Gaussian 16 GINC-C2-32 INGALSC TpBr3Ir-ethyl-ethyl ES64L-G16RevC.01 21-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 41 41 (5D, 7F) def2SVP RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1162.3433 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;28,31;35,38;1/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);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20.2,21.2,22-1;2*1.3;/rA:41nIrNN2NN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHCHHHCHHCHHH/rB:;s2;;s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s28;s31;s31;s31;s1;s35;s35;s35;s38;s38;s38;/rC:17.7887,3.1556,12.5378;17.6993,2.3531,15.5556;18.1225,3.4083,14.8214;15.7326,1.445,14.2401;15.6305,2.4215,13.3069;18.0714,.5275,13.8335;18.5201,1.2442,12.7664;18.6253,4.2932,15.6755;18.5267,3.8252,16.9996;17.9295,2.5815,16.8686;14.3305,2.6427,13.1363;13.5575,1.7847,13.9405;14.5018,1.0407,14.6286;19.3204,.4315,12.0594;19.3947,-.8301,12.6732;18.5867,-.7197,13.7914;17.0921,1.1005,14.887;16.9183,.2652,15.7268;11.7073,1.6782,14.0635;19.0753,4.6689,18.5611;20.3613,-2.3146,12.1172;17.4938,1.3947,18.2311;19.4,5.9083,15.1685;18.2405,-2.046,15.0446;20.2609,.8543,10.5115;14.1777,-.3012,15.8733;13.6255,3.9832,12.049;17.5032,2.7575,10.5024;18.3539,3.2002,9.9482;17.5977,1.6637,10.3765;16.211,3.1732,9.826;16.0161,4.2602,9.8649;16.2379,2.9042,8.7535;15.3305,2.6653,10.2517;19.7034,3.89,12.1614;19.944,3.7912,11.0857;19.6407,4.9737,12.3649;20.8381,3.3247,12.9965;21.7539,3.928,12.8528;20.624,3.3373,14.078;21.1108,2.29,12.7366;/R:/0/N:31,38,28,35,9,12,15,8,11,10,13,16,14,17,20,19,21,23,27,22,26,24,25,1,3,5,2,4,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,25.2,26.2 g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/ingalsc/TpBr3Ir-ethyl-ethyl/Gau-78347.inp" -scrdir="/cluster/work/users/ingalsc/TpBr3Ir-ethyl-ethyl/" LindaWorkers=c2-32-ib NProcShared=40 mem=25GB chk=TpBr3Ir-ethyl-ethyl.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-ethyl-ethyl 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 41 193 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 1 1 12 1 1 1 12 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 0 1 1 1 0 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 (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 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 31 31 31 35 35 35 38 38 38 7 28 35 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 30 31 32 33 34 36 37 38 39 40 41 2.0593 2.0936 2.085 1.3533 1.3524 1.5443 1.3287 1.3546 1.3525 1.5444 1.3297 1.3616 1.35 1.5483 1.342 1.4079 1.8617 1.3858 1.8577 1.8587 1.4072 1.8644 1.3852 1.8574 1.8588 1.405 1.86 1.384 1.8566 1.8573 1.1972 1.1076 1.1051 1.5166 1.1051 1.1061 1.102 1.1067 1.1044 1.518 1.1061 1.1025 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 28 3 3 10 2 5 5 13 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 1 1 1 29 29 30 28 28 28 32 32 33 1 1 1 36 36 37 35 35 35 39 39 40 1 1 1 2 2 2 3 4 4 4 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 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 28 35 35 10 17 17 8 13 17 17 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 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 88.845 91.1932 90.957 109.9906 121.3605 128.6266 106.7878 110.1685 121.0442 127.8836 106.381 109.6376 123.152 127.1964 117.2952 135.6836 106.8936 110.8954 124.0698 125.01 103.8628 128.2328 127.9037 108.4617 124.3293 127.2088 111.2419 124.3423 124.3238 103.703 128.3181 127.9777 108.4879 124.5311 126.98 110.198 127.0356 122.749 104.5004 127.9307 127.5687 108.7703 124.5767 126.6527 110.2777 110.2493 108.6188 110.7531 108.7632 108.1112 107.8023 106.694 119.8473 105.8368 108.7667 107.0609 113.8401 110.1883 112.4696 106.1155 107.3871 106.378 110.1011 105.0821 117.1259 106.2034 109.8169 107.8435 110.1404 112.9713 113.9 106.3812 106.0713 106.8743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 28 28 35 35 7 7 7 35 35 35 7 7 7 28 28 28 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 17 5 5 17 17 5 5 5 13 13 13 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 1 1 1 29 29 29 30 30 30 1 1 1 36 36 36 37 37 37 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 35 35 35 35 35 35 35 35 35 7 7 7 7 28 28 28 28 28 28 35 35 35 35 35 35 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 13 13 13 13 17 17 17 17 17 17 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 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 6 14 6 14 29 30 31 29 30 31 36 37 38 36 37 38 8 8 9 22 9 22 4 6 18 4 6 18 9 23 11 11 12 26 12 26 2 6 18 2 6 18 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 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 -134.8125 40.4407 134.2542 -50.4926 -99.6692 13.6302 135.3135 -8.495 104.8045 -133.5122 86.3777 -159.6451 -40.0001 -2.4868 111.4903 -128.8646 0.3828 -178.0409 -0.1802 179.6547 178.0968 -2.0683 -67.5213 55.09 173.3794 114.3749 -123.0137 -4.7243 -0.4406 177.8246 1.2566 -168.6805 -0.6797 178.9623 168.3866 -11.9715 57.1875 -65.1278 176.1988 -110.8186 126.8662 8.1928 -1.3646 175.2733 176.5138 -0.0223 -2.2111 -178.7472 0.058 -179.7511 178.7178 -1.0912 -58.8355 63.4964 -177.4359 122.6722 -114.996 4.0717 -175.6138 5.8848 -0.0216 -178.523 0.3279 -179.9576 -177.9176 1.7969 -0.0837 -179.9125 -179.7995 0.3717 0.9493 -179.4254 -175.6894 3.9359 -0.1466 -179.7774 -179.7737 0.5955 0.0551 -179.7945 178.6327 -1.2168 -0.0677 179.7364 179.7827 -0.4133 59.8582 178.9239 -62.5742 -64.7004 54.3653 172.8672 -178.6395 -59.5738 58.9281 -168.5592 -49.761 72.4258 64.9232 -176.2786 -54.0917 -50.3922 68.406 -169.4072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 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 49 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00425 0.00531 0.00639 0.00737 0.00901 0.00995 0.01363 0.01399 0.01451 0.01491 0.01707 0.01844 0.01962 0.02134 0.02501 0.02569 0.02977 0.03130 0.03546 0.03654 0.03758 0.03846 0.03987 0.04051 0.04224 0.04329 0.04411 0.04713 0.04901 0.05011 0.05127 0.05160 0.05493 0.05753 0.06662 0.06779 0.06888 0.08983 0.09738 0.10619 0.11089 0.11341 0.12252 0.13003 0.13070 0.13367 0.13595 0.13946 0.14139 0.14453 0.14646 0.14673 0.15925 0.16487 0.17358 0.17549 0.17711 0.17931 0.18359 0.18487 0.19160 0.20016 0.20442 0.20872 0.21010 0.21110 0.21359 0.21528 0.22875 0.22986 0.23106 0.23155 0.24104 0.25148 0.25600 0.25827 0.26156 0.26321 0.27141 0.27840 0.28422 0.29960 0.30704 0.31424 0.32564 0.32595 0.32805 0.32913 0.33109 0.33255 0.33489 0.33563 0.33777 0.33891 0.34542 0.36882 0.38299 0.39947 0.41170 0.42156 0.42477 0.44035 0.44307 0.47924 0.48160 0.48825 0.50126 0.54017 0.55425 0.56259 0.59973 0.61284 0.71066 1.03659 1.66968 4.49431 -5.06967729e-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 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 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 3.92666 3.87170 3.93117 2.55210 2.55410 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0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00006 -0.00003 -0.00006 0.00042 0.00043 0.00043 0.00039 0.00041 0.00041 0.00040 0.00041 0.00042 3.92666 3.87172 3.93118 2.55210 2.55410 2.91127 2.50964 2.56262 2.55516 2.93403 2.50678 2.56648 2.55300 2.92327 2.52434 2.65886 3.51793 2.62131 3.50931 3.51025 2.65762 3.52347 2.61953 3.51002 3.51167 2.65546 3.50569 2.61882 3.50816 3.50874 2.26512 2.07852 2.08110 2.80333 2.08140 2.07978 2.28913 2.09288 2.09414 2.86422 2.08960 2.08560 2.08497 1.86274 1.63117 1.54774 1.91936 2.09060 2.26686 1.86641 1.91894 2.11983 2.24436 1.85912 1.91156 2.12171 2.23955 2.09608 2.31626 1.86978 1.93436 2.15143 2.19721 1.81188 2.23737 2.23392 1.89271 2.16566 2.22478 1.94317 2.15892 2.18107 1.80814 2.23950 2.23555 1.89540 2.17067 2.21711 1.92591 2.17624 2.18095 1.81949 2.23204 2.23163 1.89793 2.16770 2.21749 1.91012 1.92698 1.91255 1.89486 1.91592 1.90330 2.04946 2.01721 1.37107 1.93764 2.00949 2.02173 2.01449 2.03696 1.98680 1.93680 1.73926 1.70294 1.91004 1.86307 2.02231 1.84813 1.91202 1.89985 1.93618 1.96684 1.97117 1.86131 1.85552 1.86560 -2.49034 0.59495 2.22800 -0.96990 -1.13103 1.21008 -3.09509 0.49588 2.83699 -1.46817 1.46612 -2.82450 -0.70573 -0.39579 1.59678 -2.56763 -0.00399 3.02825 -0.00213 3.13074 -3.01997 0.11291 -1.09901 0.98573 3.08243 1.90851 -2.28994 -0.19323 0.00860 -3.11396 0.00199 -3.12893 -0.00171 3.14029 3.12823 -0.01295 1.09479 -1.00963 -3.08870 -2.03396 2.14481 0.06573 -0.00152 3.13311 3.10555 0.00724 0.10610 -2.99222 0.00177 -3.12760 2.98891 -0.14046 -1.08275 1.01120 3.09818 2.22985 -1.95939 0.12759 -3.10409 0.02335 -0.01347 3.11397 -0.00967 3.13648 3.11228 -0.02476 0.00693 -3.12557 -3.13920 0.01149 0.00050 -3.14117 -3.13403 0.00749 0.00073 -3.14128 -3.14078 0.00039 0.01424 -3.13465 -3.11315 0.02114 -0.00948 3.11944 3.13941 -0.01485 1.91198 -2.04890 -0.08449 -0.09680 2.22550 -2.09327 -2.39826 -0.07597 1.88845 -3.05313 -0.96751 1.14890 1.05923 -3.13833 -1.02192 -0.95415 1.13147 -3.03530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001636 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.295609e-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 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 31 31 31 35 35 35 38 38 38 7 28 35 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 30 31 32 33 34 36 37 38 39 40 41 2.0779 2.0488 2.0803 1.3505 1.3516 1.5406 1.328 1.3561 1.3521 1.5526 1.3265 1.3581 1.351 1.5469 1.3358 1.407 1.8616 1.3871 1.857 1.8575 1.4064 1.8645 1.3862 1.8574 1.8583 1.4052 1.8551 1.3858 1.8564 1.8567 1.1987 1.0999 1.1013 1.4835 1.1014 1.1006 1.2113 1.1075 1.1082 1.5157 1.1058 1.1036 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 28 3 3 10 2 5 5 13 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 1 1 1 29 29 30 28 28 28 32 32 33 1 1 1 36 36 37 35 35 35 39 39 40 1 1 1 2 2 2 3 4 4 4 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 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 28 35 35 10 17 17 8 13 17 17 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 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 106.7288 93.4594 88.6776 109.9713 119.7822 129.882 106.9375 109.9473 121.4575 128.5918 106.5198 109.5242 121.5658 128.3155 120.096 132.7129 107.1306 110.8311 123.2682 125.8907 103.8131 128.192 127.9943 108.4442 124.0833 127.4704 111.3355 123.697 124.9663 103.5987 128.3138 128.0875 108.5986 124.3701 127.0313 110.3463 124.6899 124.9584 104.2493 127.8863 127.863 108.7432 124.2002 127.0525 109.4423 110.4081 109.5812 108.5673 109.7725 109.0523 117.4249 115.5806 78.5566 111.0173 115.134 115.8367 115.4214 116.708 113.835 110.9706 99.653 97.5729 109.4362 106.7477 115.8692 105.8906 109.5509 108.8531 110.9348 112.6912 112.94 106.6449 106.3141 106.891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 28 28 35 35 7 7 7 35 35 35 7 7 7 28 28 28 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 17 5 5 17 17 5 5 5 13 13 13 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 1 1 1 29 29 29 30 30 30 1 1 1 36 36 36 37 37 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 35 35 35 35 35 35 35 35 7 7 7 7 28 28 28 28 28 28 35 35 35 35 35 35 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 13 13 13 13 17 17 17 17 17 17 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 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 6 14 6 14 29 30 31 29 30 31 36 37 38 36 37 38 8 8 9 22 9 22 4 6 18 4 6 18 9 23 11 11 12 26 12 26 2 6 18 2 6 18 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 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 -142.689 34.0838 127.6532 -55.574 -64.8076 69.329 -177.3385 28.4075 162.5442 -84.1234 83.9867 -161.8465 -40.4499 -22.6946 91.4722 -147.1313 -0.2282 173.5089 -0.1224 179.3784 -173.0349 6.4659 -62.9717 56.4754 176.6089 109.3498 -131.2031 -11.0696 0.4924 -178.4177 0.1128 -179.2737 -0.0975 179.926 179.233 -0.7435 62.7291 -57.8458 -176.9683 -116.5331 122.892 3.7696 -0.0861 179.5166 177.9331 0.4139 6.0811 -171.4381 0.1017 -179.1984 171.2481 -8.052 -62.0394 57.9358 177.5096 127.763 -112.2618 7.3121 -177.8495 1.3384 -0.771 178.417 -0.5539 179.7065 178.3213 -1.4184 0.3973 -179.0817 -179.8623 0.6586 0.028 -179.9766 -179.5686 0.4268 0.0421 -179.9822 -179.9533 0.0224 0.8156 -179.6028 -178.3697 1.2119 -0.5431 178.7316 179.8751 -0.8502 109.5486 -117.3954 -4.8413 -5.5455 127.5105 -119.9354 -137.4067 -4.3507 108.2034 -174.9556 -55.4589 65.8024 60.667 -179.8363 -58.5749 -54.6917 64.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1162.3433 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;28,31;35,38;1/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);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20.2,21.2,22-1;2*1.3;/rA:41nIrNN2NN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHCHHHCHHCHHH/rB:;s2;;s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s28;s31;s31;s31;s1;s35;s35;s35;s38;s38;s38;/rC:17.7887,3.1556,12.5378;17.6993,2.3531,15.5556;18.1225,3.4083,14.8214;15.7326,1.445,14.2401;15.6305,2.4215,13.3069;18.0714,.5275,13.8335;18.5201,1.2442,12.7664;18.6253,4.2932,15.6755;18.5267,3.8252,16.9996;17.9295,2.5815,16.8686;14.3305,2.6427,13.1363;13.5575,1.7847,13.9405;14.5018,1.0407,14.6286;19.3204,.4315,12.0594;19.3947,-.8301,12.6732;18.5867,-.7196,13.7914;17.0921,1.1005,14.887;16.9183,.2652,15.7268;11.7073,1.6782,14.0635;19.0753,4.6689,18.5611;20.3613,-2.3146,12.1172;17.4938,1.3947,18.2311;19.4,5.9083,15.1685;18.2405,-2.046,15.0446;20.2609,.8543,10.5115;14.1777,-.3012,15.8733;13.6255,3.9832,12.0491;17.5032,2.7575,10.5024;18.3539,3.2002,9.9482;17.5977,1.6637,10.3765;16.211,3.1732,9.826;16.0161,4.2602,9.8649;16.2379,2.9042,8.7534;15.3305,2.6653,10.2517;19.7034,3.89,12.1614;19.944,3.7912,11.0857;19.6407,4.9737,12.3649;20.8381,3.3247,12.9965;21.7539,3.928,12.8528;20.624,3.3373,14.078;21.1108,2.29,12.7366;/R:/0/N:31,38,28,35,9,12,15,8,11,10,13,16,14,17,20,19,21,23,27,22,26,24,25,1,3,5,2,4,6,7/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,25.2,26.2 0.000000 3.123953 0.000000 2.321606 1.353317 0.000000 3.170426 2.534436 3.147052 0.000000 2.405899 3.056425 3.078572 1.354601 0.000000 2.943787 2.537165 3.045899 2.544982 3.134113 0.000000 2.059253 3.111790 3.010676 3.159438 3.166669 1.361563 0.000000 3.440784 2.153056 1.328709 4.305851 4.252356 4.228562 4.215513 0.000000 4.571716 2.221829 2.254319 4.592088 4.898460 4.594171 4.957992 1.407872 0.000000 4.370924 1.352408 2.216272 3.609300 4.242293 3.667545 4.354909 2.199443 1.385825 0.000000 3.546902 4.157657 4.219588 2.149150 1.329651 4.353666 4.432263 5.255181 5.825113 5.185252 0.000000 4.663687 4.481809 4.924539 2.221786 2.259244 4.686919 5.128129 5.914823 6.181821 5.321963 1.407249 0.000000 4.432604 3.578557 4.330357 1.352489 2.219800 3.692850 4.433450 5.355183 5.438293 4.375031 2.196094 1.385244 0.000000 3.161617 4.306295 4.233761 4.319093 4.373968 2.171784 1.341962 5.335974 6.045896 5.448430 5.563077 6.211304 5.494545 0.000000 4.299283 4.616934 4.919077 4.587201 5.014401 2.222766 2.253153 5.987894 6.414301 5.602451 6.158029 6.520487 5.591410 1.404959 0.000000 4.150422 3.652655 4.279715 3.610084 4.340601 1.350047 2.216301 5.355393 5.563401 4.560526 5.463490 5.620228 4.526107 2.205276 1.384042 0.000000 3.197987 1.544331 2.528191 1.544412 2.525451 1.548271 2.560593 3.628481 3.734334 2.611801 3.615167 3.722528 2.603791 3.661680 3.732339 2.597513 0.000000 4.391074 2.235797 3.485491 2.237840 3.487698 2.232222 3.505442 4.375080 4.108577 2.773355 4.365754 4.098150 2.765265 4.387161 4.081281 2.738443 1.197189 0.000000 6.441667 6.211857 6.687538 4.035989 4.064103 6.471417 6.948780 7.569418 7.728879 6.884851 2.944762 1.857409 2.921549 7.970597 8.205006 7.290440 5.477975 5.649605 0.000000 6.342338 4.035967 4.059881 6.343380 6.672681 6.364727 6.753947 2.944547 1.857713 2.921435 7.486484 7.753380 7.038869 7.764557 8.062836 7.212863 5.492369 5.663817 9.135704 0.000000 6.059572 6.379389 6.713863 6.329749 6.799006 4.033207 4.059164 7.703167 8.056075 7.242992 7.872967 8.149867 7.204026 2.937311 1.856611 2.914798 5.479257 5.615918 9.727431 9.588920 0.000000 5.966629 2.849345 4.009431 4.362588 5.364142 4.519303 5.562247 4.026466 2.913823 1.858657 6.125430 5.835749 4.696304 6.507950 6.281181 5.037381 3.380980 2.806855 7.136758 3.651096 7.704572 0.000000 4.134472 3.959988 2.828922 5.850909 5.461946 5.700962 5.319594 1.861681 2.907818 4.015044 6.363500 7.255825 6.926607 6.298294 7.185622 6.818188 5.340484 6.189941 8.848389 3.626510 8.823302 5.778042 0.000000 5.791771 4.461675 5.460107 4.373032 5.458033 2.849201 4.011716 6.382170 6.194742 4.983733 6.396337 6.150096 4.865994 4.026800 2.904131 1.857255 3.353245 2.748683 7.583858 7.625845 3.624816 4.748667 8.039352 0.000000 3.938750 5.852486 5.447082 5.895492 5.631250 3.992087 2.875254 6.416285 7.343668 6.987950 6.727360 7.586774 7.081814 1.859968 2.874132 4.004796 5.408030 6.222489 9.298430 8.986300 3.553949 8.218314 6.926154 5.748279 0.000000 6.009534 4.421345 5.516160 2.852062 4.013757 4.473057 5.558563 6.397544 6.099934 4.834930 4.022573 2.910595 1.858752 6.444362 6.143136 4.893745 3.381025 2.802357 3.646407 7.477473 7.509934 4.408140 8.144161 4.498604 8.190843 0.000000 4.272772 5.616911 5.314114 3.960227 2.835694 5.906996 5.654533 6.184287 6.968187 6.611942 1.864440 2.900925 4.010062 6.711695 7.539380 7.054545 5.327383 6.179969 3.612600 8.519265 9.221628 7.738341 6.839770 8.162269 7.495535 5.769395 0.000000 2.093582 5.073197 4.411444 4.339139 3.388950 4.048755 2.906855 5.511696 6.663467 6.382903 4.125089 5.323064 5.383412 3.337219 4.600183 4.907398 4.705217 5.817903 6.887634 8.430195 6.041771 7.847919 5.941209 6.651968 3.350720 7.018644 4.350986 0.000000 2.650994 5.708733 4.883153 5.326572 4.393633 4.724316 3.434490 5.837041 7.081230 6.960985 5.163547 6.398985 6.434901 3.613482 4.975204 5.494542 5.512922 6.638323 7.964310 8.767024 6.256792 8.520909 5.973286 7.314947 3.075256 8.050301 5.233026 1.107601 0.000000 2.633173 5.225773 4.803717 4.295750 3.609859 3.669604 2.595770 6.004132 7.028548 6.565007 4.387391 5.388828 5.296453 2.705165 3.837055 4.280163 4.573468 5.571566 6.949217 8.843195 5.147237 7.859813 6.650413 5.997092 2.786729 6.765478 4.894509 1.105115 1.765256 0.000000 3.137423 5.976280 5.353756 4.764395 3.608074 5.149827 4.206939 6.426482 7.566256 7.273316 3.843866 5.088938 5.525692 4.708838 5.853978 6.043382 5.539413 6.616295 6.362002 9.313598 7.251918 8.686376 6.796512 7.654509 4.716857 7.264644 3.504689 1.516561 2.146518 2.122418 0.000000 3.392172 6.233333 5.452460 5.210389 3.921300 5.823008 4.876947 6.369600 7.576056 7.451898 4.019872 5.364960 5.945674 5.513021 6.724093 6.842856 6.030114 7.150912 6.546868 9.227643 8.196467 8.965891 6.503442 8.458424 5.480572 7.764467 3.249959 2.208144 2.568226 3.083081 1.105073 0.000000 4.097554 6.979212 6.373839 5.699842 4.619058 5.900676 4.905890 7.452784 8.607357 8.295879 4.787039 5.944997 6.403445 5.152261 6.267045 6.635583 6.450044 7.486989 7.087097 10.361248 7.453456 9.678919 7.757331 8.251873 4.845370 8.075384 4.341644 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6.806484 3.378406 4.675328 5.126661 4.060407 5.256960 5.529531 5.115363 6.200339 5.990696 8.784724 6.636472 8.251912 6.220264 7.196931 3.904186 6.905940 2.986447 1.101269 1.814236 0.000000 2.278662 5.124041 4.044948 4.805630 3.563719 5.205930 4.170034 4.674852 5.994725 6.175895 4.020368 5.410766 5.759024 4.924316 6.240517 6.334051 5.343038 6.530472 6.836422 7.501219 7.818172 7.883565 4.442414 8.021973 4.839715 7.561751 3.592161 1.483464 2.190098 2.199411 0.000000 2.959847 5.747732 4.535089 5.774336 4.592031 5.926881 4.813241 4.952034 6.338255 6.708114 5.107458 6.489923 6.789921 5.458810 6.826251 7.021583 6.144965 7.341438 7.912049 7.704005 8.330015 8.495361 4.325215 8.757223 5.127463 8.563732 4.611050 2.194678 2.425361 3.059241 1.101428 0.000000 3.047263 5.591817 4.600061 4.965465 3.648245 5.837293 4.933684 5.166387 6.406430 6.583160 3.745757 5.122857 5.707709 5.755638 7.011533 7.002944 5.765932 6.909794 6.332241 7.845283 8.612761 8.224035 4.923063 8.601352 5.749355 7.546910 2.904779 2.208957 3.021547 2.459204 1.100569 1.814404 0.000000 1.811041 4.150561 2.999146 4.222352 3.135064 4.727201 3.888441 3.509981 4.820671 5.089288 3.794468 5.084513 5.246899 4.886052 6.106603 5.974705 4.622344 5.794835 6.628072 6.299806 7.818572 6.837595 3.363874 7.556278 5.182012 6.966407 3.801680 2.262802 3.045433 2.985471 1.211319 1.768580 1.740670 0.000000 2.080286 4.234531 3.132583 5.092190 4.432719 4.122338 3.027693 3.698635 4.978916 5.200755 5.536078 6.688045 6.402355 3.555285 4.802812 5.041614 4.720437 5.830512 8.454546 6.474231 6.278840 6.928833 3.642308 6.767108 3.570515 7.865756 5.963832 2.885917 2.827307 3.922437 2.955032 2.859029 4.019895 2.684938 0.000000 2.662223 5.195253 4.158684 5.727107 4.953316 4.663012 3.400783 4.796053 6.079498 6.239893 5.950653 7.169562 6.996932 3.575401 4.909001 5.420866 5.469834 6.582156 8.876687 7.579373 6.180654 7.926360 4.633570 7.230497 3.018950 8.521715 6.158808 2.665781 2.195006 3.695292 3.024008 2.792596 4.122386 3.189957 1.107500 0.000000 2.623782 4.610586 3.338946 5.627589 4.883947 4.996552 3.998313 3.544631 4.903699 5.401655 5.893091 7.090646 6.896366 4.644108 5.879050 6.016787 5.347104 6.465873 8.802807 6.201016 7.380323 7.218902 2.951504 7.682111 4.612789 8.401995 6.143080 3.311592 3.329863 4.391007 2.862657 2.469992 3.840770 2.469098 1.108174 1.768242 0.000000 3.062080 4.136356 3.286809 5.521917 5.209622 3.992219 3.174337 3.711969 4.734097 4.917728 6.453981 7.427529 6.874030 3.517831 4.469906 4.684900 4.720587 5.653960 9.264335 6.117816 5.808764 6.500942 3.909809 6.254888 3.791297 8.076251 7.182778 4.243491 4.116886 5.196224 4.436452 4.350846 5.475504 3.997906 1.515680 2.155764 2.147291 0.000000 4.045413 5.131126 4.242126 6.620714 6.270029 5.055164 4.228467 4.434005 5.426758 5.775627 7.488098 8.502219 7.972530 4.397719 5.309695 5.642641 5.800391 6.696415 10.330235 6.587880 6.440923 7.341754 4.272326 7.164413 4.349032 9.166379 8.098371 4.977252 4.679002 5.989125 5.078006 4.768033 6.136444 4.721547 2.172027 2.510885 2.462162 1.105771 0.000000 3.239834 3.439552 2.673305 5.250432 5.126268 3.852929 3.371313 2.880046 3.747187 4.007577 6.407743 7.258032 6.582033 3.976496 4.735576 4.638032 4.291842 5.134248 9.103297 5.069078 6.186437 5.581334 3.314411 6.007218 4.645587 7.645367 7.318053 4.817520 4.901759 5.724912 4.832054 4.833519 5.775521 4.131123 2.192241 3.097879 2.552500 1.103649 1.771977 0.000000 3.334485 4.278427 3.716608 5.453761 5.277371 3.517106 2.735438 4.376725 5.247497 5.157640 6.542063 7.425239 6.784673 2.735661 3.545510 3.935539 4.546102 5.382739 9.263739 6.724717 4.751937 6.552266 4.885327 5.515012 3.097962 7.878734 7.395303 4.434353 4.230389 5.256768 4.954904 5.009560 5.997391 4.632667 2.195038 2.526109 3.091755 1.103318 1.767894 1.772836 0.000000 0.0418169 0.0384793 0.0356626 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= 670 670 670 670 670 MxSgAt= 41 MxSgA2= 41. 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. 1 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12345 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= 730000000 NMat= 123 IRICut= 307 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 9.85D-14 1.00D-09 XBig12= 1.43D-01 1.03D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.85D-14 1.00D-09 XBig12= 5.67D-02 4.80D-02. 120 vectors produced by pass 2 Test12= 9.85D-14 1.00D-09 XBig12= 8.53D-04 6.58D-03. 120 vectors produced by pass 3 Test12= 9.85D-14 1.00D-09 XBig12= 1.16D-05 7.14D-04. 120 vectors produced by pass 4 Test12= 9.85D-14 1.00D-09 XBig12= 1.22D-07 4.73D-05. 120 vectors produced by pass 5 Test12= 9.85D-14 1.00D-09 XBig12= 5.35D-10 2.81D-06. 99 vectors produced by pass 6 Test12= 9.85D-14 1.00D-09 XBig12= 1.97D-12 1.74D-07. 36 vectors produced by pass 7 Test12= 9.85D-14 1.00D-09 XBig12= 5.64D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 855 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 539.201 24.981 592.603 -35.774 -77.301 608.450 1.76200200e-01 -2.72682511e-01 1.49579198e-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 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 1 1 6 1 1 1 6 1 1 6 1 1 1 0.013378065 -0.020441076 -0.004160913 0.000219649 0.000331654 -0.000255866 -0.000582175 0.001329086 0.000488081 0.000740956 -0.000199831 0.000207868 0.000258297 0.001802837 -0.001417405 -0.001125849 0.000795308 0.000808335 -0.009460269 0.010256151 -0.000052766 -0.000770837 -0.001780493 0.001324293 0.000468745 0.000547740 0.000046185 -0.000069628 -0.000088166 0.000016239 0.000753629 0.000425854 -0.000035437 0.000088361 -0.000095338 -0.000101579 -0.000318393 0.000047551 0.000072578 0.001824979 0.000995332 -0.003676243 -0.000162545 0.000552769 0.000286175 -0.000016728 0.000204761 -0.000037792 -0.001461655 0.000517662 0.000153072 0.000149539 -0.000014068 -0.000063777 0.000028765 -0.000022313 0.000008699 -0.000029179 -0.000008770 -0.000088740 -0.000087463 0.000408829 0.000061430 0.000111845 0.000180047 -0.000168905 -0.000816107 0.002964988 -0.000020758 0.000123681 0.000400411 -0.000158693 -0.000295066 -0.000167222 0.000349704 0.000021970 -0.000022283 0.000025934 0.001472030 0.000636647 0.001036022 -0.000308786 0.000564134 0.001694217 0.000136730 -0.000225772 0.000196603 0.000085312 -0.000371041 -0.000147155 -0.000218640 0.001441519 0.003143377 0.000331092 0.000150579 0.001023748 0.000471040 0.000094106 -0.000281918 0.000060244 -0.000072291 -0.000034803 -0.001494797 -0.008326631 -0.000889249 0.000229982 0.000353055 0.000551530 -0.004583846 0.004219318 0.000056613 0.000911534 0.002703293 0.000415486 0.000336382 -0.000318636 0.000154588 -0.000046622 -0.000086428 -0.000045479 -0.000354244 0.000316727 -0.000483301 0.020441076 0.002850085 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -24122.3352378645 -24122.3352380058 -0.000000141354 -24122.3352380077 -0.000000001874 -24122.3352380084 -0.000000000698 -24122.3352380085 -0.000000000124 -24122.3352380087 -0.000000000153 -24122.3352380 6 2.402222918538e+04 -7.930878959906e+04 2.029351106296e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354409307 LenY= 3353908751 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) PT343654.300S 2022-06-21T16:23:00.000 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 31 35 38 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 0.531075 -0.074237 -0.164622 -0.081524 -0.150036 -0.066760 -0.199549 0.017931 -0.127332 0.055995 0.018543 -0.129134 0.056860 0.022542 -0.116417 0.063563 0.046877 0.045630 0.046987 0.062912 0.055714 0.039667 0.071712 0.064706 0.053862 0.032196 -0.161174 0.044964 -0.135184 0.074232 -0.00000 -483.17477 -483.17218 -483.16999 -483.16934 -62.82020 -62.81766 -62.81683 -62.81451 -62.81444 -62.81380 -62.81129 -62.80911 -62.80847 -56.54443 -56.54186 -56.54103 -56.54003 -56.53982 -56.53865 -56.53861 -56.53792 -56.53748 -56.53730 -56.53666 -56.53646 -56.53551 -56.53437 -56.53432 -56.53425 -56.53409 -56.53367 -56.53351 -56.53331 -56.53267 -56.53105 -56.53098 -56.52887 -56.52882 -56.52823 -56.52818 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0.19202 0.19620 0.19737 0.19859 0.20593 0.21727 0.22758 0.24379 0.24991 0.25891 0.25999 0.26287 0.26981 0.27097 0.28692 0.29016 0.29637 0.31019 0.31486 0.32542 0.33056 0.33335 0.33749 0.34115 0.35286 0.36193 0.36978 0.37564 0.38512 0.38547 0.39970 0.41001 0.41164 0.41779 0.42319 0.42636 0.43615 0.44162 0.44528 0.44870 0.45087 0.45546 0.45723 0.46125 0.46599 0.47188 0.47378 0.47534 0.48094 0.48475 0.48669 0.49659 0.49700 0.49806 0.49874 0.49936 0.50088 0.50358 0.50554 0.50981 0.51116 0.51157 0.51265 0.51433 0.51541 0.51584 0.51691 0.52118 0.52358 0.52626 0.52760 0.52934 0.53080 0.53340 0.53881 0.54377 0.54427 0.54910 0.55093 0.55707 0.55861 0.56622 0.56895 0.57111 0.57808 0.57970 0.58424 0.58613 0.58882 0.59662 0.59974 0.60218 0.61256 0.61559 0.61793 0.62085 0.62276 0.62437 0.62928 0.63021 0.63405 0.63708 0.63925 0.64546 0.64734 0.64916 0.65580 0.65978 0.66066 0.66646 0.66985 0.67079 0.67273 0.68215 0.69177 0.69753 0.70097 0.70631 0.71102 0.71697 0.71819 0.72551 0.73044 0.73991 0.74435 0.75083 0.75353 0.75664 0.76631 0.76780 0.77494 0.77938 0.78293 0.78432 0.79370 0.79871 0.80619 0.80715 0.82001 0.82792 0.83758 0.84839 0.85563 0.86204 0.87451 0.87554 0.87939 0.88376 0.88984 0.89311 0.89894 0.90513 0.91061 0.92151 0.93981 0.94995 0.96503 0.96887 0.97137 0.98533 0.99295 0.99857 1.00308 1.01285 1.02231 1.02649 1.03697 1.04936 1.05417 1.06249 1.06948 1.07566 1.08317 1.08766 1.08897 1.10420 1.11932 1.12366 1.14255 1.15136 1.16944 1.18795 1.19510 1.20883 1.21028 1.21970 1.22743 1.24365 1.24647 1.25853 1.28238 1.29153 1.30259 1.30597 1.32307 1.33122 1.34826 1.35344 1.36844 1.38616 1.39040 1.40901 1.41449 1.42025 1.42849 1.45396 1.46086 1.46557 1.47009 1.47340 1.48451 1.49671 1.50123 1.51347 1.52173 1.53462 1.56074 1.56882 1.58364 1.58680 1.59381 1.61214 1.62308 1.62635 1.64051 1.65361 1.67157 1.67532 1.70567 1.71116 1.73629 1.75273 1.75815 1.77027 1.77815 1.78592 1.79414 1.79901 1.80320 1.81206 1.81807 1.82900 1.83395 1.83762 1.85945 1.86334 1.86746 1.87924 1.89959 1.90605 1.92701 1.92905 1.94000 1.94336 1.94579 1.96255 1.97041 1.99084 2.00229 2.03974 2.04248 2.04539 2.06838 2.07958 2.08677 2.09478 2.10360 2.11516 2.11905 2.14336 2.14921 2.16955 2.18062 2.19522 2.19803 2.20504 2.20546 2.21667 2.22136 2.22520 2.24488 2.25387 2.27192 2.27666 2.29348 2.30393 2.32325 2.34446 2.35698 2.36505 2.41667 2.42764 2.43483 2.47226 2.47828 2.49579 2.50825 2.51802 2.52059 2.52635 2.52984 2.54047 2.55093 2.57109 2.59109 2.60586 2.64394 2.69350 2.69620 2.69863 2.70957 2.71374 2.74008 2.75817 2.76515 2.77088 2.78880 2.79456 2.83232 2.84674 2.85839 2.88116 2.88703 2.89647 2.90730 2.91908 2.92260 2.92497 2.95088 2.97623 2.99133 2.99972 3.01816 3.02157 3.12646 3.13089 3.19816 3.40546 3.43695 3.44640 3.45472 3.46140 3.46168 3.46342 3.46484 3.46529 3.47551 3.47804 3.48093 3.48370 3.48497 3.48875 3.49041 3.49184 3.49716 3.49947 3.50073 3.50144 3.50204 3.51225 3.51783 3.52864 3.53067 3.53205 3.56691 3.57071 3.57096 3.63698 3.63792 3.64057 3.66348 3.66389 3.67163 3.73076 3.73328 3.74544 3.80402 3.80649 3.80676 3.88604 3.89382 3.89741 3.90586 3.90706 3.90855 57.29820 359.27206 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 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 H H C H H H C H H C H H H 0.206676 -0.062027 -0.181032 -0.081134 -0.154616 -0.063405 -0.219806 0.031687 -0.129981 0.051202 0.027105 -0.133002 0.055112 0.038229 -0.122149 0.053478 0.140126 -0.084478 0.045040 0.047247 0.054804 0.055925 0.043563 0.063640 0.059532 0.054681 0.030267 -0.150777 0.058751 0.066040 -0.074250 0.098927 0.078865 0.107130 -0.195086 0.040955 0.052032 -0.014235 0.033521 0.040391 0.031050 -0.00000 -1.81101287e-01 2.15325230e-01 -2.22843899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4603 0.5473 -0.5664 0.9123 -319.9254 -289.1027 -304.7097 6.7619 -16.6769 -4.3901 -15.3461 15.4766 -0.1304 6.7619 -16.6769 -4.3901 -16208.7431 -1510.9852 -12427.9266 -4994.7967 -471.9579 -4664.7392 -5373.9208 -732.7501 -4081.6309 -95.6483 -566993.0955 -15171.6972 -353213.4502 -27756.9949 -230059.1548 -26119.0468 -22047.2075 -216319.3226 -27447.5378 -90670.0122 -157670.7525 -61658.1914 -9850.9030 -70381.0777 -12713.7275 0 -24122.335238 5.592E-9 6.167E-6 -11.4094794,11.5064539,-0.0969745,5.0272897,-12.3988893,-3.2639354 Unknown -0.1811013 0.2153252 -0.2228439 0.000000607 -0.000007596 0.000002291 -0.000004082 0.000003720 0.000000131 -0.000004484 -0.000000902 -0.000002257 -0.000001418 -0.000001495 -0.000000613 0.000004158 -0.000002475 -0.000004391 -0.000000344 0.000001682 0.000005702 0.000004141 0.000005678 0.000006849 -0.000008905 0.000006053 -0.000003993 -0.000011128 0.000007631 -0.000003448 -0.000009430 0.000007554 -0.000001546 0.000001401 -0.000007354 -0.000006422 0.000001621 -0.000008179 -0.000005624 -0.000000361 -0.000003594 -0.000003383 0.000006909 0.000000633 0.000006771 0.000008238 0.000003284 0.000010087 0.000005106 0.000004331 0.000008032 -0.000000149 0.000003521 0.000002068 0.000002416 0.000005205 0.000003276 0.000001938 -0.000011417 -0.000009664 -0.000016643 0.000011798 -0.000005181 0.000012384 0.000003375 0.000015611 -0.000009568 0.000008164 0.000000017 -0.000012252 0.000008672 -0.000006124 0.000004048 0.000006729 0.000011059 0.000009114 0.000003496 0.000010055 -0.000002714 -0.000001515 -0.000002824 -0.000001939 -0.000012108 -0.000010451 0.000009011 -0.000005386 -0.000001693 0.000008255 -0.000008496 -0.000000426 0.000005275 -0.000010103 -0.000003328 0.000005509 -0.000007853 -0.000007014 0.000000429 -0.000007475 -0.000008007 0.000000092 -0.000009185 -0.000008674 -0.000002648 -0.000003824 -0.000002432 -0.000001381 -0.000003456 0.000000036 0.000003572 -0.000000535 0.000001832 -0.000003357 0.000001063 -0.000001604 -0.000000745 0.000005522 0.000002556 -0.000001086 0.000006394 0.000005187 -0.000002902 0.000005265 0.000001676 0.000001314 0.000003181 0.000005863 1162.3433 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;28,31;35,38;1/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);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;2*1.3;/rA:41nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHC5HHH2CHHCHHH/rB:;s1s2;;s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1s28;s31;s31;s1s31;s1;s35;s35;s35;s38;s38;s38;/rC:17.7231,2.8676,12.3781;17.7232,2.3975,15.4711;18.0062,3.3534,14.5601;15.8165,1.2224,14.3048;15.6975,1.954,13.1692;18.169,.3832,13.9972;18.4556,.9709,12.8068;18.3055,4.4562,15.2367;18.2315,4.2282,16.6231;17.8497,2.8982,16.7201;14.4122,1.936,12.8419;13.6601,1.185,13.7629;14.6059,.7501,14.6783;19.1689,.093,12.0962;19.3706,-1.0849,12.8354;18.7101,-.8543,14.0316;17.1891,1.0298,15.0045;17.064,.3036,15.9499;11.8327,.8523,13.7578;18.5595,5.4269,18.0031;20.2992,-2.6082,12.3218;17.5358,1.9227,18.2694;18.7283,6.0737,14.4178;18.5482,-2.0246,15.4639;19.7828,.3828,10.3698;14.3085,-.3038,16.1796;13.7116,2.8118,11.3524;17.2377,2.8763,10.3877;18.0583,2.7537,9.6656;16.3694,2.2596,10.1073;16.9387,4.2782,10.7697;17.6285,5.0358,10.3655;15.8925,4.6054,10.6709;17.0643,4.5003,11.9538;19.5979,3.6154,11.8748;19.822,3.3679,10.8188;19.5233,4.7202,11.9183;20.747,3.167,12.7556;21.6849,3.6801,12.4731;20.5758,3.3869,13.8235;20.9505,2.0853,12.6796;/R:/0/N:38,35,28,31,12,9,15,11,13,10,16,8,14,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7,34/E:(6,7)(10,11)(12,13)(16,17)(20,21)(22,23)(27,28)(29,30)/CRV:4.5,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,25.2,31.2 Gaussian 16 GINC-C2-32 INGALSC TpBr3Ir-ethyl-ethyl ES64L-G16RevC.01 21-Jun-2022 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 1162.3433 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;28,31;35,38;1/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);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;2*1.3;/rA:41nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHC5HHH2CHHCHHH/rB:;s1s2;;s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1s28;s31;s31;s1s31;s1;s35;s35;s35;s38;s38;s38;/rC:17.7231,2.8676,12.3781;17.7232,2.3975,15.4711;18.0062,3.3534,14.5601;15.8165,1.2224,14.3048;15.6975,1.954,13.1692;18.169,.3832,13.9972;18.4556,.9709,12.8068;18.3055,4.4562,15.2367;18.2315,4.2282,16.6231;17.8497,2.8982,16.7201;14.4122,1.936,12.8419;13.6601,1.185,13.7629;14.6059,.7501,14.6783;19.1689,.093,12.0962;19.3706,-1.0849,12.8354;18.7101,-.8543,14.0316;17.1891,1.0298,15.0045;17.064,.3036,15.9499;11.8327,.8523,13.7578;18.5595,5.4269,18.0031;20.2992,-2.6082,12.3218;17.5358,1.9227,18.2694;18.7283,6.0737,14.4178;18.5482,-2.0246,15.4639;19.7828,.3828,10.3698;14.3085,-.3038,16.1796;13.7116,2.8118,11.3524;17.2377,2.8763,10.3877;18.0583,2.7537,9.6656;16.3694,2.2596,10.1073;16.9387,4.2782,10.7697;17.6285,5.0358,10.3655;15.8925,4.6054,10.6709;17.0643,4.5003,11.9538;19.5979,3.6154,11.8748;19.822,3.3679,10.8188;19.5233,4.7202,11.9183;20.747,3.167,12.7556;21.6849,3.6801,12.4731;20.5758,3.3869,13.8235;20.9505,2.0853,12.6796;/R:/0/N:38,35,28,31,12,9,15,11,13,10,16,8,14,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7,34/E:(6,7)(10,11)(12,13)(16,17)(20,21)(22,23)(27,28)(29,30)/CRV:4.5,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,25.2,31.2 NProcShared=40 LindaWorkers=c2-32-ib mem=25GB chk=TpBr3Ir-ethyl-ethyl.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-ethyl-ethyl 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 41 193 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 1 1 12 1 1 1 12 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 0 1 1 1 0 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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 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 31 31 31 35 35 35 38 38 38 7 28 35 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 30 31 32 33 34 36 37 38 39 40 41 2.0779 2.0488 2.0803 1.3505 1.3516 1.5406 1.328 1.3561 1.3521 1.5526 1.3265 1.3581 1.351 1.5469 1.3358 1.407 1.8616 1.3871 1.857 1.8575 1.4064 1.8645 1.3862 1.8574 1.8583 1.4052 1.8551 1.3858 1.8564 1.8567 1.1987 1.0999 1.1013 1.4835 1.1014 1.1006 1.2113 1.1075 1.1082 1.5157 1.1058 1.1036 1.1033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 28 3 3 10 2 5 5 13 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 1 1 1 29 29 30 28 28 28 32 32 33 1 1 1 36 36 37 35 35 35 39 39 40 1 1 1 2 2 2 3 4 4 4 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 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 28 35 35 10 17 17 8 13 17 17 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 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 106.7288 93.4594 88.6776 109.9713 119.7822 129.882 106.9375 109.9473 121.4575 128.5918 106.5198 109.5242 121.5658 128.3155 120.096 132.7129 107.1306 110.8311 123.2682 125.8907 103.8131 128.192 127.9943 108.4442 124.0833 127.4704 111.3355 123.697 124.9663 103.5987 128.3138 128.0875 108.5986 124.3701 127.0313 110.3463 124.6899 124.9584 104.2493 127.8863 127.863 108.7432 124.2002 127.0525 109.4423 110.4081 109.5812 108.5673 109.7725 109.0523 117.4249 115.5806 78.5566 111.0173 115.134 115.8367 115.4214 116.708 113.835 110.9706 99.653 97.5729 109.4362 106.7477 115.8692 105.8906 109.5509 108.8531 110.9348 112.6912 112.94 106.6449 106.3141 106.891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 28 28 35 35 7 7 7 35 35 35 7 7 7 28 28 28 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 17 5 5 17 17 5 5 5 13 13 13 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 1 1 1 29 29 29 30 30 30 1 1 1 36 36 36 37 37 37 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 35 35 35 35 35 35 35 35 35 7 7 7 7 28 28 28 28 28 28 35 35 35 35 35 35 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 13 13 13 13 17 17 17 17 17 17 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 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 6 14 6 14 29 30 31 29 30 31 36 37 38 36 37 38 8 8 9 22 9 22 4 6 18 4 6 18 9 23 11 11 12 26 12 26 2 6 18 2 6 18 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 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 -142.689 34.0838 127.6532 -55.574 -64.8076 69.329 -177.3385 28.4075 162.5442 -84.1234 83.9867 -161.8465 -40.4499 -22.6946 91.4722 -147.1313 -0.2282 173.5089 -0.1224 179.3784 -173.0349 6.4659 -62.9717 56.4754 176.6089 109.3498 -131.2031 -11.0696 0.4924 -178.4177 0.1128 -179.2737 -0.0975 179.926 179.233 -0.7435 62.7291 -57.8458 -176.9683 -116.5331 122.892 3.7696 -0.0861 179.5166 177.9331 0.4139 6.0811 -171.4381 0.1017 -179.1984 171.2481 -8.052 -62.0394 57.9358 177.5096 127.763 -112.2618 7.3121 -177.8495 1.3384 -0.771 178.417 -0.5539 179.7065 178.3213 -1.4184 0.3973 -179.0817 -179.8623 0.6586 0.028 -179.9766 -179.5686 0.4268 0.0421 -179.9822 -179.9533 0.0224 0.8156 -179.6028 -178.3697 1.2119 -0.5431 178.7316 179.8751 -0.8502 109.5486 -117.3954 -4.8413 -5.5455 127.5105 -119.9354 -137.4067 -4.3507 108.2034 -174.9556 -55.4589 65.8024 60.667 -179.8363 -58.5749 -54.6917 64.8049 -173.9337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00341 0.00517 0.00584 0.00697 0.00713 0.00811 0.01280 0.01407 0.01415 0.01485 0.01651 0.01677 0.02039 0.02108 0.02312 0.02546 0.02787 0.02959 0.03012 0.03152 0.03369 0.03541 0.03697 0.03810 0.04133 0.04159 0.04398 0.04610 0.04842 0.04921 0.05000 0.05103 0.05173 0.05243 0.05376 0.06719 0.07159 0.07370 0.08439 0.09453 0.10022 0.10899 0.11077 0.11228 0.11762 0.12374 0.12879 0.13409 0.13643 0.14076 0.14401 0.14822 0.15360 0.15657 0.16078 0.16473 0.17212 0.17323 0.17489 0.17790 0.17992 0.18293 0.19430 0.19779 0.20522 0.20846 0.21209 0.21280 0.21411 0.22141 0.22391 0.22762 0.23102 0.23226 0.23309 0.24270 0.25218 0.25640 0.26065 0.26707 0.27756 0.29994 0.30604 0.30822 0.31641 0.32052 0.32443 0.32748 0.33112 0.33476 0.33788 0.33987 0.34092 0.34196 0.34271 0.36070 0.37475 0.37985 0.38816 0.41614 0.41912 0.43215 0.43495 0.44479 0.46261 0.47376 0.48575 0.49299 0.50975 0.55465 0.55691 0.55984 0.70888 0.86002 1.49177 3.05985 Angle between quadratic step and forces= 82.46 degrees. 1 2 0.00053879 0.00000035 0.00000032 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 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 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 3.92666 3.87170 3.93117 2.55210 2.55410 2.91127 2.50963 2.56261 2.55516 2.93402 2.50678 2.56648 2.55300 2.92328 2.52434 2.65886 3.51792 2.62131 3.50931 3.51025 2.65762 3.52347 2.61953 3.51002 3.51167 2.65546 3.50569 2.61881 3.50816 3.50874 2.26512 2.07853 2.08110 2.80334 2.08140 2.07977 2.28906 2.09287 2.09415 2.86422 2.08960 2.08559 2.08497 1.86277 1.63117 1.54772 1.91936 2.09059 2.26687 1.86641 1.91894 2.11983 2.24435 1.85912 1.91156 2.12172 2.23953 2.09607 2.31628 1.86978 1.93437 2.15144 2.19721 1.81188 2.23737 2.23392 1.89271 2.16566 2.22478 1.94317 2.15892 2.18107 1.80814 2.23950 2.23555 1.89540 2.17067 2.21711 1.92591 2.17625 2.18094 1.81949 2.23204 2.23163 1.89793 2.16770 2.21748 1.91013 1.92698 1.91255 1.89486 1.91589 1.90332 2.04945 2.01726 1.37107 1.93762 2.00947 2.02173 2.01448 2.03694 1.98680 1.93680 1.73927 1.70297 1.91002 1.86310 2.02230 1.84814 1.91202 1.89984 1.93618 1.96683 1.97118 1.86131 1.85553 1.86560 -2.49039 0.59487 2.22797 -0.96995 -1.13111 1.21002 -3.09514 0.49581 2.83693 -1.46823 1.46584 -2.82475 -0.70598 -0.39610 1.59649 -2.56793 -0.00398 3.02830 -0.00214 3.13074 -3.02003 0.11285 -1.09906 0.98568 3.08241 1.90851 -2.28993 -0.19320 0.00859 -3.11398 0.00197 -3.12892 -0.00170 3.14030 3.12821 -0.01298 1.09483 -1.00960 -3.08868 -2.03389 2.14487 0.06579 -0.00150 3.13316 3.10552 0.00722 0.10614 -2.99216 0.00178 -3.12760 2.98884 -0.14053 -1.08279 1.01117 3.09813 2.22989 -1.95934 0.12762 -3.10406 0.02336 -0.01346 3.11396 -0.00967 3.13647 3.11229 -0.02476 0.00693 -3.12557 -3.13919 0.01150 0.00049 -3.14118 -3.13406 0.00745 0.00074 -3.14128 -3.14078 0.00039 0.01423 -3.13466 -3.11314 0.02115 -0.00948 3.11945 3.13941 -0.01484 1.91198 -2.04894 -0.08450 -0.09679 2.22548 -2.09327 -2.39820 -0.07593 1.88851 -3.05355 -0.96794 1.14847 1.05884 -3.13874 -1.02233 -0.95455 1.13106 -3.03572 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 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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 -0.00008 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00000 -0.00003 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00005 -0.00005 0.00001 -0.00000 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00011 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 0.00084 0.00080 0.00076 0.00085 0.00081 0.00077 -0.00002 -0.00027 0.00001 0.00003 0.00028 0.00031 0.00017 0.00016 0.00014 -0.00012 -0.00014 -0.00016 0.00003 0.00012 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00002 -0.00004 0.00001 0.00001 -0.00006 -0.00006 -0.00000 -0.00001 0.00007 0.00006 0.00004 0.00002 0.00006 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00012 -0.00010 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 0.00119 0.00124 0.00124 0.00107 0.00111 0.00112 0.00109 0.00113 0.00114 -0.00008 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00000 -0.00003 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00005 -0.00005 0.00001 -0.00000 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00011 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 0.00084 0.00080 0.00076 0.00085 0.00081 0.00077 -0.00002 -0.00027 0.00001 0.00003 0.00028 0.00031 0.00017 0.00016 0.00014 -0.00012 -0.00014 -0.00016 0.00003 0.00012 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00002 -0.00004 0.00001 0.00001 -0.00006 -0.00006 -0.00000 -0.00001 0.00007 0.00006 0.00004 0.00002 0.00006 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00012 -0.00010 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 0.00119 0.00124 0.00124 0.00107 0.00111 0.00112 0.00109 0.00113 0.00114 3.92658 3.87170 3.93116 2.55211 2.55410 2.91128 2.50964 2.56263 2.55516 2.93405 2.50678 2.56647 2.55300 2.92325 2.52434 2.65886 3.51795 2.62131 3.50931 3.51025 2.65762 3.52348 2.61952 3.51002 3.51167 2.65546 3.50568 2.61882 3.50816 3.50874 2.26512 2.07852 2.08110 2.80334 2.08140 2.07978 2.28908 2.09289 2.09413 2.86422 2.08960 2.08560 2.08497 1.86276 1.63116 1.54771 1.91936 2.09060 2.26683 1.86641 1.91894 2.11983 2.24436 1.85912 1.91156 2.12169 2.23957 2.09612 2.31622 1.86979 1.93436 2.15147 2.19718 1.81188 2.23737 2.23392 1.89271 2.16565 2.22479 1.94317 2.15893 2.18106 1.80814 2.23950 2.23555 1.89541 2.17067 2.21710 1.92590 2.17622 2.18097 1.81949 2.23203 2.23163 1.89792 2.16769 2.21750 1.91011 1.92699 1.91255 1.89485 1.91593 1.90331 2.04947 2.01725 1.37106 1.93762 2.00948 2.02172 2.01447 2.03694 1.98680 1.93681 1.73930 1.70296 1.91011 1.86299 2.02233 1.84812 1.91201 1.89986 1.93618 1.96686 1.97114 1.86132 1.85551 1.86561 -2.49040 0.59487 2.22797 -0.96994 -1.13098 1.21015 -3.09502 0.49591 2.83704 -1.46813 1.46668 -2.82396 -0.70522 -0.39525 1.59730 -2.56715 -0.00400 3.02804 -0.00213 3.13078 -3.01975 0.11316 -1.09889 0.98584 3.08255 1.90839 -2.29006 -0.19336 0.00862 -3.11385 0.00198 -3.12891 -0.00171 3.14029 3.12821 -0.01298 1.09476 -1.00966 -3.08874 -2.03396 2.14480 0.06572 -0.00152 3.13312 3.10553 0.00723 0.10607 -2.99222 0.00177 -3.12761 2.98891 -0.14047 -1.08275 1.01119 3.09819 2.22985 -1.95940 0.12760 -3.10408 0.02338 -0.01347 3.11399 -0.00969 3.13647 3.11218 -0.02486 0.00694 -3.12558 -3.13920 0.01146 0.00050 -3.14117 -3.13403 0.00748 0.00073 -3.14128 -3.14078 0.00039 0.01424 -3.13464 -3.11317 0.02113 -0.00948 3.11946 3.13940 -0.01485 1.91196 -2.04896 -0.08454 -0.09682 2.22544 -2.09332 -2.39823 -0.07597 1.88845 -3.05236 -0.96671 1.14971 1.05991 -3.13763 -1.02121 -0.95346 1.13219 -3.03458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004852 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.593727e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 41 41 41 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 3.128464 0.000000 2.253199 1.350513 0.000000 3.170747 2.525145 3.066064 0.000000 2.358687 3.098171 3.036866 1.356076 0.000000 2.998735 2.535436 3.027495 2.516581 3.043238 0.000000 2.077901 3.109596 2.992009 3.044985 2.950390 1.358125 0.000000 3.321817 2.152347 1.328041 4.185816 4.163812 4.259690 4.251390 0.000000 4.486620 2.221983 2.252185 4.499036 4.849997 4.656590 5.022384 1.407007 0.000000 4.343904 1.351572 2.213029 3.574265 4.258154 3.720413 4.403984 2.199042 1.387138 0.000000 3.470648 4.253114 4.228270 2.149797 1.326529 4.226102 4.157172 5.219719 5.842922 5.270965 0.000000 4.610510 4.571355 4.922001 2.223818 2.257211 4.585651 4.894569 5.869721 6.191950 5.406754 1.406354 0.000000 4.414909 3.613904 4.284067 1.352131 2.217720 3.646170 4.286197 5.266384 5.387475 4.393817 2.194559 1.386194 0.000000 3.141302 4.334757 4.248837 4.170346 4.082260 2.167416 1.335826 5.444791 6.202545 5.566830 5.155463 5.858056 5.283928 0.000000 4.306427 4.667713 4.953265 4.484922 4.778905 2.224601 2.250414 6.132284 6.623724 5.767939 5.806200 6.214709 5.428290 1.405210 0.000000 4.190485 3.690465 4.298749 3.572119 4.207814 1.350990 2.212710 5.460512 5.725062 4.695626 5.260536 5.452829 4.453869 2.203123 1.385816 0.000000 3.249631 1.540580 2.502825 1.552618 2.539116 1.546933 2.537141 3.611174 3.733120 2.621143 3.634489 3.744296 2.618757 3.640764 3.733093 2.609522 0.000000 4.445832 2.246757 3.481442 2.259762 3.510401 2.245067 3.501489 4.392510 4.149532 2.818195 4.399590 4.140809 2.803345 4.396096 4.116857 2.780287 1.198653 0.000000 6.376651 6.326242 6.709026 4.038204 4.061655 6.358147 6.691862 7.554697 7.781509 7.011785 2.943943 1.857422 2.923712 7.560186 7.837297 7.091238 5.502447 5.698472 0.000000 6.236136 4.035811 4.057065 6.235257 6.604382 6.452801 6.845968 2.942683 1.857049 2.923055 7.484993 7.744523 6.968353 7.982007 8.352611 7.432876 5.495779 5.718388 9.176047 0.000000 6.051688 6.450556 6.768165 6.220947 6.535051 4.036414 4.055090 7.897906 8.337423 7.460885 7.454993 7.780901 7.017487 2.936823 1.856436 2.919749 5.486743 5.666389 9.258400 9.993247 0.000000 5.969484 2.844483 4.003432 4.377672 5.421429 4.585052 5.620616 4.025997 2.917132 1.857544 6.262214 5.989500 4.780755 6.642504 6.476141 5.200850 3.402493 2.867761 7.350222 3.660401 7.971105 0.000000 3.930615 3.954036 2.818095 5.659147 5.264625 5.733399 5.357982 1.861604 2.918272 4.019527 6.183318 7.072154 6.738166 6.430568 7.359484 6.938729 5.306026 6.197652 8.674574 3.647076 9.068366 5.786893 0.000000 5.842646 4.498379 5.480344 4.398738 5.405692 2.844750 4.005243 6.489387 6.367256 5.128339 6.298278 6.090046 4.884507 4.026349 2.910124 1.856746 3.374594 2.803523 7.502332 7.872253 3.644127 4.947381 8.167609 0.000000 3.801306 5.858680 5.435021 5.649885 5.195699 3.970226 2.836676 6.516299 7.503214 7.098647 6.112914 7.045892 6.745304 1.855133 2.898877 4.011296 5.350385 6.207735 8.654669 9.230721 3.608757 8.356100 7.062882 5.768102 0.000000 6.014034 4.411282 5.447127 2.849297 4.011191 4.487611 5.495379 6.286781 6.010487 4.804682 4.020929 2.911622 1.858295 6.360447 6.117127 4.928607 3.384914 2.831017 3.651196 7.364594 7.488771 4.442967 7.956855 4.631257 8.012149 0.000000 4.140930 5.764422 5.387550 3.959015 2.825002 5.723783 5.292421 6.236690 7.086362 6.778168 1.864540 2.908587 4.013966 6.142186 7.029061 6.753020 5.348497 6.218233 3.627157 8.635543 8.585566 7.953633 6.723363 7.980509 6.612470 5.776316 0.000000 2.048817 5.128939 4.269300 4.483188 3.310548 4.484595 3.311517 5.210527 6.457264 6.361957 3.858882 5.201130 5.464090 3.794071 5.121676 5.418796 4.972590 6.130796 6.683416 8.139215 6.572119 7.944787 5.356020 7.176687 3.563048 7.227718 3.656205 0.000000 2.735566 5.826072 4.931359 5.375210 4.299794 4.939102 3.633716 5.830714 7.114197 7.059082 4.904260 6.212312 6.407856 3.771024 5.148294 5.701305 5.677251 6.817907 7.688899 8.769877 6.389603 8.659636 5.835626 7.529526 3.015140 8.114322 4.662809 1.099908 0.000000 2.712728 5.533731 4.868522 4.358996 3.149660 4.678793 3.647007 5.906321 7.056840 6.806484 3.378406 4.675328 5.126661 4.060407 5.256960 5.529531 5.115363 6.200339 5.990696 8.784724 6.636472 8.251912 6.220264 7.196931 3.904186 6.905940 2.986447 1.101269 1.814236 0.000000 2.278662 5.124041 4.044948 4.805630 3.563719 5.205930 4.170034 4.674852 5.994725 6.175895 4.020368 5.410766 5.759024 4.924316 6.240517 6.334051 5.343038 6.530472 6.836422 7.501219 7.818172 7.883565 4.442414 8.021973 4.839715 7.561751 3.592161 1.483464 2.190098 2.199411 0.000000 2.959847 5.747732 4.535089 5.774336 4.592031 5.926881 4.813241 4.952034 6.338255 6.708114 5.107458 6.489923 6.789921 5.458810 6.826251 7.021583 6.144965 7.341438 7.912049 7.704005 8.330015 8.495361 4.325215 8.757223 5.127463 8.563732 4.611050 2.194678 2.425361 3.059241 1.101428 0.000000 3.047263 5.591817 4.600061 4.965465 3.648245 5.837293 4.933684 5.166387 6.406430 6.583160 3.745757 5.122857 5.707709 5.755638 7.011533 7.002944 5.765932 6.909794 6.332241 7.845283 8.612761 8.224035 4.923063 8.601352 5.749355 7.546910 2.904779 2.208957 3.021547 2.459204 1.100569 1.814404 0.000000 1.811041 4.150561 2.999146 4.222352 3.135064 4.727201 3.888441 3.509981 4.820671 5.089288 3.794468 5.084513 5.246899 4.886052 6.106603 5.974705 4.622344 5.794835 6.628072 6.299806 7.818572 6.837595 3.363874 7.556278 5.182012 6.966407 3.801680 2.262802 3.045433 2.985471 1.211319 1.768580 1.740670 0.000000 2.080286 4.234531 3.132583 5.092190 4.432719 4.122338 3.027693 3.698635 4.978916 5.200755 5.536078 6.688045 6.402355 3.555285 4.802812 5.041614 4.720437 5.830512 8.454546 6.474231 6.278840 6.928833 3.642308 6.767108 3.570515 7.865756 5.963832 2.885917 2.827307 3.922437 2.955032 2.859029 4.019895 2.684938 0.000000 2.662223 5.195253 4.158684 5.727107 4.953316 4.663012 3.400783 4.796053 6.079498 6.239893 5.950653 7.169562 6.996932 3.575401 4.909001 5.420866 5.469834 6.582156 8.876687 7.579373 6.180654 7.926360 4.633570 7.230497 3.018950 8.521715 6.158808 2.665781 2.195006 3.695292 3.024008 2.792596 4.122386 3.189957 1.107500 0.000000 2.623782 4.610586 3.338946 5.627589 4.883947 4.996552 3.998313 3.544631 4.903699 5.401655 5.893091 7.090646 6.896366 4.644108 5.879050 6.016787 5.347104 6.465873 8.802807 6.201016 7.380323 7.218902 2.951504 7.682111 4.612789 8.401995 6.143080 3.311592 3.329863 4.391007 2.862657 2.469992 3.840770 2.469098 1.108174 1.768242 0.000000 3.062080 4.136356 3.286809 5.521917 5.209622 3.992219 3.174337 3.711969 4.734097 4.917728 6.453981 7.427529 6.874030 3.517831 4.469906 4.684900 4.720587 5.653960 9.264335 6.117816 5.808764 6.500942 3.909809 6.254888 3.791297 8.076251 7.182778 4.243491 4.116886 5.196224 4.436452 4.350846 5.475504 3.997906 1.515680 2.155764 2.147291 0.000000 4.045413 5.131126 4.242126 6.620714 6.270029 5.055164 4.228467 4.434005 5.426758 5.775627 7.488098 8.502219 7.972530 4.397719 5.309695 5.642641 5.800391 6.696415 10.330235 6.587880 6.440923 7.341754 4.272326 7.164413 4.349032 9.166379 8.098371 4.977252 4.679002 5.989125 5.078006 4.768033 6.136444 4.721547 2.172027 2.510885 2.462162 1.105771 0.000000 3.239834 3.439552 2.673305 5.250432 5.126268 3.852929 3.371313 2.880046 3.747187 4.007577 6.407743 7.258032 6.582033 3.976496 4.735576 4.638032 4.291842 5.134248 9.103297 5.069078 6.186437 5.581334 3.314411 6.007218 4.645587 7.645367 7.318053 4.817520 4.901759 5.724912 4.832054 4.833519 5.775521 4.131123 2.192241 3.097879 2.552500 1.103649 1.771977 0.000000 3.334485 4.278427 3.716608 5.453761 5.277371 3.517106 2.735438 4.376725 5.247497 5.157640 6.542063 7.425239 6.784673 2.735661 3.545510 3.935539 4.546102 5.382739 9.263739 6.724717 4.751937 6.552266 4.885327 5.515012 3.097962 7.878734 7.395303 4.434353 4.230389 5.256768 4.954904 5.009560 5.997391 4.632667 2.195038 2.526109 3.091755 1.103318 1.767894 1.772836 0.000000 0.0418169 0.0384793 0.0356626 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -24122.3352380085 -24122.3352380 1 2.402222918757e+04 -7.930878953220e+04 2.029351099392e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354409307 LenY= 3353908751 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12331 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= 740000000 NMat= 123 IRICut= 307 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.85D-14 1.00D-09 XBig12= 3.92D+02 3.79D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.85D-14 1.00D-09 XBig12= 4.68D+01 6.51D-01. 123 vectors produced by pass 2 Test12= 9.85D-14 1.00D-09 XBig12= 1.09D+00 1.26D-01. 123 vectors produced by pass 3 Test12= 9.85D-14 1.00D-09 XBig12= 4.11D-02 1.70D-02. 123 vectors produced by pass 4 Test12= 9.85D-14 1.00D-09 XBig12= 5.27D-04 1.85D-03. 123 vectors produced by pass 5 Test12= 9.85D-14 1.00D-09 XBig12= 2.22D-06 1.03D-04. 102 vectors produced by pass 6 Test12= 9.85D-14 1.00D-09 XBig12= 6.88D-09 4.46D-06. 27 vectors produced by pass 7 Test12= 9.85D-14 1.00D-09 XBig12= 1.93D-11 2.55D-07. 3 vectors produced by pass 8 Test12= 9.85D-14 1.00D-09 XBig12= 4.48D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 870 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 423.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.943 10.262 423.078 -18.402 -45.444 461.631 507.044 13.998 575.688 -24.338 -80.073 646.077 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT57709.100S 2022-06-21T16:47:17.000 -483.17477 -483.17218 -483.16999 -483.16934 -62.82020 -62.81766 -62.81683 -62.81451 -62.81444 -62.81380 -62.81129 -62.80911 -62.80847 -56.54443 -56.54186 -56.54103 -56.54003 -56.53982 -56.53865 -56.53861 -56.53792 -56.53748 -56.53730 -56.53666 -56.53646 -56.53551 -56.53437 -56.53432 -56.53425 -56.53409 -56.53367 -56.53351 -56.53331 -56.53267 -56.53105 -56.53098 -56.52887 -56.52882 -56.52823 -56.52818 -14.49159 -14.48828 -14.48294 -14.48220 -14.47136 -14.46670 -10.35602 -10.35189 -10.35145 -10.35101 -10.34544 -10.34467 -10.31688 -10.31373 -10.31210 -10.28719 -10.24349 -10.22927 -10.22777 -8.87943 -8.87689 -8.87606 -8.87374 -8.87358 -8.87296 -8.87049 -8.86832 -8.86768 -6.85529 -6.66475 -6.66213 -6.66130 -6.65878 -6.65860 -6.65791 -6.65576 -6.65351 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2.47828 2.49579 2.50825 2.51802 2.52059 2.52635 2.52984 2.54047 2.55093 2.57109 2.59109 2.60586 2.64394 2.69350 2.69620 2.69863 2.70957 2.71374 2.74008 2.75817 2.76515 2.77088 2.78880 2.79456 2.83232 2.84674 2.85839 2.88116 2.88703 2.89647 2.90730 2.91908 2.92260 2.92497 2.95088 2.97623 2.99133 2.99972 3.01816 3.02157 3.12646 3.13089 3.19816 3.40546 3.43695 3.44640 3.45472 3.46140 3.46168 3.46342 3.46484 3.46529 3.47551 3.47804 3.48093 3.48370 3.48497 3.48875 3.49041 3.49184 3.49716 3.49947 3.50073 3.50144 3.50204 3.51225 3.51783 3.52864 3.53067 3.53205 3.56691 3.57071 3.57096 3.63698 3.63792 3.64057 3.66348 3.66389 3.67163 3.73076 3.73328 3.74544 3.80402 3.80649 3.80676 3.88604 3.89382 3.89741 3.90586 3.90706 3.90855 57.29820 359.27206 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 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 H H C H H H C H H C H H H 0.206674 -0.062026 -0.181032 -0.081134 -0.154617 -0.063405 -0.219806 0.031688 -0.129981 0.051202 0.027104 -0.133001 0.055113 0.038229 -0.122149 0.053478 0.140126 -0.084478 0.045040 0.047247 0.054804 0.055925 0.043563 0.063639 0.059532 0.054681 0.030267 -0.150777 0.058751 0.066039 -0.074249 0.098927 0.078865 0.107130 -0.195085 0.040955 0.052032 -0.014235 0.033521 0.040391 0.031050 -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 31 35 38 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 0.206674 -0.062026 -0.181032 -0.081134 -0.154617 -0.063405 -0.219806 0.031688 -0.129981 0.051202 0.027104 -0.133001 0.055113 0.038229 -0.122149 0.053478 0.055648 0.045040 0.047247 0.054804 0.055925 0.043563 0.063639 0.059532 0.054681 0.030267 -0.025986 0.210673 -0.102097 0.090727 -0.00000 -1.81100762e-01 2.15325829e-01 -2.22848706e-01 3.84942913e+02 1.02615633e+01 4.23078254e+02 -1.84016418e+01 -4.54439678e+01 4.61631397e+02 -15.9015 0.0045 0.0056 0.0067 6.4704 7.4093 16.4154 17.4387 20.4591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7195 17.3083 19.6607 22.8688 29.5845 47.9273 50.9797 55.2717 57.8478 68.9441 80.8891 92.7419 99.5880 101.3835 103.0011 107.3724 110.9264 115.8994 117.9773 127.9612 129.1677 137.8369 151.2230 163.5715 172.0014 182.1015 191.4415 195.6434 206.3495 244.7097 245.0849 245.8698 248.7434 273.6115 281.2650 300.2580 304.6870 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59.0196 68.8295 2.6207 3.7498 4.0736 5.0604 3.4543 4.2501 8.6100 8.3812 4.4163 3.9297 1.5833 8.4292 11.8899 12.8759 11.0216 9.7080 10.7520 9.5093 4.0720 8.9379 4.5627 13.0643 12.0523 12.0088 12.1091 9.4777 11.5752 7.1687 1.2894 5.7781 5.6215 1.1458 6.8307 1.0839 1.1834 1.2567 1.1489 8.3651 10.9037 11.6231 3.7677 3.0175 3.2158 7.1987 2.6513 1.3830 1.6309 1.8582 1.8098 1.3614 4.6173 1.3482 7.8837 1.0718 10.2077 1.2688 10.2110 10.4040 1.1729 7.4705 9.7769 9.6916 1.1335 7.9616 1.1399 1.0663 3.7738 1.8178 5.2644 12.2821 12.0634 12.1707 12.1647 1.0562 1.0598 1.0873 1.0536 1.0465 1.1018 1.0593 1.0576 1.0996 1.1030 1.1105 1.1109 0.0070 0.0088 0.0083 0.0105 0.0274 0.0520 0.0466 0.1091 0.0249 0.0082 0.0244 0.0363 0.2004 0.0979 0.2358 0.1884 0.1733 0.1931 0.1304 0.0511 0.1687 0.1236 0.1640 0.1427 0.0355 0.4972 0.2829 0.2180 0.0817 1.7678 2.0887 2.4515 0.0955 0.1654 0.1899 0.2688 0.1889 0.2428 0.5304 0.5722 0.3233 0.3000 0.1531 0.8951 1.4538 1.6452 1.5416 1.4494 1.7000 1.5971 0.6982 1.5515 0.8785 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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;28,31;35,38;1/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);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;2*1.3;/rA:41nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHC5HHH2CHHCHHH/rB:;s1s2;;s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1s28;s31;s31;s1s31;s1;s35;s35;s35;s38;s38;s38;/rC:17.7231,2.8676,12.3781;17.7232,2.3975,15.4711;18.0062,3.3534,14.5601;15.8165,1.2224,14.3048;15.6975,1.954,13.1692;18.169,.3832,13.9972;18.4556,.9709,12.8068;18.3055,4.4562,15.2367;18.2315,4.2282,16.6231;17.8497,2.8982,16.7201;14.4122,1.936,12.8419;13.6601,1.185,13.7629;14.6059,.7501,14.6783;19.1689,.093,12.0962;19.3706,-1.0849,12.8354;18.7101,-.8543,14.0316;17.1891,1.0298,15.0045;17.064,.3036,15.9499;11.8327,.8523,13.7578;18.5595,5.4269,18.0031;20.2992,-2.6082,12.3218;17.5358,1.9227,18.2694;18.7283,6.0737,14.4178;18.5482,-2.0246,15.4639;19.7828,.3828,10.3698;14.3085,-.3038,16.1796;13.7116,2.8118,11.3524;17.2377,2.8763,10.3877;18.0583,2.7537,9.6656;16.3694,2.2596,10.1073;16.9387,4.2782,10.7697;17.6285,5.0358,10.3655;15.8925,4.6054,10.6709;17.0643,4.5003,11.9538;19.5979,3.6154,11.8748;19.822,3.3679,10.8188;19.5233,4.7202,11.9183;20.747,3.167,12.7556;21.6849,3.6801,12.4731;20.5758,3.3869,13.8235;20.9505,2.0853,12.6796;/R:/0/N:38,35,28,31,12,9,15,11,13,10,16,8,14,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7,34/E:(6,7)(10,11)(12,13)(16,17)(20,21)(22,23)(27,28)(29,30)/CRV:4.5,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,25.2,31.2 Gaussian 16 21-Jun-2022 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 1162.3433 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;28,31;35,38;1/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);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;2*1.3;/rA:41nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHC5HHH2CHHCHHH/rB:;s1s2;;s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;s1;s28;s28;s1s28;s31;s31;s1s31;s1;s35;s35;s35;s38;s38;s38;/rC:17.7231,2.8676,12.3781;17.7232,2.3975,15.4711;18.0062,3.3534,14.5601;15.8165,1.2224,14.3048;15.6975,1.954,13.1692;18.169,.3832,13.9972;18.4556,.9709,12.8068;18.3055,4.4562,15.2367;18.2315,4.2282,16.6231;17.8497,2.8982,16.7201;14.4122,1.936,12.8419;13.6601,1.185,13.7629;14.6059,.7501,14.6783;19.1689,.093,12.0962;19.3706,-1.0849,12.8354;18.7101,-.8543,14.0316;17.1891,1.0298,15.0045;17.064,.3036,15.9499;11.8327,.8523,13.7578;18.5595,5.4269,18.0031;20.2992,-2.6082,12.3218;17.5358,1.9227,18.2694;18.7283,6.0737,14.4178;18.5482,-2.0246,15.4639;19.7828,.3828,10.3698;14.3085,-.3038,16.1796;13.7116,2.8118,11.3524;17.2377,2.8763,10.3877;18.0583,2.7537,9.6656;16.3694,2.2596,10.1073;16.9387,4.2782,10.7697;17.6285,5.0358,10.3655;15.8925,4.6054,10.6709;17.0643,4.5003,11.9538;19.5979,3.6154,11.8748;19.822,3.3679,10.8188;19.5233,4.7202,11.9183;20.747,3.167,12.7556;21.6849,3.6801,12.4731;20.5758,3.3869,13.8235;20.9505,2.0853,12.6796;/R:/0/N:38,35,28,31,12,9,15,11,13,10,16,8,14,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7,34/E:(6,7)(10,11)(12,13)(16,17)(20,21)(22,23)(27,28)(29,30)/CRV:4.5,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,25.2,31.2 NProcShared=40 LindaWorkers=c2-32-ib mem=25GB chk=TpBr3Ir-ethyl-ethyl.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-ethyl-ethyl 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 41 193 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 1 1 12 1 1 1 12 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 0 1 1 1 0 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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 41 41 41 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 3.128464 0.000000 2.253199 1.350513 0.000000 3.170747 2.525145 3.066064 0.000000 2.358687 3.098171 3.036866 1.356076 0.000000 2.998735 2.535436 3.027495 2.516581 3.043238 0.000000 2.077901 3.109596 2.992009 3.044985 2.950390 1.358125 0.000000 3.321817 2.152347 1.328041 4.185816 4.163812 4.259690 4.251390 0.000000 4.486620 2.221983 2.252185 4.499036 4.849997 4.656590 5.022384 1.407007 0.000000 4.343904 1.351572 2.213029 3.574265 4.258154 3.720413 4.403984 2.199042 1.387138 0.000000 3.470648 4.253114 4.228270 2.149797 1.326529 4.226102 4.157172 5.219719 5.842922 5.270965 0.000000 4.610510 4.571355 4.922001 2.223818 2.257211 4.585651 4.894569 5.869721 6.191950 5.406754 1.406354 0.000000 4.414909 3.613904 4.284067 1.352131 2.217720 3.646170 4.286197 5.266384 5.387475 4.393817 2.194559 1.386194 0.000000 3.141302 4.334757 4.248837 4.170346 4.082260 2.167416 1.335826 5.444791 6.202545 5.566830 5.155463 5.858056 5.283928 0.000000 4.306427 4.667713 4.953265 4.484922 4.778905 2.224601 2.250414 6.132284 6.623724 5.767939 5.806200 6.214709 5.428290 1.405210 0.000000 4.190485 3.690465 4.298749 3.572119 4.207814 1.350990 2.212710 5.460512 5.725062 4.695626 5.260536 5.452829 4.453869 2.203123 1.385816 0.000000 3.249631 1.540580 2.502825 1.552618 2.539116 1.546933 2.537141 3.611174 3.733120 2.621143 3.634489 3.744296 2.618757 3.640764 3.733093 2.609522 0.000000 4.445832 2.246757 3.481442 2.259762 3.510401 2.245067 3.501489 4.392510 4.149532 2.818195 4.399590 4.140809 2.803345 4.396096 4.116857 2.780287 1.198653 0.000000 6.376651 6.326242 6.709026 4.038204 4.061655 6.358147 6.691862 7.554697 7.781509 7.011785 2.943943 1.857422 2.923712 7.560186 7.837297 7.091238 5.502447 5.698472 0.000000 6.236136 4.035811 4.057065 6.235257 6.604382 6.452801 6.845968 2.942683 1.857049 2.923055 7.484993 7.744523 6.968353 7.982007 8.352611 7.432876 5.495779 5.718388 9.176047 0.000000 6.051688 6.450556 6.768165 6.220947 6.535051 4.036414 4.055090 7.897906 8.337423 7.460885 7.454993 7.780901 7.017487 2.936823 1.856436 2.919749 5.486743 5.666389 9.258400 9.993247 0.000000 5.969484 2.844483 4.003432 4.377672 5.421429 4.585052 5.620616 4.025997 2.917132 1.857544 6.262214 5.989500 4.780755 6.642504 6.476141 5.200850 3.402493 2.867761 7.350222 3.660401 7.971105 0.000000 3.930615 3.954036 2.818095 5.659147 5.264625 5.733399 5.357982 1.861604 2.918272 4.019527 6.183318 7.072154 6.738166 6.430568 7.359484 6.938729 5.306026 6.197652 8.674574 3.647076 9.068366 5.786893 0.000000 5.842646 4.498379 5.480344 4.398738 5.405692 2.844750 4.005243 6.489387 6.367256 5.128339 6.298278 6.090046 4.884507 4.026349 2.910124 1.856746 3.374594 2.803523 7.502332 7.872253 3.644127 4.947381 8.167609 0.000000 3.801306 5.858680 5.435021 5.649885 5.195699 3.970226 2.836676 6.516299 7.503214 7.098647 6.112914 7.045892 6.745304 1.855133 2.898877 4.011296 5.350385 6.207735 8.654669 9.230721 3.608757 8.356100 7.062882 5.768102 0.000000 6.014034 4.411282 5.447127 2.849297 4.011191 4.487611 5.495379 6.286781 6.010487 4.804682 4.020929 2.911622 1.858295 6.360447 6.117127 4.928607 3.384914 2.831017 3.651196 7.364594 7.488771 4.442967 7.956855 4.631257 8.012149 0.000000 4.140930 5.764422 5.387550 3.959015 2.825002 5.723783 5.292421 6.236690 7.086362 6.778168 1.864540 2.908587 4.013966 6.142186 7.029061 6.753020 5.348497 6.218233 3.627157 8.635543 8.585566 7.953633 6.723363 7.980509 6.612470 5.776316 0.000000 2.048817 5.128939 4.269300 4.483188 3.310548 4.484595 3.311517 5.210527 6.457264 6.361957 3.858882 5.201130 5.464090 3.794071 5.121676 5.418796 4.972590 6.130796 6.683416 8.139215 6.572119 7.944787 5.356020 7.176687 3.563048 7.227718 3.656205 0.000000 2.735566 5.826072 4.931359 5.375210 4.299794 4.939102 3.633716 5.830714 7.114197 7.059082 4.904260 6.212312 6.407856 3.771024 5.148294 5.701305 5.677251 6.817907 7.688899 8.769877 6.389603 8.659636 5.835626 7.529526 3.015140 8.114322 4.662809 1.099908 0.000000 2.712728 5.533731 4.868522 4.358996 3.149660 4.678793 3.647007 5.906321 7.056840 6.806484 3.378406 4.675328 5.126661 4.060407 5.256960 5.529531 5.115363 6.200339 5.990696 8.784724 6.636472 8.251912 6.220264 7.196931 3.904186 6.905940 2.986447 1.101269 1.814236 0.000000 2.278662 5.124041 4.044948 4.805630 3.563719 5.205930 4.170034 4.674852 5.994725 6.175895 4.020368 5.410766 5.759024 4.924316 6.240517 6.334051 5.343038 6.530472 6.836422 7.501219 7.818172 7.883565 4.442414 8.021973 4.839715 7.561751 3.592161 1.483464 2.190098 2.199411 0.000000 2.959847 5.747732 4.535089 5.774336 4.592031 5.926881 4.813241 4.952034 6.338255 6.708114 5.107458 6.489923 6.789921 5.458810 6.826251 7.021583 6.144965 7.341438 7.912049 7.704005 8.330015 8.495361 4.325215 8.757223 5.127463 8.563732 4.611050 2.194678 2.425361 3.059241 1.101428 0.000000 3.047263 5.591817 4.600061 4.965465 3.648245 5.837293 4.933684 5.166387 6.406430 6.583160 3.745757 5.122857 5.707709 5.755638 7.011533 7.002944 5.765932 6.909794 6.332241 7.845283 8.612761 8.224035 4.923063 8.601352 5.749355 7.546910 2.904779 2.208957 3.021547 2.459204 1.100569 1.814404 0.000000 1.811041 4.150561 2.999146 4.222352 3.135064 4.727201 3.888441 3.509981 4.820671 5.089288 3.794468 5.084513 5.246899 4.886052 6.106603 5.974705 4.622344 5.794835 6.628072 6.299806 7.818572 6.837595 3.363874 7.556278 5.182012 6.966407 3.801680 2.262802 3.045433 2.985471 1.211319 1.768580 1.740670 0.000000 2.080286 4.234531 3.132583 5.092190 4.432719 4.122338 3.027693 3.698635 4.978916 5.200755 5.536078 6.688045 6.402355 3.555285 4.802812 5.041614 4.720437 5.830512 8.454546 6.474231 6.278840 6.928833 3.642308 6.767108 3.570515 7.865756 5.963832 2.885917 2.827307 3.922437 2.955032 2.859029 4.019895 2.684938 0.000000 2.662223 5.195253 4.158684 5.727107 4.953316 4.663012 3.400783 4.796053 6.079498 6.239893 5.950653 7.169562 6.996932 3.575401 4.909001 5.420866 5.469834 6.582156 8.876687 7.579373 6.180654 7.926360 4.633570 7.230497 3.018950 8.521715 6.158808 2.665781 2.195006 3.695292 3.024008 2.792596 4.122386 3.189957 1.107500 0.000000 2.623782 4.610586 3.338946 5.627589 4.883947 4.996552 3.998313 3.544631 4.903699 5.401655 5.893091 7.090646 6.896366 4.644108 5.879050 6.016787 5.347104 6.465873 8.802807 6.201016 7.380323 7.218902 2.951504 7.682111 4.612789 8.401995 6.143080 3.311592 3.329863 4.391007 2.862657 2.469992 3.840770 2.469098 1.108174 1.768242 0.000000 3.062080 4.136356 3.286809 5.521917 5.209622 3.992219 3.174337 3.711969 4.734097 4.917728 6.453981 7.427529 6.874030 3.517831 4.469906 4.684900 4.720587 5.653960 9.264335 6.117816 5.808764 6.500942 3.909809 6.254888 3.791297 8.076251 7.182778 4.243491 4.116886 5.196224 4.436452 4.350846 5.475504 3.997906 1.515680 2.155764 2.147291 0.000000 4.045413 5.131126 4.242126 6.620714 6.270029 5.055164 4.228467 4.434005 5.426758 5.775627 7.488098 8.502219 7.972530 4.397719 5.309695 5.642641 5.800391 6.696415 10.330235 6.587880 6.440923 7.341754 4.272326 7.164413 4.349032 9.166379 8.098371 4.977252 4.679002 5.989125 5.078006 4.768033 6.136444 4.721547 2.172027 2.510885 2.462162 1.105771 0.000000 3.239834 3.439552 2.673305 5.250432 5.126268 3.852929 3.371313 2.880046 3.747187 4.007577 6.407743 7.258032 6.582033 3.976496 4.735576 4.638032 4.291842 5.134248 9.103297 5.069078 6.186437 5.581334 3.314411 6.007218 4.645587 7.645367 7.318053 4.817520 4.901759 5.724912 4.832054 4.833519 5.775521 4.131123 2.192241 3.097879 2.552500 1.103649 1.771977 0.000000 3.334485 4.278427 3.716608 5.453761 5.277371 3.517106 2.735438 4.376725 5.247497 5.157640 6.542063 7.425239 6.784673 2.735661 3.545510 3.935539 4.546102 5.382739 9.263739 6.724717 4.751937 6.552266 4.885327 5.515012 3.097962 7.878734 7.395303 4.434353 4.230389 5.256768 4.954904 5.009560 5.997391 4.632667 2.195038 2.526109 3.091755 1.103318 1.767894 1.772836 0.000000 0.0418169 0.0384793 0.0356626 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= 1277 1269 1275 1275 1277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -24125.5609112604 -24125.6307554544 -0.069844194033 -24126.1213182827 -0.490562828352 -24126.1200780115 0.001240271256 -24126.1232259149 -0.003147903386 -24126.1237622721 -0.000536357245 -24126.1237751977 -0.000012925600 -24126.1238023110 -0.000027113303 -24126.1238037899 -0.000001478911 -24126.1238042145 -0.000000424589 -24126.1238042699 -0.000000055414 -24126.1238042728 -0.000000002896 -24126.1238042731 -0.000000000291 -24126.1238042727 0.000000000404 -24126.1238043 14 2.402733261353e+04 -7.931983101281e+04 2.029566048230e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3351859247 LenY= 3350096991 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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0.87852 0.88487 0.89081 0.89652 0.90029 0.90963 0.92051 0.92806 0.93147 0.93241 0.93524 0.93824 0.94661 0.95013 0.95231 0.95966 0.96388 0.96576 0.96860 0.97283 0.97479 0.98150 0.98920 0.99559 0.99961 1.00055 1.00918 1.00962 1.01306 1.01483 1.02045 1.02833 1.03357 1.03750 1.04482 1.05303 1.05345 1.05787 1.06379 1.07017 1.07230 1.07781 1.08158 1.08804 1.09461 1.09796 1.10481 1.10841 1.12361 1.12898 1.13326 1.14122 1.15619 1.16100 1.17034 1.17424 1.17863 1.18113 1.18705 1.19125 1.19297 1.19792 1.20251 1.20622 1.21048 1.21325 1.22512 1.22791 1.22984 1.23439 1.23676 1.24345 1.24838 1.25367 1.25938 1.26389 1.26683 1.27598 1.27909 1.28155 1.28853 1.29403 1.29750 1.30011 1.30561 1.30965 1.31336 1.31658 1.32090 1.32449 1.33409 1.33791 1.34281 1.34478 1.34975 1.35569 1.35774 1.36787 1.37089 1.37610 1.37981 1.38124 1.38753 1.38904 1.39154 1.39697 1.40014 1.40231 1.40954 1.41244 1.41990 1.42274 1.42677 1.42995 1.43487 1.43765 1.44392 1.44794 1.45169 1.45958 1.46241 1.46742 1.46927 1.47575 1.48130 1.48274 1.48641 1.48954 1.49483 1.49545 1.49937 1.50158 1.50359 1.50521 1.51048 1.51104 1.51147 1.51291 1.51757 1.51967 1.52013 1.52094 1.52230 1.52393 1.52646 1.52932 1.53206 1.53479 1.53585 1.53608 1.53824 1.54093 1.54173 1.54344 1.54437 1.54679 1.55035 1.55281 1.55386 1.55945 1.56457 1.56667 1.57426 1.57863 1.58098 1.58381 1.59175 1.59453 1.59682 1.60007 1.60385 1.60616 1.60683 1.61156 1.61746 1.62335 1.62737 1.62830 1.63219 1.63290 1.63483 1.63794 1.64309 1.64349 1.64447 1.65140 1.65354 1.65577 1.65986 1.66385 1.66459 1.66820 1.67281 1.67458 1.67791 1.68044 1.68284 1.68884 1.69257 1.69656 1.69801 1.70072 1.70549 1.70704 1.71233 1.71759 1.72111 1.72672 1.73484 1.73673 1.74356 1.74559 1.74733 1.75392 1.75828 1.75896 1.76241 1.76338 1.76900 1.77014 1.77260 1.77819 1.78154 1.78328 1.79049 1.79520 1.79794 1.80415 1.80716 1.81002 1.81182 1.81864 1.82172 1.83453 1.83860 1.84599 1.84967 1.85306 1.85841 1.86211 1.86616 1.87480 1.87977 1.88291 1.88482 1.88762 1.89232 1.89518 1.89903 1.90276 1.90525 1.90831 1.91402 1.91750 1.92308 1.92764 1.93585 1.93712 1.93953 1.94676 1.95309 1.95679 1.96743 1.97229 1.98573 1.98874 2.00387 2.00736 2.02171 2.02501 2.03675 2.03897 2.04889 2.06414 2.06652 2.07897 2.09045 2.09352 2.10374 2.10762 2.11376 2.11810 2.12972 2.14608 2.15323 2.17239 2.18160 2.19099 2.19660 2.20968 2.22440 2.22777 2.23337 2.25437 2.26121 2.26917 2.27121 2.27606 2.28505 2.29902 2.30730 2.31194 2.31906 2.32531 2.33134 2.33639 2.34445 2.34988 2.35803 2.36125 2.36908 2.37466 2.38440 2.39232 2.39597 2.40378 2.40703 2.42075 2.42495 2.43048 2.43564 2.44900 2.45951 2.47779 2.48024 2.48645 2.49217 2.50858 2.51213 2.52037 2.54260 2.54631 2.56091 2.56167 2.56610 2.57628 2.57920 2.59244 2.59866 2.60657 2.61141 2.61773 2.62840 2.63844 2.65604 2.65686 2.65945 2.66956 2.67375 2.67653 2.68470 2.69196 2.70223 2.70996 2.71544 2.72013 2.72476 2.73233 2.73682 2.74283 2.75240 2.75769 2.76261 2.76817 2.77399 2.78220 2.78724 2.79275 2.80117 2.80340 2.82009 2.82450 2.82932 2.83629 2.84303 2.84881 2.85943 2.86992 2.87851 2.89514 2.90407 2.91753 2.93257 2.95118 2.95716 2.96680 2.98520 2.98793 2.99309 3.00449 3.01330 3.01748 3.02537 3.03891 3.04887 3.05991 3.06534 3.06671 3.07037 3.07789 3.08640 3.09008 3.09431 3.09910 3.10269 3.10659 3.11900 3.12387 3.12503 3.13780 3.14225 3.14904 3.15097 3.15819 3.16104 3.17614 3.17760 3.18418 3.18765 3.20030 3.20654 3.21073 3.21445 3.23073 3.23330 3.24311 3.25767 3.26150 3.26801 3.27812 3.28153 3.28943 3.29699 3.30107 3.30230 3.30630 3.31626 3.32336 3.33108 3.34180 3.34691 3.35183 3.35730 3.35954 3.36595 3.37498 3.38401 3.38648 3.38967 3.39864 3.40883 3.41113 3.42928 3.43340 3.43804 3.44016 3.44659 3.45014 3.45517 3.46156 3.46798 3.47425 3.47872 3.48580 3.48997 3.51004 3.52747 3.53522 3.53926 3.54428 3.55275 3.56706 3.58142 3.59861 3.60219 3.62567 3.63491 3.65186 3.66040 3.67006 3.67532 3.68744 3.69750 3.70878 3.72978 3.73691 3.74204 3.74663 3.75619 3.76382 3.76834 3.77202 3.80336 3.80996 3.82493 3.84272 3.85536 3.86875 3.87819 3.88731 3.89767 3.91688 3.93214 3.93494 3.94565 3.97894 3.98812 4.00088 4.00597 4.00885 4.01415 4.02412 4.02987 4.03154 4.03642 4.04206 4.04342 4.04505 4.05177 4.05477 4.06571 4.07342 4.07687 4.07778 4.08403 4.08979 4.09675 4.10070 4.10631 4.10951 4.11804 4.12150 4.12214 4.12958 4.13141 4.13364 4.13787 4.14010 4.14403 4.15991 4.16681 4.17183 4.17401 4.17956 4.18641 4.19079 4.19610 4.20751 4.21689 4.21824 4.22123 4.22587 4.22965 4.23469 4.24604 4.25266 4.25949 4.26503 4.27020 4.28134 4.29091 4.30661 4.31186 4.31938 4.33301 4.34782 4.37126 4.37854 4.38116 4.38308 4.38470 4.38756 4.39395 4.41993 4.42745 4.44642 4.46323 4.47227 4.50541 4.51185 4.53338 4.55215 4.56374 4.57502 4.59350 4.60263 4.60453 4.65595 4.66023 4.68605 4.70080 4.72035 4.73677 4.73867 4.75910 4.77069 4.77730 4.81630 4.83047 4.84468 4.84904 4.86167 4.86770 4.87508 4.88023 4.88165 4.88944 4.90331 4.90443 4.91357 4.94726 4.95342 4.97740 4.99359 5.00791 5.01514 5.02003 5.07723 5.08793 5.09996 5.10706 5.13094 5.13803 5.16082 5.18123 5.19424 5.20377 5.21521 5.22615 5.24647 5.25607 5.26404 5.28816 5.30037 5.43436 5.45191 5.47066 5.47751 5.48545 5.50828 5.53370 5.54797 5.59118 5.59887 5.61751 5.62649 5.63568 5.64047 5.70560 5.78795 5.79618 5.81196 5.97564 6.04320 6.05419 6.09128 6.10523 6.17202 6.91647 7.01188 7.01361 7.74957 7.75239 7.75786 7.85248 7.85794 7.86536 7.92421 7.93076 7.93188 15.64365 22.34626 22.39129 22.42068 22.52283 22.53735 22.54445 22.57497 22.85406 22.85686 22.87463 22.96905 22.97445 22.99081 32.41457 32.43812 32.56082 32.73069 32.74896 32.84669 36.79782 37.42125 39.61739 59.13672 363.00253 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 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 H H C H H H C H H C H H H 0.475906 0.124099 -0.359262 0.127305 -0.422528 0.101959 -0.321218 0.090945 -0.068317 0.008251 0.175226 -0.121285 0.020563 0.078303 -0.068378 0.013969 0.073072 -0.123657 0.029361 0.032398 0.039125 0.044617 0.031479 0.049105 0.049093 0.048275 0.006624 -0.343933 0.098762 0.108538 -0.312916 0.160676 0.139963 0.160162 -0.341263 0.092888 0.102974 -0.305665 0.112104 0.100082 0.092597 -0.00000 -0.4814 0.6203 -0.7657 1.0967 -323.2838 -291.8475 -313.0200 7.8784 -19.9584 -3.5645 -13.9000 17.5362 -3.6362 7.8784 -19.9584 -3.5645 -16356.0939 -1526.5110 -12664.7817 -5048.9538 -456.6564 -4751.8074 -5511.0585 -729.3947 -4122.9921 -86.5869 -571748.0847 -15370.4351 -359021.5299 -27580.7378 -232546.4039 -26417.7206 -22291.7619 -220285.6802 -27614.1202 -91761.5713 -160382.4355 -62334.8238 -9799.0151 -71197.8557 -12777.2959 GINC-C2-32 INGALSC 2022-06-21T00:00:00.000 0 TpBr3Ir-ethyl-ethyl 0 1 Version=ES64L-G16RevC.01 HF=-24126.1238043 RMSD=5.003e-09 Dipole=-0.189406,0.2440471,-0.3012352 Quadrupole=-10.334306,13.0377579,-2.7034519,5.8574189,-14.8385609,-2.6500901 PG=Unknown 0 17.7231140986 2.8675676046 12.3781454045 0 17.7232389873 2.3974538789 15.4710852847 0 18.0061734058 3.3534144076 14.5600568996 0 15.816529275 1.2224370433 14.3048308268 0 15.6975285376 1.9540119237 13.1692344788 0 18.1690080005 0.383161981 13.997194732 0 18.4556008702 0.9708988379 12.8068448757 0 18.3055488457 4.456234567 15.2367075234 0 18.2315119717 4.2282031183 16.6231382837 0 17.8496908737 2.8981790965 16.7200969916 0 14.4121513769 1.9359712824 12.8418817765 0 13.6600849854 1.1849778708 13.7628791539 0 14.6058599605 0.7501242001 14.6782727116 0 19.1688612401 0.0930237732 12.0961932847 0 19.3706012367 -1.0849038314 12.8353832474 0 18.7100977735 -0.8542584153 14.0316374475 0 17.1891202783 1.0298316545 15.0044882831 0 17.0639945327 0.3036352517 15.9498719106 0 11.8327116191 0.8522649041 13.7577807169 0 18.559544657 5.426887421 18.0030592435 0 20.2992007457 -2.6081547171 12.3218024646 0 17.5358109453 1.9226659443 18.2693942702 0 18.7283132898 6.0736947119 14.4177667942 0 18.5481751908 -2.0246320677 15.4639473066 0 19.7828194058 0.382831153 10.3697564903 0 14.3084741218 -0.3037972329 16.1796294159 0 13.7116361943 2.8118193494 11.3523590823 0 17.2376929514 2.8762866246 10.3876826683 0 18.0582637792 2.7537181269 9.6655755469 0 16.369409272 2.2596391575 10.1072866281 0 16.938690473 4.2781898749 10.7696911143 0 17.6285205546 5.0357712057 10.3655260516 0 15.8925463932 4.6054104704 10.6708865021 0 17.0642615443 4.5002792587 11.9538376386 0 19.5979492286 3.6153687495 11.8747815975 0 19.8220329303 3.3679426324 10.8187876202 0 19.5232920772 4.7201684924 11.9182967869 0 20.7470452799 3.1670486937 12.7556176874 0 21.6849473554 3.6801133948 12.4730682987 0 20.575791533 3.3868744325 13.8235081539 0 20.9504962082 2.0853181753 12.6796128052