 1.68120 1.69973 1.71163 1.71480 1.73597 1.73989 1.75398 1.75893 1.76815 1.77293 1.78443 1.78962 1.79988 1.80256 1.80871 1.81506 1.82332 1.82783 1.84084 1.84473 1.85413 1.85922 1.86756 1.88133 1.90094 1.90760 1.91849 1.93004 1.93981 1.94495 1.94843 1.96299 1.97487 1.99592 1.99811 2.00543 2.02731 2.03942 2.04172 2.04832 2.05176 2.07980 2.08317 2.09183 2.10031 2.10776 2.11623 2.13521 2.13680 2.13930 2.15490 2.16714 2.17979 2.19526 2.20019 2.20451 2.21037 2.21333 2.22019 2.22340 2.23614 2.25412 2.26170 2.27365 2.28466 2.30148 2.31087 2.31683 2.33893 2.34059 2.36200 2.39272 2.42604 2.45148 2.45727 2.47897 2.50617 2.51132 2.51404 2.51867 2.53454 2.54494 2.56318 2.60028 2.60122 2.60755 2.62678 2.64631 2.65695 2.67758 2.69013 2.69422 2.69863 2.70433 2.70742 2.73470 2.76158 2.77080 2.77478 2.78713 2.81161 2.84061 2.84469 2.85348 2.86604 2.87370 2.88434 2.88614 2.89156 2.91779 2.93039 2.94943 2.96129 3.00318 3.00739 3.01325 3.02978 3.12863 3.13146 3.19895 3.22080 3.40597 3.43097 3.43985 3.45396 3.46069 3.46120 3.46299 3.46441 3.46568 3.46895 3.47083 3.47633 3.47783 3.48067 3.48277 3.48850 3.48897 3.49283 3.49935 3.49981 3.50252 3.50370 3.51029 3.51426 3.52021 3.52854 3.52895 3.53504 3.56716 3.56987 3.57397 3.63654 3.63874 3.64128 3.66331 3.66414 3.67040 3.73144 3.73789 3.74797 3.80212 3.80417 3.80758 3.88455 3.89251 3.89643 3.90505 3.90564 3.91316 57.17879 359.19331 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 43 44 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H H C H H H 0.277087 -0.068649 -0.203417 -0.066362 -0.207384 -0.067545 -0.210120 0.039639 -0.134900 0.055714 0.027436 -0.134727 0.057135 0.069299 -0.137955 0.057232 0.124813 -0.080351 0.047443 0.043463 0.054272 0.053060 0.049460 0.063442 0.074713 0.056005 0.047583 0.075048 -0.125968 -0.016420 -0.063914 0.006830 -0.024948 0.065492 0.016016 0.033726 0.029601 -0.056572 -0.066680 0.040053 0.008967 0.042513 0.078799 0.071074 -0.00000 -6.75516544e-02 6.64302184e-01 2.27807184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1717 1.6885 0.5790 1.7932 -323.4593 -284.7015 -293.8389 32.5225 1.3777 16.3836 -22.7927 15.9651 6.8276 32.5225 1.3777 16.3836 -16433.8698 -2151.3184 -12493.7726 -4805.7006 -187.1946 -4512.6439 -5205.3634 -662.4858 -3963.0356 317.8686 -571142.1044 -23301.0137 -357106.0853 -29771.1198 -229855.7067 -36384.1339 -29990.3526 -216910.4265 -32578.1140 -87214.0526 -156185.1528 -60849.8017 -5122.6108 -67113.8140 -10945.3100 0 -24236.5017169 8.066E-9 7.63E-6 -16.9458208,11.869645,5.0761759,24.179668,1.024289,12.1807733 Unknown -0.0675517 0.6643022 0.2278072 0.000005929 0.000000978 0.000001815 -0.000006776 0.000001258 0.000002079 -0.000004288 0.000000214 0.000004791 -0.000001851 -0.000002085 -0.000007421 0.000004121 0.000000578 -0.000007221 0.000003005 0.000000536 0.000002269 0.000006338 0.000000438 0.000003980 -0.000008963 0.000002345 0.000007318 -0.000014335 0.000003095 0.000008131 -0.000013034 0.000001934 0.000004476 0.000003265 -0.000003755 -0.000013788 0.000000482 -0.000005413 -0.000017236 -0.000002496 -0.000003231 -0.000013652 0.000011889 0.000001620 0.000006808 0.000010959 0.000001279 0.000007874 0.000005363 0.000000890 0.000004638 -0.000003094 0.000000126 -0.000001832 -0.000007155 0.000000160 -0.000003017 0.000000024 -0.000006903 -0.000025837 -0.000021605 0.000004690 0.000012753 0.000016335 0.000002086 0.000011506 -0.000017221 0.000001638 0.000003073 -0.000007472 0.000003808 0.000013897 0.000001925 0.000000648 0.000003259 0.000018103 0.000001193 0.000010414 -0.000006507 -0.000004146 -0.000014688 0.000006149 -0.000006332 -0.000017311 -0.000006814 0.000000161 -0.000003806 0.000001087 0.000000008 0.000000909 0.000005033 0.000001655 -0.000009997 -0.000001739 0.000002895 0.000006213 -0.000006497 -0.000000634 0.000002638 -0.000006024 -0.000000676 -0.000004084 0.000001471 -0.000000867 -0.000004676 -0.000002027 0.000002513 0.000007090 -0.000010816 0.000000967 0.000000452 -0.000013620 -0.000000742 -0.000006290 0.000008348 0.000001722 0.000006635 0.000012029 -0.000001488 -0.000000423 -0.000005374 -0.000003430 -0.000005940 0.000005493 -0.000003490 0.000014366 0.000013086 0.000000808 0.000006416 0.000007274 0.000001836 0.000003624 0.000020000 0.000001113 -0.000000205 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;41,33,28,32,29,31,30;1;38;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:44nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3CC3C3C3C3H2HHHHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s1s29;s31;s32;s33;s1;s1;s28;s30;s41;s41;s41;/rC:17.4228,3.4172,12.3748;17.6019,2.4207,15.3289;18.1129,3.3992,14.546;15.3925,1.8838,14.1843;15.3896,2.7906,13.1827;17.5164,.6876,13.5093;17.9134,1.4353,12.4459;18.9652,4.0906,15.2906;19.0099,3.5788,16.6017;18.1261,2.5102,16.5718;14.1213,3.046,12.8905;13.2585,2.3045,13.7185;14.1213,1.5747,14.5248;18.5782,.6334,11.6119;18.6243,-.6706,12.1332;17.9396,-.5835,13.3367;16.7296,1.3082,14.7039;16.5117,.4535,15.5156;11.4014,2.2983,13.7281;20.0248,4.1821,18.0358;19.4225,-2.1685,11.3811;17.6872,1.3626,17.9655;19.9732,5.5019,14.6244;17.6323,-1.9521,14.5531;19.3112,1.2014,10.0079;13.6703,.3699,15.8646;13.6298,4.2317,11.5428;16.3801,6.076,13.7185;17.0468,5.7437,12.5307;17.8866,6.6727,11.8885;18.0715,7.9155,12.5049;17.4458,8.2275,13.7079;16.5952,7.3076,14.3217;16.5749,4.9464,11.8369;18.7206,8.6538,12.0215;17.6128,9.2068,14.1668;16.0903,7.5577,15.2587;18.8547,3.7695,11.8135;17.0116,3.2794,10.8498;15.6965,5.3517,14.1733;18.5809,6.3584,10.6044;18.7679,7.2708,10.0175;19.5598,5.8837,10.7964;18.0075,5.6507,9.9854;/R:/0/N:41,32,33,31,28,30,9,12,15,10,13,16,8,11,14,29,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,34/E:(7,8,9)(10,11,12)(13,14,15)(18,19,20)(21,22,23)(24,25,26)(28,29,30)(31,32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,27.7,34.2 Gaussian 16 GINC-C10-45 INGALSC TpBr3Ir-o-tol2-H-H ES64L-G16RevC.01 24-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2SVP Freq #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 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 0 0 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;41,33,28,32,29,31,30;1;38;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:44nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3CC3C3C3C3H2HHHHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s1s29;s31;s32;s33;s1;s1;s28;s30;s41;s41;s41;/rC:17.4228,3.4172,12.3748;17.6019,2.4207,15.3289;18.1129,3.3992,14.546;15.3925,1.8838,14.1843;15.3896,2.7906,13.1827;17.5164,.6876,13.5093;17.9134,1.4353,12.4459;18.9652,4.0906,15.2906;19.0099,3.5788,16.6017;18.1261,2.5102,16.5718;14.1213,3.046,12.8905;13.2585,2.3045,13.7185;14.1213,1.5747,14.5248;18.5782,.6334,11.6119;18.6243,-.6706,12.1332;17.9396,-.5835,13.3367;16.7296,1.3082,14.7039;16.5117,.4535,15.5156;11.4014,2.2983,13.7281;20.0248,4.1821,18.0358;19.4225,-2.1685,11.3811;17.6872,1.3626,17.9655;19.9732,5.5019,14.6244;17.6323,-1.9521,14.5531;19.3112,1.2014,10.0079;13.6703,.3699,15.8646;13.6298,4.2317,11.5428;16.3801,6.076,13.7185;17.0468,5.7437,12.5307;17.8866,6.6727,11.8885;18.0715,7.9155,12.5049;17.4458,8.2275,13.7079;16.5952,7.3076,14.3217;16.5749,4.9464,11.8369;18.7206,8.6538,12.0215;17.6128,9.2068,14.1668;16.0903,7.5577,15.2587;18.8547,3.7695,11.8135;17.0116,3.2794,10.8498;15.6965,5.3517,14.1733;18.5809,6.3584,10.6044;18.7679,7.2708,10.0175;19.5598,5.8837,10.7964;18.0075,5.6507,9.9854;/R:/0/N:41,32,33,31,28,30,9,12,15,10,13,16,8,11,14,29,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,34/E:(7,8,9)(10,11,12)(13,14,15)(18,19,20)(21,22,23)(24,25,26)(28,29,30)(31,32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,27.7,34.2 NProcShared=40 LindaWorkers=c10-45-ib mem=25GB chk=TpBr3Ir-o-tol2-H-H.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benz 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=12,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 TpBr3Ir-o-tol2-H-H Redundant internal coordinates found in file. (old form). 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 44 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 12 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. 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 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 29 30 30 31 31 32 32 33 41 41 41 3 5 7 29 34 38 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 40 30 34 31 41 32 35 33 36 37 42 43 44 2.2783 2.2758 2.043 2.3618 1.8294 1.5778 1.5855 1.3534 1.3518 1.5457 1.3262 1.3511 1.3519 1.5457 1.3264 1.3592 1.3508 1.5593 1.3344 1.4082 1.8578 1.3871 1.8575 1.858 1.4071 1.861 1.3882 1.8572 1.8574 1.4051 1.8527 1.3874 1.8565 1.8566 1.1987 1.4021 1.3881 1.0949 1.4073 1.1574 1.3996 1.4933 1.3914 1.0955 1.3952 1.0943 1.0934 1.1009 1.1047 1.1013 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 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 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 3 3 5 5 5 5 7 7 7 29 29 34 34 38 3 3 10 1 1 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 30 30 30 42 42 43 1 1 1 1 1 1 1 1 1 1 1 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 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 41 41 41 41 41 41 5 7 29 34 38 7 29 34 39 34 38 39 38 39 38 39 39 10 17 17 2 8 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 40 40 28 30 30 34 34 31 41 41 32 35 35 33 36 36 32 37 37 42 43 44 43 44 44 85.9932 83.4781 89.6073 115.2909 93.7795 86.2764 96.061 85.4391 94.9226 158.8204 90.6319 90.6539 87.0215 96.189 97.4347 70.71 84.985 109.7301 119.9696 129.6613 116.2748 136.5151 107.1459 109.7618 120.0671 130.0661 116.4893 136.3057 107.138 109.0414 121.8583 129.0847 119.3906 132.9128 107.6918 110.7113 122.9165 126.3488 103.8669 128.1799 127.9515 108.5375 123.8606 127.6016 110.8031 122.327 126.8687 103.7556 128.1661 128.078 108.5393 123.9374 127.5228 110.007 123.6387 126.3541 104.3248 127.7754 127.8997 108.9347 123.9278 127.1369 110.8631 108.15 109.9997 109.0933 109.6274 109.0681 120.3135 119.4725 120.2102 111.4113 121.6721 120.9246 118.502 115.1173 117.6444 122.071 120.2793 121.368 118.8416 119.7899 120.4414 119.6465 119.9067 119.2282 120.2528 120.5118 111.2804 110.6704 112.1135 107.3568 108.75 106.4381 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 A95 A96 A97 A98 A99 A100 3 5 7 3 5 7 1 1 1 1 1 1 39 38 29 39 38 29 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 180.9158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7727 173.0855 185.9525 176.9073 177.1937 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 5 5 7 7 29 29 34 34 38 38 3 3 7 7 29 29 34 34 39 39 3 3 5 5 34 34 38 38 39 39 3 3 5 5 38 38 39 39 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 33 40 40 40 29 29 40 40 1 1 28 28 34 34 29 29 41 41 29 29 29 31 31 31 30 30 35 35 31 31 36 36 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 29 29 33 33 33 33 30 30 30 30 30 30 31 31 31 31 41 41 41 41 41 41 32 32 32 32 33 33 33 33 2 8 2 8 2 8 2 8 2 8 4 11 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 6 14 28 30 28 30 28 30 28 30 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 34 1 30 34 32 37 32 37 31 41 31 41 31 41 32 35 32 35 42 43 44 42 43 44 33 36 33 36 28 37 28 37 37.3754 -146.002 -49.3272 127.2954 133.4791 -49.8983 120.4104 -62.9669 -139.5319 37.0907 -40.2677 143.1787 43.4433 -133.1103 -129.4457 54.0007 -156.0664 27.38 133.7798 -42.7738 45.5962 -135.31 -40.7895 138.3043 -107.9266 71.1672 139.3282 -41.578 -135.6802 43.4136 -44.9422 107.997 40.9865 -166.0743 -138.7474 14.1918 136.6285 -70.4323 178.244 0.6756 6.5465 -171.0219 -0.1467 179.6572 170.5017 -9.6943 -67.0975 52.4621 171.486 123.072 -117.3684 1.6554 -177.7778 0.5632 -0.9468 177.3941 -177.7909 -0.2816 -1.1522 176.3571 -0.0075 -179.765 -176.2057 4.0368 63.5257 -55.4669 -174.839 -120.609 120.3984 1.0262 177.2363 -2.3895 0.464 -179.1618 179.4677 0.1643 -1.8456 178.851 -0.1898 179.5394 -178.7527 0.9765 -59.5649 61.1039 -179.1774 118.8357 -120.4955 -0.7768 -179.2477 0.5611 -0.0764 179.7324 0.8413 -179.6122 -177.4296 2.117 -0.4041 179.8014 -179.9521 0.2534 -0.458 179.7149 179.1468 -0.6804 0.2724 -179.9812 -179.9002 -0.1538 -0.0365 -179.9829 -179.8388 0.2148 0.137 -179.5812 -179.9167 0.3651 149.6675 -3.5027 -156.1697 -29.634 177.1958 24.5289 2.2132 -178.7569 -178.4905 0.5393 -147.969 31.1999 2.4454 -178.3858 155.9803 -24.8508 -0.1961 -179.943 -179.3805 0.8726 152.2762 -88.4407 30.2293 -28.5764 90.7067 -150.6233 -1.0369 179.8071 178.7076 -0.4484 0.0232 -179.004 179.177 0.1498 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|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 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00168 0.00177 0.00248 0.00336 0.00439 0.00526 0.00673 0.00684 0.00834 0.01359 0.01374 0.01388 0.01404 0.01585 0.01644 0.01726 0.01746 0.01794 0.01870 0.02010 0.02047 0.02243 0.02327 0.02416 0.02433 0.02488 0.02513 0.02587 0.02688 0.02863 0.02964 0.03045 0.03342 0.03684 0.03839 0.04137 0.04463 0.04501 0.04513 0.04601 0.04792 0.05014 0.05047 0.05104 0.05316 0.05801 0.06239 0.06457 0.07271 0.08811 0.09942 0.10298 0.10593 0.10802 0.10979 0.11452 0.11580 0.11825 0.12483 0.13134 0.13665 0.14564 0.14701 0.15020 0.15131 0.16705 0.16875 0.16922 0.17100 0.17374 0.17848 0.18068 0.18385 0.18457 0.18756 0.18802 0.19102 0.19249 0.19793 0.20126 0.20590 0.20836 0.21149 0.21412 0.21910 0.22606 0.23169 0.23220 0.23300 0.24007 0.24346 0.24536 0.25203 0.26101 0.26550 0.27778 0.28363 0.31338 0.32937 0.33446 0.33741 0.34105 0.34130 0.34406 0.35306 0.35484 0.35574 0.35813 0.37238 0.40599 0.40743 0.41601 0.41988 0.43792 0.44312 0.44574 0.45445 0.45866 0.46350 0.46635 0.47993 0.48218 0.51989 0.55375 0.55765 0.56007 Angle between quadratic step and forces= 71.74 degrees. 1 2 0.00012172 0.00000001 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 R43 R44 R45 R46 R47 R48 R49 R50 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 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 4.30531 4.30063 3.86073 4.46323 3.45701 2.98166 2.99616 2.55749 2.55460 2.92086 2.50620 2.55321 2.55467 2.92091 2.50655 2.56844 2.55255 2.94668 2.52168 2.66113 3.51080 2.62123 3.51022 3.51106 2.65896 3.51686 2.62333 3.50956 3.51007 2.65525 3.50111 2.62174 3.50829 3.50849 2.26518 2.64951 2.62316 2.06910 2.65946 2.18722 2.64484 2.82186 2.62934 2.07020 2.63654 2.06787 2.06623 2.08038 2.08754 2.08110 1.50086 1.45697 1.56394 2.01221 1.63676 1.50581 1.67658 1.49119 1.65671 2.77194 1.58183 1.58221 1.51881 1.67882 1.70056 1.23412 1.48327 1.91515 2.09386 2.26302 2.02938 2.38264 1.87005 1.91570 2.09557 2.27008 2.03312 2.37898 1.86991 1.90313 2.12683 2.25295 2.08376 2.31977 1.87958 1.93228 2.14530 2.20520 1.81282 2.23716 2.23317 1.89434 2.16177 2.22707 1.93388 2.13501 2.21428 1.81088 2.23692 2.23538 1.89437 2.16312 2.22569 1.91998 2.15790 2.20529 1.82081 2.23010 2.23227 1.90127 2.16295 2.21896 1.93493 1.88757 1.91986 1.90404 1.91336 1.90360 2.09987 2.08519 2.09806 1.94449 2.12358 2.11053 2.06825 2.00918 2.05328 2.13054 2.09927 2.11827 2.07418 2.09073 2.10210 2.08823 2.09277 2.08092 2.09881 2.10333 1.94221 1.93156 1.95675 1.87373 1.89805 1.85770 3.15758 3.13763 3.02091 3.24548 3.08761 3.09261 0.65232 -2.54822 -0.86092 2.22172 2.32965 -0.87089 2.10156 -1.09898 -2.43529 0.64736 -0.70280 2.49894 0.75823 -2.32321 -2.25925 0.94249 -2.72387 0.47787 2.33490 -0.74654 0.79580 -2.36160 -0.71191 2.41387 -1.88367 1.24210 2.43174 -0.72567 -2.36807 0.75771 -0.78439 1.88490 0.71535 -2.89854 -2.42160 0.24769 2.38462 -1.22928 3.11094 0.01179 0.11426 -2.98490 -0.00256 3.13561 2.97582 -0.16920 -1.17107 0.91564 2.99299 2.14801 -2.04847 0.02889 -3.10281 0.00983 -0.01653 3.09611 -3.10304 -0.00491 -0.02011 3.07801 -0.00013 -3.13749 -3.07537 0.07046 1.10873 -0.96808 -3.05152 -2.10503 2.10135 0.01791 3.09336 -0.04170 0.00810 -3.12696 3.13230 0.00287 -0.03221 3.12154 -0.00331 3.13355 -3.11982 0.01704 -1.03960 1.06646 -3.12724 2.07407 -2.10304 -0.01356 -3.12846 0.00979 -0.00133 3.13692 0.01468 -3.13482 -3.09673 0.03695 -0.00705 3.13813 -3.14076 0.00442 -0.00799 3.13662 3.12670 -0.01187 0.00475 -3.14126 -3.13985 -0.00268 -0.00064 -3.14129 -3.13878 0.00375 0.00239 -3.13428 -3.14014 0.00637 2.61219 -0.06113 -2.72568 -0.51721 3.09265 0.42811 0.03863 -3.11990 -3.11525 0.00941 -2.58255 0.54454 0.04268 -3.11342 2.72237 -0.43373 -0.00342 -3.14060 -3.13078 0.01523 2.65772 -1.54358 0.52760 -0.49875 1.58313 -2.62887 -0.01810 3.13823 3.11904 -0.00783 0.00041 -3.12421 3.12723 0.00261 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 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0.00006 0.00001 0.00003 0.00001 -0.00001 -0.00009 -0.00011 0.00000 0.00000 0.00012 0.00011 0.00007 0.00006 0.00008 -0.00005 -0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00006 -0.00000 -0.00002 -0.00008 0.00001 -0.00005 0.00004 0.00003 0.00009 0.00009 0.00034 0.00032 0.00032 0.00028 0.00026 0.00026 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00003 -0.00001 4.30538 4.30063 3.86074 4.46322 3.45706 2.98167 2.99615 2.55749 2.55460 2.92085 2.50620 2.55321 2.55467 2.92090 2.50656 2.56845 2.55255 2.94668 2.52169 2.66113 3.51080 2.62123 3.51022 3.51106 2.65896 3.51686 2.62333 3.50956 3.51007 2.65525 3.50111 2.62174 3.50829 3.50849 2.26518 2.64952 2.62316 2.06910 2.65947 2.18723 2.64485 2.82185 2.62934 2.07020 2.63653 2.06787 2.06623 2.08038 2.08753 2.08110 1.50088 1.45696 1.56394 2.01223 1.63676 1.50579 1.67656 1.49119 1.65670 2.77192 1.58184 1.58220 1.51884 1.67883 1.70055 1.23411 1.48327 1.91516 2.09386 2.26302 2.02937 2.38265 1.87004 1.91571 2.09558 2.27006 2.03311 2.37899 1.86991 1.90313 2.12683 2.25295 2.08376 2.31977 1.87957 1.93228 2.14531 2.20518 1.81282 2.23716 2.23317 1.89433 2.16178 2.22706 1.93388 2.13502 2.21426 1.81088 2.23692 2.23538 1.89437 2.16311 2.22569 1.91998 2.15790 2.20529 1.82081 2.23010 2.23227 1.90127 2.16295 2.21896 1.93494 1.88757 1.91987 1.90404 1.91334 1.90359 2.09987 2.08519 2.09806 1.94443 2.12360 2.11055 2.06824 2.00919 2.05325 2.13055 2.09929 2.11829 2.07419 2.09070 2.10210 2.08822 2.09277 2.08092 2.09881 2.10333 1.94221 1.93161 1.95681 1.87370 1.89803 1.85763 3.15758 3.13763 3.02091 3.24549 3.08761 3.09265 0.65233 -2.54824 -0.86090 2.22171 2.32963 -0.87094 2.10157 -1.09900 -2.43528 0.64733 -0.70274 2.49904 0.75829 -2.32311 -2.25919 0.94259 -2.72383 0.47795 2.33496 -0.74645 0.79580 -2.36162 -0.71193 2.41384 -1.88367 1.24209 2.43173 -0.72569 -2.36807 0.75769 -0.78442 1.88481 0.71533 -2.89862 -2.42163 0.24761 2.38458 -1.22936 3.11091 0.01178 0.11422 -2.98491 -0.00255 3.13563 2.97583 -0.16917 -1.17104 0.91568 2.99304 2.14803 -2.04844 0.02892 -3.10277 0.00989 -0.01652 3.09614 -3.10302 -0.00493 -0.02020 3.07790 -0.00013 -3.13749 -3.07525 0.07057 1.10880 -0.96802 -3.05144 -2.10508 2.10129 0.01787 3.09334 -0.04169 0.00811 -3.12692 3.13230 0.00287 -0.03222 3.12154 -0.00332 3.13354 -3.11983 0.01703 -1.03963 1.06646 -3.12727 2.07405 -2.10305 -0.01359 -3.12846 0.00979 -0.00134 3.13691 0.01468 -3.13483 -3.09675 0.03693 -0.00706 3.13811 -3.14076 0.00441 -0.00800 3.13660 3.12666 -0.01192 0.00476 -3.14126 -3.13984 -0.00268 -0.00064 -3.14129 -3.13877 0.00375 0.00239 -3.13427 -3.14013 0.00639 2.61213 -0.06115 -2.72573 -0.51723 3.09268 0.42810 0.03866 -3.11989 -3.11526 0.00938 -2.58249 0.54454 0.04266 -3.11350 2.72238 -0.43378 -0.00338 -3.14056 -3.13069 0.01532 2.65806 -1.54326 0.52792 -0.49848 1.58339 -2.62862 -0.01812 3.13822 3.11902 -0.00783 0.00039 -3.12421 3.12720 0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000765 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.932724e-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 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 29 30 30 31 31 32 32 33 41 41 41 3 5 7 29 34 38 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 40 30 34 31 41 32 35 33 36 37 42 43 44 2.2783 2.2758 2.043 2.3618 1.8294 1.5778 1.5855 1.3534 1.3518 1.5457 1.3262 1.3511 1.3519 1.5457 1.3264 1.3592 1.3508 1.5593 1.3344 1.4082 1.8578 1.3871 1.8575 1.858 1.4071 1.861 1.3882 1.8572 1.8574 1.4051 1.8527 1.3874 1.8565 1.8566 1.1987 1.4021 1.3881 1.0949 1.4073 1.1574 1.3996 1.4933 1.3914 1.0955 1.3952 1.0943 1.0934 1.1009 1.1047 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 3 3 5 5 5 5 7 7 7 29 29 34 34 38 3 3 10 1 1 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 30 30 30 42 42 43 1 1 1 1 1 1 1 1 1 1 1 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 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 41 41 41 41 41 41 5 7 29 34 38 7 29 34 39 34 38 39 38 39 38 39 39 10 17 17 2 8 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 40 40 28 30 30 34 34 31 41 41 32 35 35 33 36 36 32 37 37 42 43 44 43 44 44 85.9932 83.4781 89.6073 115.2909 93.7795 86.2764 96.061 85.4391 94.9226 158.8204 90.6319 90.6539 87.0215 96.189 97.4347 70.71 84.985 109.7301 119.9696 129.6613 116.2748 136.5151 107.1459 109.7618 120.0671 130.0661 116.4893 136.3057 107.138 109.0414 121.8583 129.0847 119.3906 132.9128 107.6918 110.7113 122.9165 126.3488 103.8669 128.1799 127.9515 108.5375 123.8606 127.6016 110.8031 122.327 126.8687 103.7556 128.1661 128.078 108.5393 123.9374 127.5228 110.007 123.6387 126.3541 104.3248 127.7754 127.8997 108.9347 123.9278 127.1369 110.8631 108.15 109.9997 109.0933 109.6274 109.0681 120.3135 119.4725 120.2102 111.4113 121.6721 120.9246 118.502 115.1173 117.6444 122.071 120.2793 121.368 118.8416 119.7899 120.4414 119.6465 119.9067 119.2282 120.2528 120.5118 111.2804 110.6704 112.1135 107.3568 108.75 106.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 A98 A99 3 5 7 3 5 1 1 1 1 1 39 38 29 39 38 5 3 3 5 3 -1 -1 -1 -2 -2 180.9158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7727 173.0855 185.9525 176.9073 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 5 5 7 7 29 29 34 34 38 38 3 3 7 7 29 29 34 34 39 39 3 3 5 5 34 34 38 38 39 39 3 3 5 5 38 38 39 39 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 33 40 40 40 29 29 40 40 1 1 28 28 34 34 29 29 41 41 29 29 29 31 31 31 30 30 35 35 31 31 36 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 29 29 33 33 33 33 30 30 30 30 30 30 31 31 31 31 41 41 41 41 41 41 32 32 32 32 33 33 33 2 8 2 8 2 8 2 8 2 8 4 11 4 11 4 11 4 11 4 11 6 14 6 14 6 14 6 14 6 14 28 30 28 30 28 30 28 30 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 34 1 30 34 32 37 32 37 31 41 31 41 31 41 32 35 32 35 42 43 44 42 43 44 33 36 33 36 28 37 28 37.3754 -146.002 -49.3272 127.2954 133.4791 -49.8983 120.4104 -62.9669 -139.5319 37.0907 -40.2677 143.1787 43.4433 -133.1103 -129.4457 54.0007 -156.0664 27.38 133.7798 -42.7738 45.5962 -135.31 -40.7895 138.3043 -107.9266 71.1672 139.3282 -41.578 -135.6802 43.4136 -44.9422 107.997 40.9865 -166.0743 -138.7474 14.1918 136.6285 -70.4323 178.244 0.6756 6.5465 -171.0219 -0.1467 179.6572 170.5017 -9.6943 -67.0975 52.4621 171.486 123.072 -117.3684 1.6554 -177.7778 0.5632 -0.9468 177.3941 -177.7909 -0.2816 -1.1522 176.3571 -0.0075 -179.765 -176.2057 4.0368 63.5257 -55.4669 -174.839 -120.609 120.3984 1.0262 177.2363 -2.3895 0.464 -179.1618 179.4677 0.1643 -1.8456 178.851 -0.1898 179.5394 -178.7527 0.9765 -59.5649 61.1039 -179.1774 118.8357 -120.4955 -0.7768 -179.2477 0.5611 -0.0764 179.7324 0.8413 -179.6122 -177.4296 2.117 -0.4041 179.8014 -179.9521 0.2534 -0.458 179.7149 179.1468 -0.6804 0.2724 -179.9812 -179.9002 -0.1538 -0.0365 -179.9829 -179.8388 0.2148 0.137 -179.5812 -179.9167 0.3651 149.6675 -3.5027 -156.1697 -29.634 177.1958 24.5289 2.2132 -178.7569 -178.4905 0.5393 -147.969 31.1999 2.4454 -178.3858 155.9803 -24.8508 -0.1961 -179.943 -179.3805 0.8726 152.2762 -88.4407 30.2293 -28.5764 90.7067 -150.6233 -1.0369 179.8071 178.7076 -0.4484 0.0232 -179.004 179.177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 44 44 44 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 3.122813 0.000000 2.278271 1.353367 0.000000 3.122124 2.545549 3.134909 0.000000 2.275796 3.104415 3.105669 1.351102 0.000000 2.957480 2.514372 2.963688 2.529305 3.008742 0.000000 2.043012 3.062631 2.882199 3.094806 2.957911 1.359162 0.000000 3.366590 2.156096 1.326225 4.342584 4.349492 4.105176 4.030988 0.000000 4.517924 2.223467 2.250093 4.669344 5.041600 4.489202 4.802866 1.408209 0.000000 4.351071 1.351838 2.212314 3.683049 4.364945 3.615618 4.268889 2.200769 1.387097 0.000000 3.362110 4.295592 4.335717 2.154303 1.326411 4.179996 4.143979 5.505941 6.160873 5.466057 0.000000 4.514956 4.633808 5.044596 2.224430 2.250527 4.559398 4.903376 6.182879 6.558645 5.645960 1.407059 0.000000 4.349404 3.671110 4.388850 1.351874 2.210920 3.653141 4.326838 5.511781 5.677053 4.593871 2.199057 1.388208 0.000000 3.109191 4.238390 4.058988 4.281275 4.157925 2.174935 1.334418 5.063071 5.810343 5.322355 5.226891 5.960702 5.407009 0.000000 4.267616 4.562200 4.758822 4.601720 4.852257 2.228339 2.244539 5.723107 6.178459 5.483291 5.887638 6.336883 5.571209 1.405095 0.000000 4.147091 3.620487 4.165859 3.645990 4.232091 1.350752 2.206757 5.168808 5.397267 4.480111 5.287013 5.513532 4.544129 2.205382 1.387367 0.000000 3.217641 1.545650 2.512080 1.545677 2.511412 1.559318 2.552662 3.617129 3.735898 2.623681 3.621096 3.743322 2.628053 3.665165 3.756852 2.629041 0.000000 4.413426 2.256814 3.490148 2.251812 3.487620 2.256007 3.514465 4.393060 4.145901 2.819903 4.396249 4.152034 2.820128 4.420581 4.143269 2.803834 1.198683 0.000000 6.272227 6.405034 6.850198 4.038496 4.055339 6.327430 6.692945 7.928769 8.233340 7.304335 2.942532 1.857178 2.925115 7.665366 7.970501 7.155883 5.506641 5.719661 0.000000 6.277074 4.037324 4.055472 6.447809 6.853734 6.244407 6.576400 2.944025 1.857530 2.922945 7.913070 8.243009 7.346901 7.480091 7.768498 7.009968 5.497125 5.709260 9.821852 0.000000 6.015589 6.321443 6.536937 6.365484 6.640987 4.039750 4.049542 7.393902 7.775398 7.107357 7.587694 7.966568 7.210948 2.935432 1.856507 2.921602 5.511847 5.695723 9.476265 9.218318 0.000000 5.962161 2.842255 4.002759 4.453644 5.494855 4.510346 5.524717 4.028733 2.919098 1.857973 6.426989 6.207898 4.959783 6.457118 6.247216 5.027610 3.399695 2.865412 7.638288 3.663154 7.670391 0.000000 3.988853 3.951373 2.808607 5.853815 5.517168 5.518767 5.052301 1.857834 2.921619 4.019257 6.578978 7.492065 7.048236 5.892674 6.791555 6.544137 5.302265 6.185679 9.194706 3.658132 8.346132 5.789862 0.000000 5.798157 4.441180 5.372866 4.457158 5.422219 2.840954 3.999203 6.231776 6.056892 4.922533 6.330323 6.159967 4.976592 4.028659 2.912377 1.856614 3.386330 2.822912 7.587557 7.448598 3.648706 4.757662 7.813277 0.000000 3.752101 5.720252 5.182713 5.767428 5.289935 3.967913 2.819975 6.031043 7.015753 6.797188 6.216667 7.184691 6.890325 1.852707 2.914287 4.018448 5.359868 6.223375 8.809525 8.593012 3.640656 8.123218 6.343866 5.781132 0.000000 5.962067 4.466556 5.536412 2.842785 4.001045 4.521230 5.552181 6.496859 6.273119 4.993474 4.026260 2.918608 1.857447 6.499476 6.288737 5.052357 3.403997 2.864011 3.664940 7.721804 7.722277 4.640553 8.222042 4.775904 8.173852 0.000000 3.967627 5.778579 5.459837 3.949350 2.804088 5.615436 5.194654 6.521645 7.413800 6.962073 1.861041 2.930104 4.024100 6.118762 7.023227 6.706586 5.305492 6.193808 3.671437 9.113562 8.633873 8.120678 7.165753 7.957420 6.619364 5.795977 0.000000 3.156238 4.177118 3.294368 4.332155 3.473102 5.510946 5.050454 3.618898 4.633095 4.889301 3.868945 4.895777 5.100419 6.236365 7.284700 6.850365 4.881148 5.904270 6.249704 5.959067 9.093559 6.477858 3.749794 8.167983 6.791303 6.671501 3.962198 0.000000 2.361842 4.379658 3.270331 4.513372 3.448568 5.171359 4.395571 3.745717 5.011440 5.286919 3.995703 5.252632 5.469542 5.413453 6.617443 6.440580 4.949515 6.097797 6.721254 6.450883 8.340858 7.010162 3.606428 7.978676 5.667878 7.168967 3.864916 1.402063 0.000000 3.324051 5.476974 4.222458 5.867247 4.793800 6.211674 5.267010 4.405075 5.748786 6.270321 5.322961 6.621829 6.864160 6.085043 7.384282 7.399467 6.167869 7.329697 8.035973 6.968816 8.987946 8.072608 3.634565 9.030580 5.958248 8.562215 4.919107 2.444257 1.407325 0.000000 4.546653 6.195886 4.956292 6.810220 5.823814 7.318441 6.482409 4.815462 6.039183 6.764619 6.282072 7.491367 7.738837 7.354164 8.611919 8.540644 7.091733 8.196287 8.805627 6.953044 10.236028 8.538543 3.732898 10.087513 7.269886 9.359176 5.850143 2.777980 2.401501 1.399590 0.000000 4.991619 6.030895 4.945699 6.684785 5.836463 7.542870 6.924266 4.682676 5.694844 6.430586 6.210364 7.253674 7.481960 7.959051 9.112898 8.832649 7.027223 8.035934 8.467072 6.461228 10.835087 8.081631 3.828397 10.216359 8.156946 8.980435 5.934317 2.400995 2.777447 2.433545 1.391385 0.000000 4.428317 5.090206 4.198713 5.557285 4.811890 6.732995 6.303978 4.111547 4.993349 5.515586 5.131236 6.043858 6.247194 7.471324 8.518119 8.065180 6.013060 6.957844 7.240239 5.943553 10.316873 7.057838 3.842285 9.320483 7.954301 7.685524 5.096745 1.388117 2.420185 2.826898 2.418601 1.395197 0.000000 1.829370 4.430368 3.478247 4.035832 2.804232 4.671260 3.806630 4.286428 5.522935 5.546179 3.277456 4.638788 4.961176 4.760914 5.986548 5.889974 4.634667 5.807150 6.111817 7.135236 7.677182 7.186133 4.430232 7.488997 4.985749 6.753040 3.044794 2.203219 1.157428 2.168647 3.391364 3.876155 3.427761 0.000000 5.406547 7.144431 5.861184 7.847759 6.842621 8.192934 7.275900 5.618697 6.842378 7.668306 7.304510 8.545616 8.805324 8.032154 9.325591 9.363117 8.069532 9.183330 9.842531 7.607195 10.863989 9.463687 4.275398 10.958064 7.742223 10.435432 6.760166 3.873318 3.395494 2.153657 1.095505 2.156539 3.408878 4.287508 0.000000 6.063495 6.884933 5.841399 7.652238 6.861402 8.545079 7.965416 5.409936 6.289303 7.133863 7.195449 8.173257 8.400435 8.997941 10.135158 9.830855 7.965934 8.924820 9.300595 6.784913 11.850451 8.715925 4.416705 11.165609 9.179711 9.824277 6.892081 3.394424 3.871678 3.418696 2.153980 1.094270 2.160188 4.965491 2.476944 0.000000 5.218818 5.355332 4.678914 5.816827 5.246590 7.231425 6.979970 4.504148 5.114697 5.598785 5.462698 6.163417 6.341307 8.211947 9.159455 8.567029 6.306605 7.121410 7.210429 5.881154 10.988180 6.946711 4.439135 9.659872 8.851452 7.608445 5.560981 2.156793 3.412870 3.920279 3.411240 2.165909 1.093403 4.331560 4.312708 2.495936 0.000000 1.577825 3.968254 2.855513 4.600350 3.852262 3.763605 2.595097 3.493590 4.794507 4.975741 4.908023 6.090361 5.879927 3.154746 4.457573 4.701739 4.350683 5.494631 7.834675 6.344743 5.980789 6.708468 3.486165 6.460379 3.172349 7.405874 5.252241 3.882363 2.771382 3.061227 4.275602 5.044539 4.890230 2.565757 4.890572 6.053445 5.819116 0.000000 1.585499 4.598753 3.858637 3.960807 2.883106 3.747672 2.600314 4.918841 6.096514 5.880046 3.545821 4.823427 4.976506 3.168065 4.455405 4.687014 4.338141 5.477709 6.381356 7.844258 5.981204 7.400283 5.287555 6.439582 3.211690 6.691645 3.580970 4.055772 2.983208 3.654935 5.035484 5.730709 5.334202 1.985968 5.760008 6.818917 6.212207 2.136813 0.000000 3.155404 3.681925 3.128830 3.481235 2.763116 5.050406 4.820423 3.677313 4.474217 4.441744 3.072980 3.928879 4.107350 6.093232 7.000114 6.399807 4.206941 5.143786 5.288643 5.917792 8.844933 5.852861 4.302999 7.565478 6.902254 5.637735 3.527813 1.094920 2.162229 3.429565 3.872627 3.398112 2.157601 2.528745 4.967841 4.305112 2.489943 4.248056 4.131539 0.000000 3.622991 6.227807 4.950987 6.557739 5.437066 6.459820 5.298453 5.220240 6.624065 7.115164 6.007204 7.379684 7.625075 5.812975 7.193459 7.487775 6.762981 7.954217 8.819737 7.876982 8.603473 8.941095 4.339672 9.249669 5.242472 9.361974 5.469622 3.823763 2.538125 1.493264 2.509237 3.796582 4.320031 2.745362 2.701256 4.662786 5.413391 2.870397 3.464546 4.697959 0.000000 4.713435 7.286635 5.993827 7.601038 6.442372 7.556297 6.378162 6.161013 7.552592 8.126158 6.906079 8.289443 8.622792 6.828908 8.219705 8.567035 7.853030 9.044099 9.631189 8.684071 9.559803 9.962244 5.079927 10.340400 6.093733 10.382547 6.161364 4.563590 3.407382 2.152919 2.662283 4.035100 4.821611 3.677288 2.435324 4.722144 5.892552 3.936052 4.439458 5.512479 1.100891 0.000000 3.625160 6.030767 4.725053 6.696543 5.714249 6.207639 5.021958 4.875093 6.270321 6.840445 6.481916 7.813807 7.876937 5.403206 6.754374 7.134665 6.649368 7.813402 9.381353 7.451219 8.074634 8.680083 3.869185 8.901034 4.754764 9.527621 6.200856 4.322756 3.056574 2.148190 3.043407 4.294077 4.821208 3.297095 3.143025 5.117929 5.895106 2.449817 3.643979 5.158651 1.104676 1.777038 0.000000 3.322565 6.257058 5.087171 6.217578 5.025565 6.106621 4.881846 5.612110 7.005221 7.297754 5.506931 6.905469 7.233412 5.305138 6.704641 7.078204 6.538687 7.735058 8.299801 8.428215 8.067855 9.064907 5.040496 8.877313 4.636406 9.014608 4.858269 4.094537 2.722135 2.163502 3.388427 4.562073 4.852148 2.444682 3.697698 5.503240 5.926249 2.756541 2.713278 4.792576 1.101270 1.790019 1.766811 0.000000 0.0374193 0.0364750 0.0337335 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 702 702 702 704 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -24236.5017169448 -24236.5017169 1 2.413520782195e+04 -8.087083750403e+04 2.097976183889e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354275546 LenY= 3353709290 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. Defaulting to unpruned grid for atomic number 77. 13260 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.10D-13 1.00D-09 XBig12= 4.48D+02 7.51D+00. AX will form 80 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.10D-13 1.00D-09 XBig12= 5.04D+01 9.20D-01. 132 vectors produced by pass 2 Test12= 1.10D-13 1.00D-09 XBig12= 1.12D+00 1.08D-01. 132 vectors produced by pass 3 Test12= 1.10D-13 1.00D-09 XBig12= 3.84D-02 1.60D-02. 132 vectors produced by pass 4 Test12= 1.10D-13 1.00D-09 XBig12= 6.53D-04 1.71D-03. 132 vectors produced by pass 5 Test12= 1.10D-13 1.00D-09 XBig12= 2.76D-06 1.06D-04. 107 vectors produced by pass 6 Test12= 1.10D-13 1.00D-09 XBig12= 7.86D-09 5.55D-06. 29 vectors produced by pass 7 Test12= 1.10D-13 1.00D-09 XBig12= 2.29D-11 3.32D-07. 3 vectors produced by pass 8 Test12= 1.10D-13 1.00D-09 XBig12= 6.08D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 931 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 464.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.334 28.876 526.978 -33.142 -42.232 458.546 559.520 49.168 674.995 -56.119 -69.916 652.619 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT112883.600S 2024-10-24T23:17:40.000 -483.17177 -483.17058 -483.16827 -483.16750 -62.82046 -62.81851 -62.81715 -62.81391 -62.81314 -62.81088 -62.80970 -62.80739 -62.80648 -56.54469 -56.54271 -56.54135 -56.54029 -56.54008 -56.53834 -56.53815 -56.53804 -56.53735 -56.53698 -56.53679 -56.53511 -56.53390 -56.53376 -56.53363 -56.53300 -56.53276 -56.53159 -56.53065 -56.53064 -56.53058 -56.52946 -56.52941 -56.52716 -56.52711 -56.52636 -56.52617 -14.49392 -14.48903 -14.48424 -14.48162 -14.47025 -14.46637 -10.35677 -10.35319 -10.35123 -10.35096 -10.34611 -10.34254 -10.31703 -10.31473 -10.31165 -10.27651 -10.27402 -10.26613 -10.26356 -10.25692 -10.25586 -10.24570 -8.87969 -8.87775 -8.87639 -8.87313 -8.87234 -8.87009 -8.86891 -8.86660 -8.86562 -6.85776 -6.66501 -6.66299 -6.66160 -6.65810 -6.65761 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0.38022 0.38278 0.39190 0.39505 0.40492 0.41465 0.41703 0.42295 0.42738 0.43354 0.43824 0.43948 0.44077 0.44582 0.44978 0.45053 0.45598 0.45900 0.46224 0.46785 0.46927 0.47187 0.47293 0.47374 0.47602 0.48006 0.48772 0.49011 0.49606 0.49844 0.49928 0.50012 0.50103 0.50214 0.50553 0.50955 0.51156 0.51224 0.51329 0.51416 0.51469 0.51758 0.51835 0.52129 0.52372 0.52598 0.52869 0.53161 0.53225 0.53624 0.54081 0.54329 0.54665 0.54870 0.55255 0.55820 0.56097 0.56435 0.56491 0.57181 0.57512 0.58160 0.58344 0.58577 0.58940 0.59218 0.59525 0.59987 0.60563 0.60697 0.60866 0.61153 0.61629 0.62032 0.62331 0.62380 0.62600 0.62959 0.63062 0.63200 0.63592 0.63894 0.64415 0.64664 0.65271 0.65596 0.65980 0.66253 0.66726 0.66979 0.67514 0.67808 0.67836 0.68188 0.68514 0.69620 0.70092 0.71068 0.71219 0.71656 0.72285 0.72763 0.73300 0.73447 0.74354 0.74649 0.75020 0.75187 0.75306 0.76069 0.76939 0.77302 0.78077 0.78296 0.78346 0.79225 0.80312 0.81014 0.81314 0.81521 0.82715 0.83196 0.84343 0.84496 0.86047 0.86757 0.87606 0.87938 0.88115 0.88952 0.89256 0.89875 0.90659 0.91379 0.92506 0.93243 0.94364 0.95204 0.96023 0.96949 0.97723 0.98456 0.99309 1.00213 1.01090 1.01234 1.01410 1.02079 1.02539 1.04073 1.04602 1.04958 1.06265 1.07437 1.08112 1.08517 1.08769 1.09555 1.09975 1.10723 1.11221 1.12938 1.14871 1.15953 1.17565 1.19181 1.19292 1.20528 1.20591 1.21849 1.22381 1.23055 1.24252 1.25820 1.26299 1.27234 1.27802 1.29444 1.30389 1.31001 1.32121 1.33429 1.34015 1.36511 1.37141 1.38803 1.39846 1.41302 1.42532 1.44400 1.45438 1.46421 1.46492 1.46798 1.47288 1.47510 1.49007 1.50157 1.51125 1.51944 1.53206 1.53591 1.54262 1.55869 1.56153 1.58206 1.58833 1.61174 1.62455 1.63129 1.64028 1.64294 1.65531 1.67345 1.68046 1.68120 1.69973 1.71163 1.71480 1.73597 1.73989 1.75398 1.75893 1.76815 1.77293 1.78443 1.78962 1.79988 1.80256 1.80871 1.81506 1.82332 1.82783 1.84084 1.84473 1.85413 1.85922 1.86756 1.88133 1.90094 1.90760 1.91849 1.93004 1.93981 1.94495 1.94843 1.96299 1.97487 1.99592 1.99811 2.00543 2.02731 2.03942 2.04172 2.04832 2.05176 2.07980 2.08317 2.09183 2.10031 2.10776 2.11623 2.13521 2.13680 2.13930 2.15490 2.16714 2.17979 2.19526 2.20019 2.20451 2.21037 2.21333 2.22019 2.22340 2.23614 2.25412 2.26170 2.27365 2.28466 2.30148 2.31087 2.31683 2.33893 2.34059 2.36200 2.39272 2.42604 2.45148 2.45727 2.47897 2.50617 2.51132 2.51404 2.51867 2.53454 2.54493 2.56318 2.60028 2.60122 2.60755 2.62678 2.64631 2.65695 2.67758 2.69013 2.69422 2.69863 2.70433 2.70742 2.73470 2.76158 2.77080 2.77478 2.78713 2.81161 2.84061 2.84469 2.85348 2.86604 2.87370 2.88434 2.88614 2.89156 2.91779 2.93039 2.94943 2.96129 3.00318 3.00739 3.01325 3.02978 3.12863 3.13146 3.19895 3.22080 3.40597 3.43097 3.43985 3.45396 3.46069 3.46120 3.46299 3.46441 3.46568 3.46895 3.47083 3.47633 3.47783 3.48067 3.48276 3.48850 3.48897 3.49283 3.49935 3.49981 3.50252 3.50370 3.51029 3.51426 3.52021 3.52854 3.52895 3.53504 3.56716 3.56987 3.57397 3.63654 3.63874 3.64128 3.66331 3.66414 3.67040 3.73144 3.73789 3.74797 3.80212 3.80417 3.80758 3.88455 3.89251 3.89643 3.90505 3.90564 3.91316 57.17879 359.19331 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 43 44 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H H C H H H 0.277087 -0.068650 -0.203418 -0.066363 -0.207384 -0.067546 -0.210123 0.039639 -0.134900 0.055714 0.027437 -0.134727 0.057135 0.069299 -0.137954 0.057233 0.124812 -0.080351 0.047443 0.043463 0.054271 0.053060 0.049461 0.063442 0.074713 0.056006 0.047583 0.075049 -0.125967 -0.016421 -0.063913 0.006829 -0.024948 0.065492 0.016016 0.033727 0.029601 -0.056572 -0.066680 0.040053 0.008966 0.042513 0.078799 0.071074 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 41 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C C 0.153835 -0.068650 -0.203418 -0.066363 -0.207384 -0.067546 -0.210123 0.039639 -0.134900 0.055714 0.027437 -0.134727 0.057135 0.069299 -0.137954 0.057233 0.044461 0.047443 0.043463 0.054271 0.053060 0.049461 0.063442 0.074713 0.056006 0.047583 0.115102 -0.060474 -0.016421 -0.047896 0.040556 0.004653 0.201352 -0.00000 -6.75544157e-02 6.64298129e-01 2.27800954e-01 4.09334238e+02 2.88760379e+01 5.26977671e+02 -3.31424641e+01 -4.22322294e+01 4.58546325e+02 -5.8422 0.0042 0.0071 0.0080 3.6431 8.5772 13.4929 17.4036 22.1713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4913 17.2918 22.0764 27.1172 27.5563 36.8542 47.2466 48.6110 53.7306 55.0390 55.8815 73.3790 88.9226 93.6843 101.0121 102.9813 104.8398 106.1774 114.5985 120.1654 124.1922 128.5543 135.4619 148.4884 154.9410 162.8305 166.7235 181.6586 185.7036 191.2927 193.5852 236.7477 245.1578 245.8023 246.1032 261.2285 285.5148 306.3738 321.2412 345.4808 351.3337 383.0875 425.5843 436.5390 455.1543 473.2498 489.2436 492.4212 507.3610 521.8279 528.9593 530.1677 549.4307 583.6273 625.1621 633.7612 664.9783 673.3945 675.8071 679.2785 687.2770 703.4355 722.1905 757.5549 759.9137 771.1218 805.4589 813.0225 832.7581 876.2824 891.7182 917.4663 961.8770 974.0094 991.3506 1004.9760 1018.0620 1028.6437 1031.9711 1033.9162 1045.8976 1051.3220 1069.0639 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0.000001628 -0.000009758 -0.000001665 0.000002979 0.000006150 -0.000006435 -0.000000627 0.000002542 -0.000006059 -0.000000728 -0.000004076 0.000001541 -0.000000857 -0.000004600 -0.000002061 0.000002480 0.000007114 -0.000010814 0.000001029 0.000000483 -0.000013649 -0.000000718 -0.000006237 0.000008426 0.000001765 0.000006598 0.000012045 -0.000001456 -0.000000360 -0.000005371 -0.000003412 -0.000005935 0.000005551 -0.000003473 0.000014281 0.000013095 0.000000842 0.000006394 0.000007340 0.000001803 0.000003634 0.000019961 0.000001061 -0.000000244 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;41,33,28,32,29,31,30;1;38;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:44nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3CC3C3C3C3H2HHHHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s1s29;s31;s32;s33;s1;s1;s28;s30;s41;s41;s41;/rC:17.4228,3.4172,12.3748;17.6019,2.4207,15.3289;18.1129,3.3992,14.546;15.3925,1.8838,14.1843;15.3896,2.7906,13.1827;17.5164,.6876,13.5093;17.9134,1.4353,12.4459;18.9652,4.0906,15.2906;19.0099,3.5788,16.6017;18.1261,2.5102,16.5718;14.1213,3.046,12.8905;13.2585,2.3045,13.7185;14.1213,1.5747,14.5248;18.5782,.6334,11.6119;18.6243,-.6706,12.1332;17.9396,-.5835,13.3367;16.7296,1.3082,14.7039;16.5117,.4535,15.5156;11.4014,2.2983,13.7281;20.0248,4.1821,18.0358;19.4225,-2.1685,11.3811;17.6872,1.3626,17.9655;19.9732,5.5019,14.6244;17.6323,-1.9521,14.5531;19.3112,1.2014,10.0079;13.6703,.3699,15.8646;13.6298,4.2317,11.5428;16.3801,6.076,13.7185;17.0468,5.7437,12.5307;17.8866,6.6727,11.8885;18.0715,7.9155,12.5049;17.4458,8.2275,13.7079;16.5952,7.3076,14.3217;16.5749,4.9464,11.8369;18.7206,8.6538,12.0215;17.6128,9.2068,14.1668;16.0903,7.5577,15.2587;18.8547,3.7695,11.8135;17.0116,3.2794,10.8498;15.6965,5.3517,14.1733;18.5809,6.3584,10.6044;18.7679,7.2708,10.0175;19.5598,5.8837,10.7964;18.0075,5.6507,9.9854;/R:/0/N:41,32,33,31,28,30,9,12,15,10,13,16,8,11,14,29,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,34/E:(7,8,9)(10,11,12)(13,14,15)(18,19,20)(21,22,23)(24,25,26)(28,29,30)(31,32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,27.7,34.2 Gaussian 16 24-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2TZVP SP #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 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 0 0 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;41,33,28,32,29,31,30;1;38;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:44nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3CC3C3C3C3H2HHHHHHCHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s1s29;s31;s32;s33;s1;s1;s28;s30;s41;s41;s41;/rC:17.4228,3.4172,12.3748;17.6019,2.4207,15.3289;18.1129,3.3992,14.546;15.3925,1.8838,14.1843;15.3896,2.7906,13.1827;17.5164,.6876,13.5093;17.9134,1.4353,12.4459;18.9652,4.0906,15.2906;19.0099,3.5788,16.6017;18.1261,2.5102,16.5718;14.1213,3.046,12.8905;13.2585,2.3045,13.7185;14.1213,1.5747,14.5248;18.5782,.6334,11.6119;18.6243,-.6706,12.1332;17.9396,-.5835,13.3367;16.7296,1.3082,14.7039;16.5117,.4535,15.5156;11.4014,2.2983,13.7281;20.0248,4.1821,18.0358;19.4225,-2.1685,11.3811;17.6872,1.3626,17.9655;19.9732,5.5019,14.6244;17.6323,-1.9521,14.5531;19.3112,1.2014,10.0079;13.6703,.3699,15.8646;13.6298,4.2317,11.5428;16.3801,6.076,13.7185;17.0468,5.7437,12.5307;17.8866,6.6727,11.8885;18.0715,7.9155,12.5049;17.4458,8.2275,13.7079;16.5952,7.3076,14.3217;16.5749,4.9464,11.8369;18.7206,8.6538,12.0215;17.6128,9.2068,14.1668;16.0903,7.5577,15.2587;18.8547,3.7695,11.8135;17.0116,3.2794,10.8498;15.6965,5.3517,14.1733;18.5809,6.3584,10.6044;18.7679,7.2708,10.0175;19.5598,5.8837,10.7964;18.0075,5.6507,9.9854;/R:/0/N:41,32,33,31,28,30,9,12,15,10,13,16,8,11,14,29,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7,34/E:(7,8,9)(10,11,12)(13,14,15)(18,19,20)(21,22,23)(24,25,26)(28,29,30)(31,32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,27.7,34.2 NProcShared=40 LindaWorkers=c10-45-ib mem=25GB chk=TpBr3Ir-o-tol2-H-H.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=12,74=-54,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=12/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TpBr3Ir-o-tol2-H-H Redundant internal coordinates found in file. (old form). 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 44 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 12 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 44 44 44 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 3.122813 0.000000 2.278271 1.353367 0.000000 3.122124 2.545549 3.134909 0.000000 2.275796 3.104415 3.105669 1.351102 0.000000 2.957480 2.514372 2.963688 2.529305 3.008742 0.000000 2.043012 3.062631 2.882199 3.094806 2.957911 1.359162 0.000000 3.366590 2.156096 1.326225 4.342584 4.349492 4.105176 4.030988 0.000000 4.517924 2.223467 2.250093 4.669344 5.041600 4.489202 4.802866 1.408209 0.000000 4.351071 1.351838 2.212314 3.683049 4.364945 3.615618 4.268889 2.200769 1.387097 0.000000 3.362110 4.295592 4.335717 2.154303 1.326411 4.179996 4.143979 5.505941 6.160873 5.466057 0.000000 4.514956 4.633808 5.044596 2.224430 2.250527 4.559398 4.903376 6.182879 6.558645 5.645960 1.407059 0.000000 4.349404 3.671110 4.388850 1.351874 2.210920 3.653141 4.326838 5.511781 5.677053 4.593871 2.199057 1.388208 0.000000 3.109191 4.238390 4.058988 4.281275 4.157925 2.174935 1.334418 5.063071 5.810343 5.322355 5.226891 5.960702 5.407009 0.000000 4.267616 4.562200 4.758822 4.601720 4.852257 2.228339 2.244539 5.723107 6.178459 5.483291 5.887638 6.336883 5.571209 1.405095 0.000000 4.147091 3.620487 4.165859 3.645990 4.232091 1.350752 2.206757 5.168808 5.397267 4.480111 5.287013 5.513532 4.544129 2.205382 1.387367 0.000000 3.217641 1.545650 2.512080 1.545677 2.511412 1.559318 2.552662 3.617129 3.735898 2.623681 3.621096 3.743322 2.628053 3.665165 3.756852 2.629041 0.000000 4.413426 2.256814 3.490148 2.251812 3.487620 2.256007 3.514465 4.393060 4.145901 2.819903 4.396249 4.152034 2.820128 4.420581 4.143269 2.803834 1.198683 0.000000 6.272227 6.405034 6.850198 4.038496 4.055339 6.327430 6.692945 7.928769 8.233340 7.304335 2.942532 1.857178 2.925115 7.665366 7.970501 7.155883 5.506641 5.719661 0.000000 6.277074 4.037324 4.055472 6.447809 6.853734 6.244407 6.576400 2.944025 1.857530 2.922945 7.913070 8.243009 7.346901 7.480091 7.768498 7.009968 5.497125 5.709260 9.821852 0.000000 6.015589 6.321443 6.536937 6.365484 6.640987 4.039750 4.049542 7.393902 7.775398 7.107357 7.587694 7.966568 7.210948 2.935432 1.856507 2.921602 5.511847 5.695723 9.476265 9.218318 0.000000 5.962161 2.842255 4.002759 4.453644 5.494855 4.510346 5.524717 4.028733 2.919098 1.857973 6.426989 6.207898 4.959783 6.457118 6.247216 5.027610 3.399695 2.865412 7.638288 3.663154 7.670391 0.000000 3.988853 3.951373 2.808607 5.853815 5.517168 5.518767 5.052301 1.857834 2.921619 4.019257 6.578978 7.492065 7.048236 5.892674 6.791555 6.544137 5.302265 6.185679 9.194706 3.658132 8.346132 5.789862 0.000000 5.798157 4.441180 5.372866 4.457158 5.422219 2.840954 3.999203 6.231776 6.056892 4.922533 6.330323 6.159967 4.976592 4.028659 2.912377 1.856614 3.386330 2.822912 7.587557 7.448598 3.648706 4.757662 7.813277 0.000000 3.752101 5.720252 5.182713 5.767428 5.289935 3.967913 2.819975 6.031043 7.015753 6.797188 6.216667 7.184691 6.890325 1.852707 2.914287 4.018448 5.359868 6.223375 8.809525 8.593012 3.640656 8.123218 6.343866 5.781132 0.000000 5.962067 4.466556 5.536412 2.842785 4.001045 4.521230 5.552181 6.496859 6.273119 4.993474 4.026260 2.918608 1.857447 6.499476 6.288737 5.052357 3.403997 2.864011 3.664940 7.721804 7.722277 4.640553 8.222042 4.775904 8.173852 0.000000 3.967627 5.778579 5.459837 3.949350 2.804088 5.615436 5.194654 6.521645 7.413800 6.962073 1.861041 2.930104 4.024100 6.118762 7.023227 6.706586 5.305492 6.193808 3.671437 9.113562 8.633873 8.120678 7.165753 7.957420 6.619364 5.795977 0.000000 3.156238 4.177118 3.294368 4.332155 3.473102 5.510946 5.050454 3.618898 4.633095 4.889301 3.868945 4.895777 5.100419 6.236365 7.284700 6.850365 4.881148 5.904270 6.249704 5.959067 9.093559 6.477858 3.749794 8.167983 6.791303 6.671501 3.962198 0.000000 2.361842 4.379658 3.270331 4.513372 3.448568 5.171359 4.395571 3.745717 5.011440 5.286919 3.995703 5.252632 5.469542 5.413453 6.617443 6.440580 4.949515 6.097797 6.721254 6.450883 8.340858 7.010162 3.606428 7.978676 5.667878 7.168967 3.864916 1.402063 0.000000 3.324051 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0.000000 0.0374193 0.0364750 0.0337335 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1365 1360 1363 1364 1365 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -24239.7966056710 -24239.8726432592 -0.076037588206 -24240.4068771775 -0.534233918301 -24240.4055171755 0.001360002076 -24240.4088023040 -0.003285128536 -24240.4093775372 -0.000575233218 -24240.4093945418 -0.000017004601 -24240.4094302135 -0.000035671706 -24240.4094310738 -0.000000860284 -24240.4094314782 -0.000000404405 -24240.4094315164 -0.000000038199 -24240.4094315198 -0.000000003412 -24240.4094315206 -0.000000000826 -24240.4094315202 0.000000000491 -24240.4094315 14 2.414098061304e+04 -8.088291516854e+04 2.098215899774e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3351257369 LenY= 3349196709 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. Fock matrices will be formed incrementally for 20 cycles. 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1.30926 1.31226 1.31415 1.31689 1.32105 1.32417 1.33034 1.33432 1.33918 1.34411 1.34890 1.35567 1.35852 1.36611 1.36936 1.37264 1.37390 1.37854 1.38331 1.38747 1.39203 1.39668 1.39792 1.40233 1.40992 1.41224 1.41744 1.42321 1.42340 1.42719 1.42972 1.43713 1.43994 1.44301 1.44980 1.45231 1.45394 1.45888 1.46200 1.46446 1.47094 1.47594 1.47817 1.48147 1.48484 1.48825 1.49011 1.49595 1.49876 1.50155 1.50282 1.50534 1.50840 1.50990 1.51125 1.51427 1.51777 1.51887 1.51969 1.52181 1.52222 1.52243 1.52632 1.52801 1.53075 1.53197 1.53408 1.53742 1.53887 1.53943 1.54062 1.54329 1.54429 1.54693 1.54911 1.55207 1.55493 1.56008 1.56148 1.56365 1.56891 1.56996 1.57404 1.57574 1.57885 1.58380 1.58920 1.59421 1.59509 1.59763 1.60165 1.60330 1.60659 1.60871 1.61195 1.61643 1.61766 1.62534 1.62660 1.62899 1.63308 1.63414 1.63628 1.63801 1.64248 1.64494 1.64617 1.64992 1.65376 1.65677 1.65950 1.66131 1.66367 1.66725 1.67284 1.67739 1.67812 1.67988 1.68565 1.68698 1.69054 1.69534 1.69800 1.70170 1.70213 1.70619 1.70955 1.71182 1.71274 1.71775 1.72376 1.73053 1.73386 1.73881 1.74687 1.75105 1.75330 1.75618 1.76081 1.76437 1.76909 1.77166 1.77493 1.77975 1.78134 1.78521 1.78805 1.79354 1.79856 1.80023 1.80359 1.80592 1.81203 1.81365 1.82161 1.83052 1.83131 1.83982 1.84494 1.85216 1.86048 1.86370 1.86588 1.86851 1.87391 1.87579 1.88060 1.88095 1.88867 1.89095 1.89204 1.89683 1.90437 1.90654 1.91002 1.91337 1.91506 1.92274 1.92459 1.92788 1.93122 1.93330 1.93992 1.94550 1.95534 1.96269 1.97388 1.97610 1.98129 1.99022 2.00503 2.00850 2.01211 2.02602 2.03032 2.03841 2.04254 2.04799 2.05397 2.05643 2.07075 2.07315 2.08717 2.08909 2.09318 2.10294 2.11595 2.11909 2.12114 2.13209 2.13443 2.15606 2.16892 2.17153 2.18008 2.18561 2.19361 2.19993 2.20270 2.21357 2.21602 2.22107 2.24119 2.25189 2.26118 2.26821 2.27741 2.28709 2.28941 2.29316 2.30526 2.31256 2.32096 2.32701 2.33721 2.33976 2.34555 2.35357 2.36003 2.36249 2.37053 2.38722 2.39166 2.39589 2.40634 2.41696 2.42058 2.42645 2.43506 2.43648 2.44065 2.45965 2.46983 2.47570 2.48222 2.49193 2.49765 2.50170 2.51135 2.51642 2.53650 2.54401 2.57107 2.57237 2.57545 2.58378 2.59147 2.59292 2.59542 2.60413 2.61056 2.61523 2.61924 2.62331 2.63154 2.63762 2.65449 2.65792 2.66431 2.66842 2.67453 2.67741 2.68532 2.68604 2.70554 2.71005 2.71214 2.72210 2.72944 2.73182 2.73597 2.74509 2.74958 2.75255 2.75421 2.75590 2.76438 2.76772 2.77533 2.77890 2.78894 2.79231 2.79886 2.79955 2.80448 2.80798 2.82143 2.82701 2.83168 2.83713 2.83907 2.85554 2.86361 2.87482 2.88730 2.88901 2.89380 2.90751 2.90996 2.92952 2.93701 2.95842 2.96331 2.97841 2.98268 2.98434 2.99277 2.99725 3.00253 3.01210 3.01847 3.03168 3.03427 3.03922 3.04727 3.04917 3.05450 3.06286 3.06313 3.06876 3.07267 3.07942 3.08836 3.08981 3.09365 3.09594 3.10390 3.10798 3.11648 3.12537 3.13352 3.14162 3.14823 3.15198 3.15270 3.16012 3.16114 3.16938 3.17410 3.17846 3.18591 3.19348 3.19654 3.20500 3.20988 3.21038 3.22411 3.23243 3.23753 3.24191 3.24467 3.26532 3.26694 3.27269 3.27681 3.28138 3.28496 3.28650 3.29092 3.29510 3.29864 3.30883 3.31784 3.32227 3.33190 3.33525 3.33736 3.34984 3.35463 3.36284 3.36486 3.36983 3.37158 3.37686 3.38278 3.38842 3.39403 3.39546 3.40062 3.40923 3.41271 3.43286 3.43620 3.44049 3.44643 3.44805 3.46125 3.46406 3.46879 3.47472 3.47946 3.48793 3.50074 3.50524 3.51284 3.51952 3.53249 3.53551 3.54231 3.55217 3.56544 3.57344 3.57895 3.59077 3.60298 3.64245 3.65090 3.65201 3.65505 3.66110 3.67031 3.67670 3.68184 3.70011 3.72711 3.73696 3.74254 3.74650 3.75072 3.75275 3.75724 3.77064 3.77583 3.78816 3.80013 3.81009 3.81404 3.82958 3.83932 3.85579 3.86513 3.88299 3.89688 3.91003 3.92627 3.92995 3.96261 3.97896 3.99864 4.00140 4.00580 4.00935 4.01201 4.01649 4.02655 4.02909 4.03190 4.03507 4.04125 4.04581 4.05187 4.05781 4.06141 4.06785 4.07353 4.07570 4.07815 4.08057 4.08595 4.08771 4.09396 4.09905 4.10434 4.11041 4.11356 4.11693 4.11907 4.12550 4.12916 4.13586 4.13949 4.14958 4.15611 4.16498 4.16636 4.17178 4.17375 4.17557 4.18528 4.18906 4.19855 4.20357 4.21008 4.21271 4.21578 4.22040 4.22403 4.22689 4.23212 4.24519 4.24831 4.25501 4.26306 4.26542 4.26992 4.28022 4.29444 4.30219 4.30640 4.31346 4.32730 4.35816 4.37110 4.37611 4.37959 4.38098 4.38734 4.39466 4.41153 4.41704 4.42243 4.42903 4.43953 4.49443 4.50171 4.50685 4.53206 4.55392 4.56241 4.57132 4.58985 4.59421 4.59837 4.60330 4.63165 4.64087 4.64743 4.66784 4.68243 4.69956 4.70387 4.71916 4.72454 4.73344 4.74614 4.75697 4.76047 4.77235 4.81701 4.82122 4.83243 4.84592 4.85745 4.86190 4.86684 4.87328 4.87918 4.89403 4.90188 4.91838 4.93753 4.94397 4.95515 4.96953 4.99371 4.99984 5.00808 5.02154 5.03084 5.06453 5.07393 5.08723 5.09257 5.10122 5.10692 5.12242 5.13679 5.17348 5.18414 5.18438 5.19438 5.20640 5.21822 5.23891 5.24729 5.25385 5.26106 5.28406 5.29577 5.37427 5.40281 5.42375 5.44393 5.46413 5.47076 5.47270 5.48314 5.50747 5.52428 5.54411 5.58972 5.60544 5.61654 5.61844 5.62265 5.63453 5.68129 5.78670 5.78947 5.79309 5.97080 6.04434 6.04895 6.08508 6.10566 6.16925 6.91918 7.00074 7.01371 7.74643 7.75352 7.75975 7.84941 7.85588 7.87154 7.92950 7.93138 7.93819 15.62279 22.16473 22.39211 22.52735 22.53665 22.56605 22.58227 22.61176 22.68843 22.78085 22.84817 22.85414 22.86921 22.96555 22.97031 22.97781 23.16397 32.38789 32.43260 32.46211 32.72704 32.74616 32.79968 35.95754 36.47399 38.57404 59.03910 362.93514 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 43 44 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H H C H H H 0.352986 0.143082 -0.467686 0.149371 -0.458993 0.101273 -0.302526 0.134530 -0.082948 0.013193 0.095202 -0.076754 0.010414 0.147157 -0.106172 0.011327 0.054861 -0.118884 0.032488 0.029343 0.037299 0.042077 0.034598 0.048096 0.054691 0.044432 0.037045 0.000317 -0.185777 0.130215 -0.216788 -0.033942 -0.185968 0.019709 0.105173 0.114942 0.113060 -0.055251 -0.023577 0.174796 -0.292909 0.112009 0.132089 0.132400 -0.00000 -0.1896 1.8941 0.4173 1.9488 -326.9449 -286.0462 -301.0861 35.8681 -1.3894 19.2239 -22.2525 18.6462 3.6063 35.8681 -1.3894 19.2239 -16588.0333 -2154.7468 -12706.3740 -4833.5574 -142.6353 -4599.8761 -5331.6493 -628.4230 -3980.5953 358.6344 -576088.7362 -23391.5536 -362389.3844 -29382.3821 -232590.2442 -36462.5996 -30034.6701 -220690.5091 -32263.1548 -87855.1173 -158986.6061 -61130.0378 -4695.0349 -67505.5741 -10561.0675 GINC-C10-45 INGALSC 2024-10-24T00:00:00.000 0 TpBr3Ir-o-tol2-H-H 0 1 Version=ES64L-G16RevC.01 HF=-24240.4094315 RMSD=5.095e-09 Dipole=-0.0745901,0.7451969,0.1641895 Quadrupole=-16.5441782,13.8629908,2.6811873,26.6670723,-1.0330046,14.2924784 PG=Unknown 0 17.4227909757 3.4172459891 12.3748305808 0 17.6019030795 2.4206602762 15.3289291868 0 18.1128626436 3.3992060327 14.5460044432 0 15.3925320085 1.8837500161 14.1842772637 0 15.3896010137 2.7905684745 13.1827049758 0 17.5164261783 0.6875913909 13.5092505133 0 17.9134121212 1.4352937699 12.4459236116 0 18.9652063885 4.0905955547 15.2905611637 0 19.0099377905 3.578793686 16.6017097823 0 18.1260632754 2.5101929875 16.5717914082 0 14.1212587428 3.0460449148 12.8904626024 0 13.2585042081 2.3045143762 13.7184732283 0 14.1212687143 1.5747233891 14.5248013791 0 18.5782406905 0.6333751262 11.6118969188 0 18.6242998932 -0.6706083561 12.1332398535 0 17.9395972397 -0.5835073761 13.3367273737 0 16.7296292992 1.3082084375 14.7039299894 0 16.5117217079 0.4534592492 15.515570333 0 11.4013610233 2.2983291228 13.7280620788 0 20.0248211743 4.1820521182 18.0357635789 0 19.4224842755 -2.1685439415 11.3811032224 0 17.6871978434 1.3626054853 17.9655287608 0 19.9731969944 5.5018898592 14.624415968 0 17.6322599206 -1.95211741 14.5530606565 0 19.3111675161 1.2013781776 10.0079284332 0 13.6702905621 0.3699126416 15.8646368516 0 13.6298434975 4.2316856658 11.542782642 0 16.3800714286 6.0760464252 13.7184656364 0 17.0467630778 5.7437491384 12.5306604072 0 17.8865793781 6.6726521244 11.8884686636 0 18.0714612556 7.9155078206 12.5048939862 0 17.4458337019 8.2275152786 13.7078871938 0 16.5951927288 7.3076000076 14.3216791434 0 16.5749081515 4.9464154506 11.8369375755 0 18.7205661412 8.6538164411 12.0214753059 0 17.6127830392 9.2067908236 14.1667697374 0 16.0902791493 7.5577456593 15.2587065673 0 18.8547004043 3.769509734 11.8135135307 0 17.0116000641 3.2794055026 10.8497969353 0 15.6965435858 5.3516678549 14.1733449328 0 18.5809401843 6.3583684281 10.6043635075 0 18.7678842352 7.2708371785 10.0174962761 0 19.559791069 5.8837195522 10.7963755027 0 18.0074942274 5.6506691829 9.9853995185