Gaussian 16 GINC-C11-9 INGALSC TpBr3Ir-benzyl2-H ES64L-G16RevC.01 13-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2SVP RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1198.3754000000001 0 1 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,38,34,36,32,33,31;1;42/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;/rA:42nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHC3C3C3C3HC3HC3HHHH/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;s28;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s1;/rC:17.3465,3.3872,12.3946;17.5349,2.3269,15.279;18.0365,3.3468,14.5385;15.3128,1.796,14.1831;15.2816,2.8292,13.3146;17.4444,.6358,13.4077;18.019,1.4651,12.4986;18.8669,4.0273,15.3165;18.8993,3.4761,16.6114;18.0358,2.3935,16.5341;14.004,3.1543,13.1521;13.1697,2.3182,13.9156;14.0578,1.4655,14.5571;18.8906,.7482,11.7865;18.8421,-.5981,12.1874;17.9149,-.6165,13.2183;16.6675,1.2113,14.63;16.4896,.3312,15.4256;11.3174,2.3476,14.041;19.8785,4.055,18.0801;19.7837,-2.0277,11.4715;17.5818,1.2157,17.8979;19.8716,5.4632,14.7003;17.3459,-2.0882,14.1942;20.0622,1.466,10.5424;13.6527,.0929,15.7406;13.4385,4.5286,12.0275;16.6538,3.1678,10.4007;17.0643,2.2111,10.0213;15.5539,3.0567,10.3987;17.0434,4.2567,9.4502;18.3864,4.51,9.1197;16.0743,5.0703,8.8454;18.7423,5.5434,8.2583;19.172,3.8812,9.5502;16.4239,6.1128,7.9886;15.0167,4.8776,9.0564;17.7624,6.3613,7.6957;19.7984,5.7119,8.0245;15.6399,6.7336,7.5432;18.0414,7.1796,7.0252;18.7451,3.7745,11.7943;/R:/0/N:38,34,36,32,33,28,31,12,9,15,11,13,10,16,8,14,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7/E:(2,3)(4,5)(9,10)(13,14)(15,16)(19,20)(23,24)(25,26)(30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,27.4,28.2 g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/ingalsc/TpBr3Ir-benzyl2-H/Gau-48239.inp" -scrdir="/cluster/work/users/ingalsc/TpBr3Ir-benzyl2-H/" LindaWorkers=c11-9-ib NProcShared=40 mem=25GB chk=TpBr3Ir-benzyl2-H.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solv 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,53=12/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=12,74=-54,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=12/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TpBr3Ir-benzyl2-H 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 193 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 12 12 12 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 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 0 0 0 1 0 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 31 31 32 32 33 33 34 34 36 36 38 3 7 28 42 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 35 36 37 38 39 38 40 41 2.2526 2.039 2.1221 1.5705 1.3564 1.353 1.555 1.3259 1.3501 1.3505 1.5417 1.3283 1.3581 1.3511 1.5584 1.3344 1.4077 1.8576 1.387 1.8577 1.8583 1.4064 1.8636 1.3883 1.8568 1.8571 1.4056 1.8535 1.3866 1.8555 1.8553 1.1997 1.1081 1.1055 1.497 1.406 1.4024 1.3916 1.0945 1.394 1.0955 1.3949 1.0948 1.3925 1.0948 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 7 7 28 3 3 10 1 1 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 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 2 2 2 3 3 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 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 7 42 28 42 42 10 17 17 2 8 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 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 80.4158 95.4764 93.3354 87.6074 87.5403 109.421 121.1849 128.9741 114.8217 137.8222 107.2901 110.1158 119.8007 130.051 106.7541 108.9492 120.691 128.7475 118.0489 133.9947 107.7925 110.6789 122.7426 126.5378 103.8897 128.1228 127.9864 108.6996 123.9973 127.2957 111.0144 123.1046 125.8742 103.6799 128.2456 128.0744 108.4335 124.0578 127.5084 109.8646 124.2652 125.7443 104.3469 127.6202 128.0228 108.9577 123.6874 127.3452 109.8204 108.3139 109.4063 110.5334 109.8836 108.8509 106.8562 109.687 115.8762 106.3304 108.3146 109.3256 121.933 121.0575 117.0093 121.5745 119.3128 119.1127 121.7065 118.8195 119.474 120.3564 119.5553 120.0882 120.2533 119.6406 120.1056 119.0643 120.4346 120.4977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 3 3 1 1 28 28 7 7 -1 -2 173.7512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 7 42 42 3 3 28 28 42 42 7 7 7 42 42 42 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 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 29 29 30 30 28 28 33 33 28 28 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 3 3 3 3 7 7 7 7 7 7 28 28 28 28 28 28 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 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 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 2 8 2 8 6 14 6 14 6 14 29 30 31 29 30 31 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 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 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -52.5057 124.0518 -139.1393 37.4182 59.6139 -125.6935 -117.0265 57.6661 155.5792 -29.7282 -11.7108 103.152 -132.5011 75.7467 -169.3904 -45.0436 178.9336 1.3537 5.7373 -171.8427 -0.7089 178.3625 171.8004 -9.1281 -68.5737 52.2254 170.7442 119.6891 -119.5118 -0.993 -178.2124 -0.3951 -1.4845 176.3328 0.489 -177.6399 -0.3189 179.878 177.56 -2.2432 57.7023 -61.7479 178.0956 -120.0023 120.5475 0.391 -0.4748 -179.5739 173.1276 -2.8649 -20.1359 163.8716 1.5834 -177.355 -163.7633 17.2983 -47.161 73.1947 -166.0318 116.6843 -122.96 -2.1864 -172.0355 11.8447 3.0462 -173.0736 1.0371 -179.3295 -176.6779 2.9556 -0.1792 -179.2114 -179.8133 1.1545 0.2805 -179.8291 179.3492 -0.7603 0.0266 179.821 -179.8641 -0.0697 -2.0419 176.8641 174.007 -7.087 0.2502 179.1391 -178.6498 0.2391 63.5275 -116.6419 -56.4748 123.3557 -171.9389 7.8917 -178.5465 1.3803 1.6164 -178.4568 178.1105 -1.821 -2.0509 178.0176 -0.0212 179.9266 -179.9481 -0.0003 0.8916 -179.3514 -179.1773 0.5797 -1.2018 179.4598 178.8507 -0.4877 0.7763 -179.8857 -178.9795 0.3584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 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 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00379 0.00520 0.00753 0.00815 0.01294 0.01380 0.01442 0.01455 0.01546 0.01658 0.01719 0.01800 0.01805 0.01947 0.02152 0.02180 0.02231 0.02366 0.02447 0.02501 0.02680 0.02777 0.02882 0.02959 0.03092 0.03236 0.03485 0.04379 0.04468 0.04519 0.04593 0.04652 0.04770 0.05034 0.05265 0.05677 0.05940 0.06292 0.06565 0.07008 0.07333 0.09526 0.10301 0.10657 0.10794 0.11508 0.11580 0.11900 0.12128 0.13017 0.14010 0.14192 0.14967 0.15537 0.16396 0.16770 0.17047 0.17129 0.17465 0.18143 0.18472 0.18552 0.18732 0.18891 0.19053 0.19421 0.19588 0.20333 0.20498 0.21143 0.21359 0.21520 0.22190 0.22512 0.23245 0.23399 0.24035 0.24134 0.24872 0.25347 0.25747 0.26265 0.26988 0.28331 0.29085 0.29871 0.31087 0.32295 0.32986 0.33386 0.34057 0.34621 0.35244 0.35375 0.35521 0.35681 0.36242 0.37881 0.40578 0.40905 0.41362 0.42126 0.42266 0.43485 0.45265 0.45687 0.46753 0.47325 0.48426 0.48575 0.50325 0.51072 0.52788 0.55397 0.56873 0.59070 0.69649 1.21160 1.96837 -7.21829820e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 4.14587 3.95500 3.98445 2.94732 2.55909 2.55511 2.92373 2.51058 2.56156 2.55460 2.92012 2.51004 2.56073 2.55395 2.93381 2.51736 2.65855 3.50701 2.62048 3.50956 3.51002 2.65813 3.53166 2.61807 3.50980 3.51197 2.65645 3.50817 2.62163 3.50865 3.50861 2.26591 2.07493 2.07481 2.72516 2.71601 2.71530 2.58243 2.06986 2.70140 2.06738 2.68614 2.06832 2.58398 2.06830 2.06730 1.44437 1.55659 1.79294 1.54704 1.63414 1.91251 2.10943 2.25591 2.06017 2.35145 1.87134 1.92391 2.12165 2.23650 1.85387 1.90777 2.11526 2.25872 2.09378 2.31212 1.87684 1.93029 2.14725 2.20513 1.81443 2.23459 2.23416 1.89597 2.16517 2.22193 1.94538 2.17486 2.16294 1.80797 2.24109 2.23413 1.89364 2.17406 2.21548 1.92372 2.15583 2.20343 1.81797 2.23279 2.23243 1.89832 2.16344 2.22128 1.93291 1.90168 1.90299 1.91102 1.91608 1.89875 2.09669 1.91021 1.30787 1.96904 2.02261 2.07170 2.14133 2.06348 2.05649 2.11043 2.06056 2.11189 2.08104 2.09588 2.03850 2.11251 2.08779 2.08289 2.11312 2.06922 2.10026 2.09172 2.08909 2.10234 3.23731 3.09331 -0.85890 2.30881 -2.40756 0.76015 0.83122 -2.34695 -2.26210 0.84292 2.39071 -0.78745 -0.80031 1.51887 -2.74641 0.76042 3.07959 -1.18568 -3.10223 0.01994 0.14044 -3.02058 -0.01158 3.11522 3.01792 -0.13847 -1.21828 0.88473 2.95479 2.04640 -2.13378 -0.06371 3.09673 -0.07743 -0.02073 3.08829 -0.00352 3.09112 0.00066 -3.14024 -3.09006 0.05223 1.09132 -1.00612 -3.08952 -2.10630 2.07945 -0.00396 0.00507 -3.13005 3.09593 -0.01738 -0.09810 3.07178 0.01233 -3.11229 -3.07120 0.08738 -0.93966 1.17676 -3.01238 2.13786 -2.02891 0.06514 -3.09257 0.07010 0.01580 -3.10471 0.01352 -3.13210 -3.09416 0.04340 -0.00097 -3.12715 -3.13853 0.01847 -0.00462 3.13875 3.13056 -0.00926 0.00228 -3.14002 -3.14107 -0.00019 -0.00822 3.13359 3.11158 -0.02979 -0.00259 3.12130 3.13878 -0.02051 1.95426 -0.95903 -0.08018 -2.99348 -2.50987 0.86002 -2.96660 0.20133 -0.05244 3.11548 2.96822 -0.57270 0.04371 2.78598 0.03443 -3.10537 -3.13427 0.00912 -0.01802 3.08672 -2.77318 0.33157 -0.00676 -3.13833 3.13304 0.00147 -0.00136 3.13014 -3.10545 0.02604 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 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0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00008 -0.00010 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00009 0.00006 -0.00010 0.00005 -0.00002 0.00005 -0.00004 0.00003 0.00000 0.00007 0.00007 0.00007 -0.00003 0.00007 0.00008 -0.00002 0.00010 -0.00001 0.00015 0.00004 0.00001 -0.00000 -0.00004 -0.00005 -0.00013 -0.00014 -0.00012 -0.00007 -0.00008 -0.00006 -0.00014 -0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00000 0.00003 0.00007 0.00006 0.00009 0.00007 0.00006 0.00009 0.00000 -0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00000 0.00003 0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00006 -0.00007 -0.00010 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00006 -0.00002 -0.00009 0.00003 -0.00004 0.00001 0.00002 0.00008 0.00009 -0.00003 0.00012 -0.00010 0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00005 0.00003 -0.00008 -0.00010 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 -0.00000 0.00004 0.00002 4.14596 3.95496 3.98443 2.94731 2.55909 2.55511 2.92375 2.51059 2.56155 2.55460 2.92011 2.51004 2.56074 2.55395 2.93382 2.51736 2.65855 3.50703 2.62048 3.50957 3.51002 2.65813 3.53165 2.61807 3.50980 3.51197 2.65645 3.50817 2.62163 3.50865 3.50861 2.26591 2.07493 2.07481 2.72518 2.71600 2.71527 2.58244 2.06986 2.70138 2.06738 2.68613 2.06832 2.58399 2.06830 2.06730 1.44434 1.55661 1.79299 1.54706 1.63410 1.91250 2.10942 2.25591 2.06017 2.35144 1.87135 1.92391 2.12165 2.23650 1.85387 1.90776 2.11528 2.25871 2.09380 2.31210 1.87684 1.93029 2.14729 2.20509 1.81443 2.23459 2.23416 1.89598 2.16519 2.22191 1.94538 2.17483 2.16296 1.80797 2.24109 2.23413 1.89364 2.17405 2.21549 1.92372 2.15582 2.20343 1.81796 2.23280 2.23243 1.89833 2.16344 2.22128 1.93292 1.90169 1.90302 1.91101 1.91606 1.89874 2.09672 1.91020 1.30789 1.96903 2.02268 2.07160 2.14136 2.06345 2.05650 2.11042 2.06056 2.11190 2.08105 2.09587 2.03855 2.11250 2.08779 2.08289 2.11310 2.06924 2.10025 2.09173 2.08908 2.10233 3.23734 3.09333 -0.85899 2.30887 -2.40766 0.76020 0.83120 -2.34690 -2.26214 0.84295 2.39071 -0.78738 -0.80024 1.51894 -2.74643 0.76049 3.07967 -1.18570 -3.10213 0.01993 0.14059 -3.02054 -0.01156 3.11522 3.01788 -0.13852 -1.21841 0.88459 2.95467 2.04633 -2.13386 -0.06378 3.09660 -0.07757 -0.02072 3.08829 -0.00352 3.09112 0.00066 -3.14021 -3.09006 0.05226 1.09138 -1.00606 -3.08944 -2.10623 2.07951 -0.00387 0.00508 -3.13007 3.09599 -0.01737 -0.09807 3.07176 0.01232 -3.11225 -3.07118 0.08744 -0.93966 1.17676 -3.01242 2.13783 -2.02893 0.06507 -3.09264 0.07001 0.01579 -3.10475 0.01353 -3.13208 -3.09416 0.04342 -0.00098 -3.12714 -3.13856 0.01846 -0.00462 3.13873 3.13058 -0.00926 0.00228 -3.14005 -3.14106 -0.00021 -0.00821 3.13358 3.11162 -0.02978 -0.00260 3.12126 3.13880 -0.02053 1.95428 -0.95909 -0.08020 -2.99357 -2.50984 0.85998 -2.96658 0.20135 -0.05236 3.11558 2.96819 -0.57258 0.04361 2.78603 0.03442 -3.10537 -3.13429 0.00910 -0.01797 3.08676 -2.77326 0.33147 -0.00681 -3.13835 3.13299 0.00144 -0.00133 3.13014 -3.10541 0.02606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000439 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.799354e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 31 31 32 32 33 33 34 34 36 36 38 3 7 28 42 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 35 36 37 38 39 38 40 41 2.1939 2.0929 2.1085 1.5597 1.3542 1.3521 1.5472 1.3285 1.3555 1.3518 1.5453 1.3283 1.3551 1.3515 1.5525 1.3321 1.4068 1.8558 1.3867 1.8572 1.8574 1.4066 1.8689 1.3854 1.8573 1.8585 1.4057 1.8564 1.3873 1.8567 1.8567 1.1991 1.098 1.0979 1.4421 1.4372 1.4369 1.3666 1.0953 1.4295 1.094 1.4214 1.0945 1.3674 1.0945 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 7 7 28 3 3 10 1 1 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 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 2 2 2 3 3 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 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 7 42 28 42 42 10 17 17 2 8 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 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 82.7563 89.1861 102.7281 88.6391 93.6292 109.5785 120.8613 129.2541 118.0391 134.7279 107.2202 110.2319 121.5616 128.1423 106.2188 109.307 121.1956 129.415 119.9645 132.4746 107.5352 110.5974 123.0283 126.3447 103.9589 128.0325 128.0081 108.6312 124.0552 127.3074 111.4618 124.61 123.9271 103.5889 128.4049 128.006 108.4978 124.5647 126.9375 110.2209 123.5198 126.247 104.1618 127.9295 127.9088 108.7659 123.9562 127.2698 110.7478 108.9583 109.0334 109.4934 109.7832 108.7904 120.1316 109.4468 74.9356 112.8179 115.887 118.6998 122.6891 118.2289 117.8281 120.9187 118.0612 121.0026 119.2347 120.0853 116.7974 121.0377 119.6214 119.3408 121.0727 118.5577 120.3358 119.8464 119.696 120.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 3 1 28 7 -1 185.4844 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 42 42 3 3 28 28 42 42 7 7 7 42 42 42 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 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 29 29 30 30 28 28 33 33 28 28 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 3 3 3 3 7 7 7 7 7 7 28 28 28 28 28 28 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 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 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 2 8 2 8 6 14 6 14 6 14 29 30 31 29 30 31 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 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 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -49.2115 132.2849 -137.943 43.5534 47.6251 -134.4702 -129.6087 48.2959 136.9775 -45.1178 -45.8543 87.0247 -157.3575 43.5687 176.4476 -67.9345 -177.7446 1.1424 8.0466 -173.0663 -0.6632 178.489 172.9143 -7.9335 -69.8021 50.6911 169.2972 117.2501 -122.2566 -3.6506 177.4297 -4.4366 -1.1876 176.9461 -0.2015 177.1083 0.0379 -179.9224 -177.0474 2.9923 62.5279 -57.6464 -177.0167 -120.6822 119.1435 -0.2267 0.2906 -179.3389 177.3837 -0.9957 -5.6209 175.9998 0.7062 -178.3208 -175.9667 5.0062 -53.8386 67.4232 -172.5968 122.4902 -116.248 3.732 -177.1911 4.0167 0.9053 -177.8869 0.7748 -179.4559 -177.2825 2.4868 -0.0554 -179.1723 -179.8248 1.0583 -0.2645 179.837 179.3681 -0.5304 0.1309 -179.91 -179.97 -0.0109 -0.4709 179.5416 178.2805 -1.707 -0.1487 178.8372 179.8388 -1.1753 111.9711 -54.9483 -4.5941 -171.5135 -143.8049 49.2756 -169.9735 11.5352 -3.0045 178.5041 170.0663 -32.813 2.5044 159.625 1.9726 -177.9244 -179.5806 0.5224 -1.0325 176.8563 -158.8914 18.9974 -0.3874 -179.8133 179.5099 0.084 -0.0777 179.3437 -177.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,38,34,36,32,33,31;1;42/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;/rA:42nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHC3C3C3C3HC3HC3HHHH/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;s28;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s1;/rC:17.3465,3.3872,12.3946;17.5349,2.3269,15.279;18.0365,3.3468,14.5385;15.3128,1.796,14.1831;15.2816,2.8292,13.3146;17.4444,.6358,13.4077;18.019,1.4651,12.4986;18.8669,4.0273,15.3165;18.8993,3.4761,16.6114;18.0358,2.3935,16.5341;14.004,3.1543,13.1521;13.1697,2.3182,13.9156;14.0578,1.4655,14.5571;18.8906,.7482,11.7865;18.8421,-.5981,12.1874;17.9149,-.6165,13.2183;16.6675,1.2113,14.63;16.4896,.3312,15.4256;11.3174,2.3475,14.0409;19.8785,4.055,18.0801;19.7837,-2.0277,11.4715;17.5818,1.2157,17.8979;19.8716,5.4632,14.7003;17.3459,-2.0882,14.1942;20.0622,1.466,10.5424;13.6527,.0929,15.7406;13.4385,4.5286,12.0275;16.6538,3.1678,10.4007;17.0643,2.2111,10.0213;15.5539,3.0567,10.3987;17.0434,4.2567,9.4502;18.3864,4.51,9.1197;16.0743,5.0703,8.8454;18.7423,5.5434,8.2583;19.172,3.8812,9.5502;16.4239,6.1128,7.9886;15.0167,4.8776,9.0564;17.7624,6.3613,7.6957;19.7984,5.7119,8.0245;15.6399,6.7336,7.5432;18.0414,7.1796,7.0252;18.7451,3.7745,11.7943;/R:/0/N:38,34,36,32,33,28,31,12,9,15,11,13,10,16,8,14,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7/E:(2,3)(4,5)(9,10)(13,14)(15,16)(19,20)(23,24)(25,26)(30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,27.4,28.2 0.000000 3.078887 0.000000 2.252613 1.356429 0.000000 3.141148 2.533927 3.154322 0.000000 2.328474 3.031257 3.058625 1.350106 0.000000 2.933634 2.523849 2.996443 2.547746 3.081813 0.000000 2.038983 2.950882 2.775295 3.204805 3.165493 1.358117 0.000000 3.355470 2.160338 1.325927 4.346904 4.277582 4.143626 3.901861 0.000000 4.494534 2.226546 2.249008 4.645729 4.937127 4.521913 4.661986 1.407724 0.000000 4.312564 1.352998 2.211553 3.646778 4.259150 3.635068 4.140970 2.200616 1.386953 0.000000 3.435204 4.204282 4.268534 2.149679 1.328312 4.271407 4.404677 5.394011 6.002926 5.317178 0.000000 4.571871 4.573193 5.013126 2.221966 2.254403 4.621863 5.123648 6.110821 6.437140 5.526384 1.406432 0.000000 4.380022 3.654197 4.401004 1.350530 2.213796 3.671266 4.464118 5.501536 5.630500 4.538020 2.197513 1.388327 0.000000 3.117360 4.065456 3.880163 4.431994 4.437447 2.175489 1.334425 4.818091 5.542663 5.096853 5.615467 6.302948 5.616641 0.000000 4.261707 4.452279 4.662508 4.708593 5.068997 2.228323 2.243021 5.584505 6.014513 5.338013 6.198314 6.608200 5.723942 1.405611 0.000000 4.126812 3.613092 4.179093 3.677229 4.337809 1.351075 2.204902 5.183958 5.406576 4.479883 5.433136 5.622829 4.583053 2.205546 1.386637 0.000000 3.192555 1.555037 2.538195 1.541705 2.503706 1.558427 2.536486 3.638485 3.746478 2.625908 3.613032 3.737702 2.623041 3.638990 3.737559 2.624840 0.000000 4.388620 2.257652 3.503292 2.252575 3.486437 2.252999 3.491685 4.396001 4.135603 2.805827 4.395110 4.153305 2.820331 4.379707 4.109006 2.793171 1.199653 0.000000 6.335739 6.339605 6.811159 4.035767 4.058847 6.393039 6.933197 7.838636 8.084957 7.166191 2.942562 1.856753 2.924781 8.061888 8.290589 7.279398 5.501059 5.721377 0.000000 6.259616 4.040438 4.054348 6.413746 6.733827 6.280724 6.427976 2.943090 1.857727 2.923426 7.720588 8.085057 7.279938 7.177801 7.579598 7.022512 5.504593 5.691937 9.618901 0.000000 6.009358 6.206204 6.429950 6.477834 6.874274 4.039242 4.045798 7.231036 7.582386 6.944998 7.942458 8.282854 7.383014 2.933007 1.855462 2.921495 5.493450 5.661310 9.870285 8.982362 0.000000 5.920867 2.845236 4.004127 4.391422 5.375897 4.529502 5.422656 4.027414 2.915488 1.858252 6.251528 6.044887 4.862239 6.267417 6.122744 5.036484 3.393356 2.843854 7.443081 3.656451 7.527721 0.000000 4.000305 3.953622 2.805917 5.873564 5.470476 5.555733 4.925901 1.857612 2.923372 4.019436 6.492829 7.444587 7.057014 5.628830 6.641863 6.556456 5.324417 6.188782 9.127763 3.661448 8.157624 5.788638 0.000000 5.763560 4.550433 5.489516 4.384167 5.405222 2.836982 3.994268 6.401057 6.262439 5.102729 6.303889 6.077453 4.855139 4.028496 2.913133 1.855346 3.396673 2.846668 7.486142 7.697711 3.655067 4.968842 7.978713 0.000000 3.807412 5.437267 4.859006 5.993401 5.691941 3.968949 2.828680 5.548064 6.498111 6.392773 6.809053 7.720869 7.222912 1.853531 2.907790 4.013462 5.319524 6.156035 9.459853 7.972083 3.625833 7.766457 5.770812 5.774648 0.000000 5.974286 4.502829 5.590161 2.842889 4.003229 4.484805 5.608723 6.545830 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2.246145 5.766619 6.246498 5.534765 5.953484 6.359833 5.555900 1.405735 0.000000 4.200201 3.655088 4.202718 3.622215 4.256583 1.351492 2.207667 5.250306 5.502820 4.568119 5.287807 5.468982 4.478036 2.203401 1.387306 0.000000 3.244631 1.547169 2.525300 1.545259 2.533373 1.552508 2.534931 3.630118 3.739272 2.620937 3.625251 3.732508 2.606837 3.646815 3.749037 2.627022 0.000000 4.439792 2.245330 3.486790 2.253851 3.505529 2.246617 3.494960 4.382916 4.123890 2.795969 4.387953 4.124231 2.786777 4.399474 4.132861 2.799223 1.199067 0.000000 6.483953 6.393697 6.914172 4.035702 4.065129 6.324586 6.802030 7.950495 8.162438 7.205768 2.945172 1.857304 2.921948 7.779526 7.986347 7.090748 5.489129 5.677838 0.000000 6.179226 4.038272 4.054101 6.407162 6.827286 6.306283 6.567095 2.940720 1.857182 2.922965 7.850266 8.148989 7.260862 7.492718 7.869778 7.145279 5.498620 5.682410 9.694246 0.000000 6.061261 6.331642 6.542420 6.363688 6.694751 4.038700 4.051349 7.452374 7.869890 7.180860 7.640944 7.972056 7.181156 2.938050 1.856698 2.921837 5.506645 5.689223 9.468737 9.363018 0.000000 5.915418 2.844462 4.002701 4.375538 5.427249 4.557014 5.516819 4.026585 2.914645 1.857422 6.297151 6.036414 4.807547 6.472593 6.331499 5.140360 3.393621 2.843065 7.419748 3.656198 7.790268 0.000000 3.885876 3.953043 2.810132 5.887920 5.586113 5.563640 5.035853 1.855830 2.918550 4.017043 6.669824 7.562556 7.084743 5.873836 6.837165 6.625763 5.317828 6.176160 9.274353 3.651616 8.406555 5.784371 0.000000 5.848693 4.535119 5.462864 4.373574 5.373725 2.841997 3.998855 6.388185 6.260852 5.103051 6.212019 5.972899 4.796015 4.027679 2.914017 1.856677 3.393521 2.835732 7.340497 7.707287 3.652565 4.987889 7.968822 0.000000 3.772122 5.637030 5.077160 5.839242 5.447304 3.963623 2.819981 5.928313 6.930330 6.726104 6.454270 7.384934 6.998611 1.856445 2.916934 4.019769 5.340826 6.200507 9.052862 8.514259 3.645099 8.090569 6.224804 5.784283 0.000000 6.062211 4.448163 5.557990 2.851659 4.014759 4.466650 5.555125 6.488543 6.208827 4.912408 4.020228 2.909946 1.858452 6.488573 6.220740 4.941237 3.376070 2.814129 3.645938 7.622083 7.632560 4.470921 8.236018 4.532111 8.219956 0.000000 4.301021 5.841347 5.613643 3.965804 2.841980 5.728139 5.439809 6.646754 7.448537 6.958853 1.868875 2.899265 4.012000 6.385897 7.189104 6.782327 5.355335 6.217501 3.604780 9.108514 8.789681 8.018900 7.369458 7.884992 7.037385 5.769605 0.000000 2.108480 5.088165 4.296240 4.427737 3.282214 4.375741 3.281833 5.303537 6.517411 6.353638 3.845462 5.167322 5.409678 3.802272 5.062797 5.304154 4.889257 6.043132 6.657208 8.234829 6.525756 7.898484 5.544084 7.011831 3.709721 7.159115 3.719213 0.000000 2.824117 5.769176 4.981174 5.198844 4.175004 4.693774 3.479685 5.962847 7.193071 7.038148 4.760023 6.014205 6.194673 3.599959 4.877413 5.398039 5.495322 6.608065 7.475570 8.895981 6.105046 8.574539 6.099143 7.164880 3.046111 7.867567 4.618102 1.098007 0.000000 2.681906 5.340625 4.754437 4.141808 2.916678 4.553137 3.692569 5.861204 6.966868 6.641195 3.132316 4.440134 4.899661 4.290426 5.382492 5.473833 4.916114 6.006130 5.771587 8.730961 6.849311 8.040072 6.302822 7.032561 4.448746 6.689957 2.795547 1.097940 1.829241 0.000000 2.223683 5.166540 4.110553 4.976965 3.791950 5.111917 4.021349 4.829273 6.151645 6.274431 4.377944 5.757863 6.012469 4.693242 6.026686 6.190713 5.378467 6.575552 7.247549 7.708380 7.561045 7.970962 4.678411 7.906685 4.496225 7.786726 4.095102 1.442091 2.160529 2.192212 0.000000 3.200208 6.045107 4.832505 6.256393 5.152688 6.033656 4.815525 5.280991 6.679296 7.034046 5.809825 7.182079 7.367677 5.251844 6.651309 7.014633 6.442922 7.636488 8.682682 8.056937 8.025228 8.825056 4.639362 8.809484 4.604185 9.098240 5.465952 2.526678 2.708226 3.436425 1.437250 0.000000 2.294346 4.611011 3.587735 4.497885 3.335859 5.186821 4.366930 4.184515 5.415586 5.586631 3.849151 5.171972 5.450794 5.341642 6.565970 6.434010 5.027990 6.189474 6.630959 6.901683 8.265312 7.253016 4.150002 7.993523 5.539937 7.207656 3.671120 2.470715 3.437741 2.820710 1.436875 2.461383 0.000000 3.965143 6.417187 5.107640 6.968295 5.915511 6.866215 5.728224 5.225018 6.609019 7.207547 6.578547 7.924318 8.084575 6.264130 7.645489 7.920097 7.090724 8.264127 9.410724 7.740391 9.061817 9.045613 4.170873 9.673663 5.677546 9.778698 6.228481 3.763781 4.063002 4.604021 2.439582 1.366563 2.812629 0.000000 3.763551 6.689107 5.523144 6.838309 5.765314 6.315930 5.008126 6.030636 7.423356 7.727121 6.429574 7.792388 7.961003 5.167518 6.565295 7.134464 6.955224 8.131501 9.286222 8.822798 7.739926 9.496342 5.398238 8.974751 4.161441 9.671214 6.061578 2.751131 2.475865 3.700789 2.178650 1.095321 3.447615 2.146901 0.000000 3.323184 5.130265 3.982250 5.512660 4.496968 6.182989 5.397723 4.124316 5.342754 5.834848 5.013008 6.240116 6.459702 6.373123 7.608584 7.455384 5.889063 7.002651 7.639396 6.528194 9.307779 7.556266 3.593134 8.985536 6.478212 8.118843 4.810647 3.772154 4.615294 4.224029 2.472748 2.806614 1.429521 2.413477 3.901922 0.000000 2.635764 4.572061 3.811436 3.962580 2.733715 5.156551 4.547933 4.549874 5.610361 5.576570 2.955523 4.260665 4.714838 5.626433 6.727628 6.431027 4.794014 5.894316 5.610431 7.150321 8.473423 7.078016 4.854064 7.846798 6.067444 6.507378 2.703470 2.757489 3.837064 2.676045 2.199425 3.438458 1.094008 3.864058 4.344709 2.156506 0.000000 4.022794 6.004256 4.725369 6.649452 5.646096 6.938193 5.990429 4.669857 5.962890 6.645942 6.246492 7.517637 7.688492 6.774995 8.089158 8.125988 6.847728 7.979601 8.949265 6.972170 9.666672 8.446421 3.609384 9.759740 6.542247 9.338247 5.958165 4.267387 4.863223 4.933772 2.838304 2.427159 2.435367 1.421444 3.427332 1.367384 3.371654 0.000000 4.912549 7.299153 5.963454 7.995417 6.972000 7.709188 6.524021 5.951864 7.319768 8.022167 7.659167 9.007626 9.141790 6.917018 8.300338 8.687945 8.023662 9.184340 10.498121 8.305851 9.592525 9.876307 4.664302 10.469305 6.105824 10.815558 7.275054 4.652536 4.764641 5.539529 3.431017 2.131666 3.907054 1.094506 2.471763 3.397133 4.954149 2.177871 0.000000 3.965252 5.180095 4.171921 5.599777 4.698196 6.589662 5.991708 4.156715 5.181566 5.708598 5.100502 6.186547 6.417395 7.083053 8.230170 7.911888 6.040770 7.066599 7.477244 6.210054 9.993744 7.321927 3.747647 9.303121 7.382732 7.984777 4.965524 4.642008 5.569001 4.940957 3.456845 3.900790 2.176547 3.412398 4.996089 1.094498 2.466820 2.139959 4.307126 0.000000 4.992842 6.651536 5.380016 7.500497 6.565023 7.820102 6.924345 5.076020 6.268587 7.117852 7.150801 8.369355 8.517194 7.716208 9.008190 9.014559 7.641783 8.728955 9.759655 7.008786 10.578802 8.893488 3.753256 10.607187 7.473291 10.105435 6.862362 5.360767 5.936590 6.015654 3.932014 3.408473 3.430969 2.181278 4.319628 2.140772 4.273005 1.093968 2.499710 2.474791 0.000000 1.559653 3.809903 2.673669 4.634864 4.001512 3.735401 2.580250 3.292554 4.597024 4.798021 5.137683 6.261562 5.949080 3.157339 4.460493 4.690702 4.278189 5.400390 8.042725 6.144906 5.994806 6.549195 3.305577 6.451974 3.180107 7.407518 5.691843 2.700837 2.965019 3.651081 2.468010 2.680233 2.946235 3.310508 3.055924 3.540851 3.711212 3.701650 4.024897 4.362940 4.584693 0.000000 0.0380489 0.0354846 0.0348431 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= 687 687 687 687 687 MxSgAt= 42 MxSgA2= 42. 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= 694 688 691 691 694 MxSgAt= 42 MxSgA2= 42. 1 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12664 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= 690000000 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 1.08D-13 1.00D-09 XBig12= 1.40D-01 1.26D-01. AX will form 80 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.08D-13 1.00D-09 XBig12= 4.99D-02 4.08D-02. 123 vectors produced by pass 2 Test12= 1.08D-13 1.00D-09 XBig12= 7.95D-04 5.79D-03. 123 vectors produced by pass 3 Test12= 1.08D-13 1.00D-09 XBig12= 1.36D-05 4.61D-04. 123 vectors produced by pass 4 Test12= 1.08D-13 1.00D-09 XBig12= 1.45D-07 4.11D-05. 123 vectors produced by pass 5 Test12= 1.08D-13 1.00D-09 XBig12= 7.60D-10 3.45D-06. 108 vectors produced by pass 6 Test12= 1.08D-13 1.00D-09 XBig12= 2.64D-12 2.10D-07. 42 vectors produced by pass 7 Test12= 1.08D-13 1.00D-09 XBig12= 7.47D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 888 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 619.819 31.971 637.661 -36.166 -145.726 637.106 1.85881582e-02 -6.55329155e-01 6.01912507e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 6 6 6 1 6 1 6 1 1 1 1 0.005096604 -0.016563899 -0.008728404 0.000307561 -0.000145499 -0.000351045 -0.000039921 0.000734281 0.000581669 0.001058175 -0.000992066 0.000665296 -0.001251769 -0.001357558 -0.002510556 -0.001266102 0.001013373 0.000221997 -0.008402219 0.014197903 -0.000180653 -0.000598131 -0.001171158 0.001003927 0.000446295 0.000228271 0.000069239 0.000024448 -0.000115082 0.000276838 0.000709951 -0.000913598 -0.001969942 0.000433936 -0.000152843 0.000547926 -0.000643916 0.000701628 0.000355691 0.002065151 0.001008759 -0.003115168 -0.000397644 0.000244930 -0.000046838 0.000039455 -0.000129089 0.000482477 -0.002164576 0.001777870 0.001674901 0.000248145 -0.000128074 -0.000232496 0.000017580 -0.000007191 0.000027737 -0.000092167 -0.000022993 -0.000114219 0.000489830 0.000118516 0.000631012 0.000074695 0.000126626 -0.000164144 -0.001056096 0.001922263 -0.000044809 0.000408626 0.000486052 0.000026333 -0.000691655 -0.002734128 -0.001024835 0.000024871 -0.000057188 0.000005351 -0.000064622 0.000934077 0.000663816 0.007417093 -0.001124870 0.001683145 -0.000348273 -0.000834085 0.001564565 -0.000056613 -0.000302103 0.001833165 -0.000524478 0.001375119 0.003081879 0.001884034 0.001864595 -0.001286077 -0.001146285 0.002093374 0.002098786 -0.000651790 -0.001193961 0.000360951 -0.001068983 0.001096976 0.000477567 -0.000022885 -0.000274974 -0.000530419 -0.000620637 0.000102462 0.000627088 -0.000561772 -0.000175337 -0.000577082 -0.000116889 0.000088037 0.000055157 0.000051556 -0.000100359 -0.000037769 -0.000076761 0.000074199 0.000057018 0.001066175 -0.001693258 0.001840925 0.016563899 0.002562318 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -24235.3046017185 -24235.3046024782 -0.000000759657 -24235.3046024881 -0.000000009932 -24235.3046024935 -0.000000005410 -24235.3046024950 -0.000000001499 -24235.3046024960 -0.000000000939 -24235.3046024958 0.000000000175 -24235.3046025 7 2.413411390559e+04 -8.077708752401e+04 2.093404434162e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354306248 LenY= 3353754942 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) PT241546.100S 2022-06-13T20:15:17.000 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 32 33 34 36 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 C C C 0.488658 -0.081339 -0.178142 -0.064721 -0.193337 -0.069628 -0.206548 0.038736 -0.137767 0.057821 0.025880 -0.136188 0.060668 0.052898 -0.132689 0.060662 0.052232 0.049487 0.048633 0.066047 0.057811 0.050967 0.075072 0.080838 0.058042 0.042513 -0.068558 0.008584 -0.041933 -0.055366 0.002320 0.001632 -0.013285 -0.00000 -483.17187 -483.17068 -483.16970 -483.16951 -62.81982 -62.81800 -62.81703 -62.81494 -62.81484 -62.81098 -62.80970 -62.80883 -62.80864 -56.54404 -56.54221 -56.54124 -56.53965 -56.53945 -56.53912 -56.53895 -56.53783 -56.53764 -56.53687 -56.53667 -56.53521 -56.53480 -56.53472 -56.53461 -56.53457 -56.53387 -56.53303 -56.53284 -56.53074 -56.53068 -56.52958 -56.52937 -56.52859 -56.52853 -56.52840 -56.52835 -14.48845 -14.48785 -14.48389 -14.48223 -14.47545 -14.46494 -10.35547 -10.35250 -10.35113 -10.35026 -10.34542 -10.34532 -10.31667 -10.31332 -10.31207 -10.28883 -10.26630 -10.26254 -10.26232 -10.25805 -10.25471 -10.24432 -8.87905 -8.87724 -8.87627 -8.87412 -8.87403 -8.87019 -8.86887 -8.86803 -8.86785 -6.85618 -6.66435 -6.66249 -6.66151 -6.65926 -6.65890 -6.65544 -6.65396 -6.65324 -6.65304 -6.64817 -6.64752 -6.64638 -6.64574 -6.64543 -6.64476 -6.64333 -6.64330 -6.64281 -6.64267 -6.63909 -6.63892 -6.63814 -6.63742 -6.63696 -6.63679 -6.63679 -6.63663 -3.68305 -2.72239 -2.72054 -2.71956 -2.71781 -2.71735 -2.71733 -2.71701 -2.71598 -2.71550 -2.71501 -2.71451 -2.71348 -2.71282 -2.71255 -2.71233 -2.71219 -2.71206 -2.71128 -2.71108 -2.70873 -2.70861 -2.70758 -2.70704 -2.70655 -2.70644 -2.70636 -2.70626 -2.70432 -2.70432 -2.70255 -2.70255 -2.70158 -2.70158 -2.69966 -2.69965 -2.69952 -2.69951 -2.69548 -2.69548 -2.69432 -2.69431 -2.69337 -2.69337 -2.69321 -2.69320 -2.04228 -2.02795 -2.02168 -1.10642 -1.09462 -1.09010 -0.89956 -0.89204 -0.88878 -0.88691 -0.88051 -0.87896 -0.87563 -0.83528 -0.83256 -0.83226 -0.81168 -0.80015 -0.79758 -0.79353 -0.78519 -0.77256 -0.77047 -0.75897 -0.68398 -0.64798 -0.63559 -0.62498 -0.62363 -0.62064 -0.60751 -0.60424 -0.59132 -0.58326 -0.55499 -0.55286 -0.52283 -0.51708 -0.51134 -0.49921 -0.49392 -0.48749 -0.47568 -0.45937 -0.45658 -0.45485 -0.44777 -0.44430 -0.44295 -0.44168 -0.44013 -0.43729 -0.43600 -0.43466 -0.42175 -0.41402 -0.41044 -0.39720 -0.38842 -0.38275 -0.38036 -0.37690 -0.37565 -0.37371 -0.36645 -0.36564 -0.35636 -0.34415 -0.33691 -0.33465 -0.33342 -0.33274 -0.33011 -0.32679 -0.32567 -0.32443 -0.32052 -0.31856 -0.31311 -0.30945 -0.30773 -0.29873 -0.29316 -0.28715 -0.27798 -0.27586 -0.27223 -0.27034 -0.26347 -0.23925 -0.23751 -0.22737 -0.04896 -0.03751 -0.03100 -0.02593 -0.02362 -0.01917 -0.00949 -0.00264 0.01212 0.01542 0.01640 0.01914 0.02183 0.02415 0.02898 0.03120 0.03315 0.03480 0.03930 0.06807 0.08424 0.09366 0.10721 0.11427 0.11961 0.12345 0.12679 0.13260 0.14028 0.14134 0.15410 0.15873 0.16983 0.17711 0.18348 0.18464 0.18945 0.19034 0.19735 0.19981 0.21006 0.21831 0.23639 0.24306 0.25597 0.26207 0.26456 0.26674 0.26926 0.28018 0.28594 0.29446 0.30032 0.30230 0.30862 0.31566 0.32122 0.32598 0.33095 0.33547 0.34370 0.34913 0.36084 0.36873 0.37452 0.37944 0.38283 0.38791 0.39762 0.40543 0.41054 0.41596 0.42219 0.42494 0.43024 0.43407 0.43832 0.44062 0.44551 0.44773 0.44924 0.45347 0.45682 0.46306 0.46366 0.46574 0.47043 0.47631 0.47666 0.48188 0.48479 0.49013 0.49417 0.49515 0.49712 0.49823 0.49884 0.50069 0.50413 0.50590 0.50715 0.50845 0.50924 0.51233 0.51302 0.51391 0.51514 0.51662 0.51695 0.52085 0.52295 0.52928 0.52961 0.53172 0.53332 0.53692 0.54177 0.54466 0.54620 0.55251 0.55565 0.55782 0.56341 0.56911 0.57169 0.57589 0.57883 0.58267 0.58527 0.58756 0.59113 0.59533 0.60101 0.60686 0.60852 0.61381 0.61609 0.61878 0.62235 0.62559 0.62741 0.62837 0.63022 0.63069 0.63567 0.63825 0.64013 0.64751 0.65005 0.65329 0.65784 0.65853 0.66111 0.67221 0.67362 0.67834 0.68286 0.69124 0.69583 0.70006 0.70665 0.70955 0.71604 0.72144 0.72633 0.73266 0.74308 0.74633 0.74904 0.75524 0.75692 0.76718 0.76802 0.77371 0.77512 0.77889 0.78416 0.78833 0.78899 0.79834 0.81044 0.82243 0.82606 0.82884 0.83752 0.84442 0.84984 0.85862 0.86216 0.87421 0.87901 0.88141 0.88851 0.89369 0.89616 0.90137 0.90325 0.91949 0.92616 0.92986 0.94078 0.94863 0.95674 0.96649 0.97707 0.99035 1.00207 1.00325 1.01284 1.01874 1.02501 1.02944 1.03366 1.04018 1.05074 1.05897 1.06200 1.07025 1.07832 1.08257 1.08994 1.09198 1.10375 1.10739 1.12409 1.13293 1.15096 1.16774 1.18628 1.19485 1.19790 1.19949 1.21362 1.22055 1.23591 1.24032 1.24705 1.25932 1.27416 1.29247 1.29452 1.31707 1.32111 1.32983 1.33619 1.35165 1.35295 1.36519 1.38562 1.39381 1.39969 1.43043 1.43993 1.46001 1.46093 1.46738 1.46978 1.47743 1.47830 1.48438 1.49898 1.51218 1.51828 1.53270 1.54225 1.54707 1.56576 1.58466 1.58731 1.59561 1.61721 1.62012 1.63147 1.63909 1.65909 1.66213 1.67236 1.68857 1.69135 1.71360 1.72692 1.73632 1.73712 1.75034 1.75792 1.76109 1.77557 1.77874 1.79992 1.80105 1.80480 1.81194 1.82179 1.83295 1.84161 1.84614 1.84986 1.86572 1.88303 1.89449 1.90735 1.91944 1.92229 1.93910 1.94367 1.95063 1.95450 1.97376 1.98543 1.99708 2.01026 2.02312 2.04135 2.04806 2.04948 2.05542 2.07687 2.08930 2.09449 2.10817 2.11496 2.12753 2.14112 2.14487 2.15768 2.16891 2.17632 2.19176 2.19414 2.19945 2.20473 2.21117 2.22079 2.22132 2.22776 2.23868 2.25167 2.26942 2.27428 2.29757 2.30872 2.31793 2.32710 2.34126 2.36178 2.37843 2.39794 2.42550 2.44250 2.46549 2.48116 2.50677 2.51047 2.51697 2.51832 2.54944 2.55241 2.56588 2.59662 2.60071 2.60802 2.61849 2.65315 2.66515 2.68853 2.69646 2.70051 2.70846 2.71146 2.73091 2.75863 2.76248 2.77868 2.78656 2.80558 2.82085 2.84054 2.85030 2.85704 2.86859 2.88141 2.89282 2.91508 2.93067 2.96046 2.97889 2.99557 3.00130 3.01251 3.02693 3.12467 3.12962 3.20044 3.23261 3.40594 3.43118 3.43917 3.45452 3.46102 3.46182 3.46387 3.46508 3.46557 3.47552 3.47642 3.47815 3.47950 3.48624 3.48742 3.48938 3.49032 3.49630 3.49701 3.49841 3.49931 3.50262 3.50519 3.51471 3.51798 3.52838 3.53163 3.53403 3.56662 3.56767 3.57097 3.63456 3.63620 3.64069 3.66197 3.66478 3.66882 3.72789 3.73064 3.74517 3.80402 3.80593 3.80742 3.88631 3.89318 3.89859 3.90483 3.90651 3.91042 57.34915 359.30845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 C C C H C H C H H H H 0.230276 -0.072763 -0.184408 -0.086359 -0.161150 -0.071918 -0.200338 0.046654 -0.136486 0.054216 0.015605 -0.128105 0.058438 0.061100 -0.136880 0.055992 0.183125 -0.091174 0.045294 0.046810 0.052456 0.056487 0.053118 0.061510 0.059894 0.055058 0.028749 -0.014843 0.043052 0.064341 -0.159746 0.044051 -0.060210 -0.008944 0.024359 0.058316 0.052860 -0.038204 0.032124 0.033384 0.026185 0.008073 -0.00000 1.38461223e-01 2.88139685e-01 -1.91127329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3519 0.7324 -0.4858 0.9467 -302.4278 -301.3951 -313.0746 15.9414 -10.7003 -0.2920 3.2047 4.2374 -7.4421 15.9414 -10.7003 -0.2920 -15730.6864 -2071.0848 -12034.3639 -5071.5806 -385.1250 -4360.8283 -5419.7067 -834.5684 -3995.0335 23.6160 -549659.2092 -20497.5798 -322946.7859 -30161.6876 -215393.0843 -35189.8298 -27051.0727 -206373.6190 -30638.0540 -90689.0278 -151806.1751 -58171.9224 -8442.7551 -67305.5083 -13971.4251 0 -24235.3046025 4.544E-9 7.042E-6 2.3825961,3.150428,-5.533024,11.8520738,-7.9554027,-0.2170963 Unknown 0.1384612 0.2881397 -0.1911273 0.000007224 -0.000002882 -0.000005482 -0.000007213 0.000003992 -0.000001392 0.000000381 -0.000003810 0.000008216 -0.000006299 0.000005722 -0.000003634 -0.000008784 0.000002317 -0.000000620 -0.000010788 -0.000003880 0.000007176 -0.000005996 0.000000065 0.000001876 0.000001165 -0.000004075 0.000001980 -0.000000461 -0.000001711 0.000001132 -0.000003241 0.000000033 0.000000121 -0.000003849 0.000008129 -0.000006291 -0.000003422 0.000010477 -0.000004471 -0.000007688 0.000008295 -0.000004990 -0.000006028 -0.000005567 0.000005648 -0.000009451 -0.000003420 0.000004231 -0.000009286 0.000000858 0.000002218 -0.000007157 0.000000793 0.000001454 -0.000013308 0.000001565 0.000000007 -0.000004939 0.000016148 -0.000008610 -0.000000103 -0.000003229 0.000002175 -0.000014621 -0.000006427 0.000008274 -0.000006723 0.000004417 0.000001319 0.000010747 -0.000001628 0.000003949 -0.000017075 0.000001005 0.000003501 -0.000004422 -0.000005425 0.000003592 -0.000009230 0.000011960 -0.000003005 0.000004519 0.000006955 -0.000004355 0.000009667 0.000000428 -0.000008061 0.000001011 -0.000007359 0.000002742 0.000002170 0.000005956 -0.000003796 0.000003971 0.000007775 0.000021092 0.000008478 -0.000005226 -0.000000267 0.000009890 0.000006809 -0.000015867 0.000013408 -0.000002764 -0.000000097 0.000009017 -0.000009512 -0.000001299 0.000006303 -0.000007673 0.000000630 0.000006901 -0.000000634 -0.000002238 0.000018138 -0.000006811 -0.000003406 0.000014494 -0.000008624 0.000001208 0.000011462 0.000001373 -0.000004283 0.000016117 -0.000005211 -0.000001343 0.000005020 -0.000009204 0.000000963 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,38,34,36,32,33,31;1;42/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;/rA:42nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHCC3CC3HC3HC3HHHH/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;s1s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s1;/rC:17.3897,2.9548,11.5637;17.5168,2.8679,14.6323;18.0003,3.5689,13.5794;15.3331,1.8662,13.7935;15.216,2.4342,12.5683;17.5158,.6297,13.4682;17.9481,1.0613,12.2586;18.7628,4.5399,14.0702;18.7671,4.5028,15.4766;17.9591,3.4189,15.7851;13.9144,2.4969,12.3113;13.1543,1.9739,13.3731;14.1106,1.5821,14.2958;18.6715,.082,11.7181;18.7033,-1.0299,12.5776;17.9528,-.6325,13.6746;16.7146,1.5627,14.4157;16.5722,1.0115,15.471;11.3074,1.8353,13.5113;19.6548,5.6377,16.6484;19.5549,-2.6575,12.3072;17.5047,2.7986,17.4759;19.7137,5.7191,12.9982;17.5559,-1.633,15.1874;19.5273,.2255,10.0769;13.808,.7974,15.9531;13.1749,3.1811,10.7372;16.6666,2.544,9.6261;17.2333,1.8857,8.9544;15.602,2.2814,9.6813;17.0357,3.9378,9.6007;18.1406,4.4342,8.8271;16.4609,4.8112,10.5863;18.5866,5.7166,8.9825;18.5978,3.763,8.0921;16.9669,6.1413,10.7206;15.4472,4.6294,10.9557;17.9997,6.5855,9.9422;19.4075,6.0832,8.3582;16.4868,6.8138,11.4383;18.372,7.6089,10.046;18.8565,3.1683,11.0784;/R:/0/N:38,34,36,32,28,33,12,9,15,11,13,10,16,8,14,31,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7/E:(8,9)(12,13)(14,15)(19,20)(23,24)(25,26)(30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,28.2 Gaussian 16 GINC-C11-9 INGALSC TpBr3Ir-benzyl2-H ES64L-G16RevC.01 13-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 0 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,38,34,36,32,33,31;1;42/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;/rA:42nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHCC3CC3HC3HC3HHHH/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;s1s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s1;/rC:17.3897,2.9548,11.5637;17.5168,2.8679,14.6323;18.0003,3.5689,13.5794;15.3331,1.8662,13.7935;15.216,2.4342,12.5683;17.5158,.6297,13.4682;17.9481,1.0613,12.2586;18.7628,4.5399,14.0702;18.7671,4.5028,15.4766;17.9591,3.4189,15.7851;13.9144,2.4969,12.3113;13.1543,1.9739,13.3731;14.1106,1.5821,14.2958;18.6715,.082,11.7181;18.7033,-1.0299,12.5776;17.9528,-.6325,13.6746;16.7146,1.5627,14.4157;16.5722,1.0115,15.471;11.3074,1.8353,13.5113;19.6548,5.6377,16.6484;19.5549,-2.6575,12.3072;17.5047,2.7986,17.4759;19.7137,5.7191,12.9982;17.5559,-1.633,15.1874;19.5273,.2255,10.0769;13.808,.7974,15.9531;13.1749,3.1811,10.7372;16.6666,2.544,9.6261;17.2333,1.8857,8.9544;15.602,2.2814,9.6813;17.0357,3.9378,9.6007;18.1406,4.4342,8.8271;16.4609,4.8112,10.5863;18.5866,5.7166,8.9825;18.5978,3.763,8.0921;16.9669,6.1413,10.7206;15.4472,4.6294,10.9557;17.9997,6.5855,9.9422;19.4075,6.0832,8.3582;16.4868,6.8138,11.4383;18.372,7.6089,10.046;18.8565,3.1683,11.0784;/R:/0/N:38,34,36,32,28,33,12,9,15,11,13,10,16,8,14,31,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7/E:(8,9)(12,13)(14,15)(19,20)(23,24)(25,26)(30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,28.2 NProcShared=40 LindaWorkers=c11-9-ib mem=25GB chk=TpBr3Ir-benzyl2-H.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benz 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=12,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 TpBr3Ir-benzyl2-H Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 193 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 12 12 12 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 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 0 0 0 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 31 31 32 32 33 33 34 34 36 36 38 3 7 28 42 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 35 36 37 38 39 38 40 41 2.1939 2.0929 2.1085 1.5597 1.3542 1.3521 1.5472 1.3285 1.3555 1.3518 1.5453 1.3283 1.3551 1.3515 1.5525 1.3321 1.4068 1.8558 1.3867 1.8572 1.8574 1.4066 1.8689 1.3854 1.8573 1.8585 1.4057 1.8564 1.3873 1.8567 1.8567 1.1991 1.098 1.0979 1.4421 1.4372 1.4369 1.3666 1.0953 1.4295 1.094 1.4214 1.0945 1.3674 1.0945 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 7 7 28 3 3 10 1 1 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 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 2 2 2 3 3 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 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 7 42 28 42 42 10 17 17 2 8 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 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 82.7563 89.1861 102.7281 88.6391 93.6292 109.5785 120.8613 129.2541 118.0391 134.7279 107.2202 110.2319 121.5616 128.1423 106.2188 109.307 121.1956 129.415 119.9645 132.4746 107.5352 110.5974 123.0283 126.3447 103.9589 128.0325 128.0081 108.6312 124.0552 127.3074 111.4618 124.61 123.9271 103.5889 128.4049 128.006 108.4978 124.5647 126.9375 110.2209 123.5198 126.247 104.1618 127.9295 127.9088 108.7659 123.9562 127.2698 110.7478 108.9583 109.0334 109.4934 109.7832 108.7904 120.1316 109.4468 74.9356 112.8179 115.887 118.6998 122.6891 118.2289 117.8281 120.9187 118.0612 121.0026 119.2347 120.0853 116.7974 121.0377 119.6214 119.3408 121.0727 118.5577 120.3358 119.8464 119.696 120.455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 3 3 1 1 28 28 7 7 -1 -2 185.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2339 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 7 42 42 3 3 28 28 42 42 7 7 7 42 42 42 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 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 29 29 30 30 28 28 33 33 28 28 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 3 3 3 3 7 7 7 7 7 7 28 28 28 28 28 28 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 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 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 2 8 2 8 6 14 6 14 6 14 29 30 31 29 30 31 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 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 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -49.2115 132.2849 -137.943 43.5534 47.6251 -134.4702 -129.6087 48.2959 136.9775 -45.1178 -45.8543 87.0247 -157.3575 43.5687 176.4476 -67.9345 -177.7446 1.1424 8.0466 -173.0663 -0.6632 178.489 172.9143 -7.9335 -69.8021 50.6911 169.2972 117.2501 -122.2566 -3.6506 177.4297 -4.4366 -1.1876 176.9461 -0.2015 177.1083 0.0379 -179.9224 -177.0474 2.9923 62.5279 -57.6464 -177.0167 -120.6822 119.1435 -0.2267 0.2906 -179.3389 177.3837 -0.9957 -5.6209 175.9998 0.7062 -178.3208 -175.9667 5.0062 -53.8386 67.4232 -172.5968 122.4902 -116.248 3.732 -177.1911 4.0167 0.9053 -177.8869 0.7748 -179.4559 -177.2825 2.4868 -0.0554 -179.1723 -179.8248 1.0583 -0.2645 179.837 179.3681 -0.5304 0.1309 -179.91 -179.97 -0.0109 -0.4709 179.5416 178.2805 -1.707 -0.1487 178.8372 179.8388 -1.1753 111.9711 -54.9483 -4.5941 -171.5135 -143.8049 49.2756 -169.9735 11.5352 -3.0045 178.5041 170.0663 -32.813 2.5044 159.625 1.9726 -177.9244 -179.5806 0.5224 -1.0325 176.8563 -158.8914 18.9974 -0.3874 -179.8133 179.5099 0.084 -0.0777 179.3437 -177.9292 1.4923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00285 0.00302 0.00403 0.00655 0.00740 0.01009 0.01288 0.01375 0.01385 0.01448 0.01479 0.01579 0.01646 0.01727 0.01750 0.02015 0.02082 0.02140 0.02210 0.02276 0.02362 0.02477 0.02623 0.02803 0.02851 0.02891 0.03038 0.03099 0.03290 0.03847 0.04381 0.04493 0.04609 0.04705 0.04858 0.05095 0.05282 0.05483 0.05917 0.06257 0.06693 0.07265 0.09409 0.09898 0.10292 0.10581 0.10894 0.11311 0.11527 0.11665 0.11800 0.12707 0.13919 0.14324 0.14922 0.15054 0.16107 0.16396 0.17084 0.17212 0.17352 0.17565 0.17875 0.18114 0.18260 0.18705 0.18812 0.19245 0.19476 0.20332 0.20542 0.20781 0.21048 0.21229 0.21530 0.22613 0.23024 0.23199 0.23343 0.24010 0.24878 0.25235 0.25911 0.26104 0.27554 0.27650 0.28958 0.31529 0.31774 0.33240 0.34143 0.34617 0.34697 0.35026 0.35280 0.35447 0.35544 0.35736 0.36616 0.38302 0.39095 0.39353 0.41017 0.41315 0.42136 0.42846 0.44189 0.44503 0.45030 0.45941 0.47049 0.48563 0.51233 0.52883 0.53585 0.55664 0.55719 0.55994 0.98529 1.24699 Angle between quadratic step and forces= 74.36 degrees. 1 2 0.00019547 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 4.14587 3.95500 3.98445 2.94732 2.55909 2.55511 2.92373 2.51058 2.56156 2.55460 2.92012 2.51004 2.56073 2.55395 2.93381 2.51736 2.65855 3.50701 2.62048 3.50956 3.51002 2.65813 3.53166 2.61807 3.50980 3.51197 2.65645 3.50817 2.62163 3.50865 3.50861 2.26591 2.07493 2.07481 2.72516 2.71601 2.71530 2.58243 2.06986 2.70140 2.06738 2.68614 2.06832 2.58398 2.06830 2.06730 1.44437 1.55659 1.79294 1.54704 1.63414 1.91251 2.10943 2.25591 2.06017 2.35145 1.87134 1.92391 2.12165 2.23650 1.85387 1.90777 2.11526 2.25872 2.09378 2.31212 1.87684 1.93029 2.14725 2.20513 1.81443 2.23459 2.23416 1.89597 2.16517 2.22193 1.94538 2.17486 2.16294 1.80797 2.24109 2.23413 1.89364 2.17406 2.21548 1.92372 2.15583 2.20343 1.81797 2.23279 2.23243 1.89832 2.16344 2.22128 1.93291 1.90168 1.90299 1.91102 1.91608 1.89875 2.09669 1.91021 1.30787 1.96904 2.02261 2.07170 2.14133 2.06348 2.05649 2.11043 2.06056 2.11189 2.08104 2.09588 2.03850 2.11251 2.08779 2.08289 2.11312 2.06922 2.10026 2.09172 2.08909 2.10234 3.23731 3.09331 -0.85890 2.30881 -2.40756 0.76015 0.83122 -2.34695 -2.26210 0.84292 2.39071 -0.78745 -0.80031 1.51887 -2.74641 0.76042 3.07959 -1.18568 -3.10223 0.01994 0.14044 -3.02058 -0.01158 3.11522 3.01792 -0.13847 -1.21828 0.88473 2.95479 2.04640 -2.13378 -0.06371 3.09673 -0.07743 -0.02073 3.08829 -0.00352 3.09112 0.00066 -3.14024 -3.09006 0.05223 1.09132 -1.00612 -3.08952 -2.10630 2.07945 -0.00396 0.00507 -3.13005 3.09593 -0.01738 -0.09810 3.07178 0.01233 -3.11229 -3.07120 0.08738 -0.93966 1.17676 -3.01238 2.13786 -2.02891 0.06514 -3.09257 0.07010 0.01580 -3.10471 0.01352 -3.13210 -3.09416 0.04340 -0.00097 -3.12715 -3.13853 0.01847 -0.00462 3.13875 3.13056 -0.00926 0.00228 -3.14002 -3.14107 -0.00019 -0.00822 3.13359 3.11158 -0.02979 -0.00259 3.12130 3.13878 -0.02051 1.95426 -0.95903 -0.08018 -2.99348 -2.50987 0.86002 -2.96660 0.20133 -0.05244 3.11548 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0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00000 0.00005 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00010 0.00004 -0.00009 0.00009 -0.00005 -0.00002 -0.00001 0.00011 0.00013 -0.00000 0.00022 -0.00013 0.00010 -0.00001 -0.00000 -0.00003 -0.00002 0.00006 0.00005 -0.00014 -0.00015 -0.00007 -0.00003 -0.00008 -0.00004 0.00004 0.00000 0.00005 0.00001 4.14598 3.95493 3.98443 2.94731 2.55909 2.55511 2.92375 2.51058 2.56155 2.55460 2.92011 2.51004 2.56075 2.55395 2.93383 2.51736 2.65855 3.50703 2.62048 3.50957 3.51002 2.65813 3.53164 2.61807 3.50980 3.51197 2.65645 3.50818 2.62163 3.50865 3.50861 2.26591 2.07493 2.07481 2.72518 2.71600 2.71525 2.58244 2.06987 2.70137 2.06738 2.68613 2.06832 2.58400 2.06830 2.06730 1.44435 1.55662 1.79306 1.54701 1.63405 1.91250 2.10942 2.25591 2.06017 2.35144 1.87135 1.92391 2.12166 2.23649 1.85387 1.90775 2.11528 2.25872 2.09381 2.31208 1.87685 1.93029 2.14729 2.20509 1.81442 2.23459 2.23416 1.89598 2.16519 2.22191 1.94538 2.17482 2.16297 1.80796 2.24109 2.23413 1.89364 2.17405 2.21549 1.92372 2.15582 2.20344 1.81796 2.23280 2.23242 1.89833 2.16344 2.22127 1.93293 1.90167 1.90301 1.91102 1.91605 1.89874 2.09669 1.91024 1.30787 1.96903 2.02268 2.07161 2.14134 2.06348 2.05651 2.11042 2.06055 2.11191 2.08105 2.09587 2.03858 2.11249 2.08780 2.08290 2.11310 2.06924 2.10025 2.09173 2.08908 2.10233 3.23741 3.09338 -0.85902 2.30881 -2.40764 0.76019 0.83109 -2.34683 -2.26229 0.84297 2.39062 -0.78730 -0.80030 1.51890 -2.74648 0.76038 3.07957 -1.18580 -3.10215 0.01993 0.14068 -3.02043 -0.01156 3.11524 3.01777 -0.13862 -1.21847 0.88454 2.95461 2.04640 -2.13378 -0.06371 3.09662 -0.07758 -0.02073 3.08826 -0.00352 3.09111 0.00067 -3.14020 -3.09004 0.05228 1.09136 -1.00609 -3.08947 -2.10627 2.07947 -0.00391 0.00508 -3.13006 3.09614 -0.01736 -0.09789 3.07180 0.01231 -3.11227 -3.07122 0.08738 -0.93978 1.17666 -3.01252 2.13775 -2.02900 0.06501 -3.09281 0.06983 0.01578 -3.10477 0.01354 -3.13207 -3.09412 0.04345 -0.00099 -3.12717 -3.13856 0.01844 -0.00462 3.13873 3.13058 -0.00926 0.00228 -3.14006 -3.14106 -0.00022 -0.00821 3.13359 3.11163 -0.02976 -0.00260 3.12127 3.13879 -0.02053 1.95430 -0.95913 -0.08014 -2.99357 -2.50978 0.85998 -2.96662 0.20132 -0.05233 3.11561 2.96821 -0.57247 0.04358 2.78608 0.03442 -3.10537 -3.13430 0.00910 -0.01796 3.08677 -2.77331 0.33142 -0.00683 -3.13837 3.13296 0.00143 -0.00132 3.13014 -3.10540 0.02606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000862 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.178123e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 31 31 32 32 33 33 34 34 36 36 38 3 7 28 42 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 35 36 37 38 39 38 40 41 2.1939 2.0929 2.1085 1.5597 1.3542 1.3521 1.5472 1.3285 1.3555 1.3518 1.5453 1.3283 1.3551 1.3515 1.5525 1.3321 1.4068 1.8558 1.3867 1.8572 1.8574 1.4066 1.8689 1.3854 1.8573 1.8585 1.4057 1.8564 1.3873 1.8567 1.8567 1.1991 1.098 1.0979 1.4421 1.4372 1.4369 1.3666 1.0953 1.4295 1.094 1.4214 1.0945 1.3674 1.0945 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 7 7 28 3 3 10 1 1 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 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 2 2 2 3 3 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 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 7 42 28 42 42 10 17 17 2 8 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 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 82.7563 89.1861 102.7281 88.6391 93.6292 109.5785 120.8613 129.2541 118.0391 134.7279 107.2202 110.2319 121.5616 128.1423 106.2188 109.307 121.1956 129.415 119.9645 132.4746 107.5352 110.5974 123.0283 126.3447 103.9589 128.0325 128.0081 108.6312 124.0552 127.3074 111.4618 124.61 123.9271 103.5889 128.4049 128.006 108.4978 124.5647 126.9375 110.2209 123.5198 126.247 104.1618 127.9295 127.9088 108.7659 123.9562 127.2698 110.7478 108.9583 109.0334 109.4934 109.7832 108.7904 120.1316 109.4468 74.9356 112.8179 115.887 118.6998 122.6891 118.2289 117.8281 120.9187 118.0612 121.0026 119.2347 120.0853 116.7974 121.0377 119.6214 119.3408 121.0727 118.5577 120.3358 119.8464 119.696 120.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 3 1 28 7 -1 185.4844 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 42 42 3 3 28 28 42 42 7 7 7 42 42 42 10 10 17 17 3 3 17 17 3 3 3 10 10 10 1 1 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 29 29 30 30 28 28 33 33 28 28 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 3 3 3 3 7 7 7 7 7 7 28 28 28 28 28 28 3 3 3 3 10 10 10 10 17 17 17 17 17 17 8 8 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 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 2 8 2 8 6 14 6 14 6 14 29 30 31 29 30 31 1 8 1 8 9 22 9 22 4 6 18 4 6 18 9 23 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 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -49.2115 132.2849 -137.943 43.5534 47.6251 -134.4702 -129.6087 48.2959 136.9775 -45.1178 -45.8543 87.0247 -157.3575 43.5687 176.4476 -67.9345 -177.7446 1.1424 8.0466 -173.0663 -0.6632 178.489 172.9143 -7.9335 -69.8021 50.6911 169.2972 117.2501 -122.2566 -3.6506 177.4297 -4.4366 -1.1876 176.9461 -0.2015 177.1083 0.0379 -179.9224 -177.0474 2.9923 62.5279 -57.6464 -177.0167 -120.6822 119.1435 -0.2267 0.2906 -179.3389 177.3837 -0.9957 -5.6209 175.9998 0.7062 -178.3208 -175.9667 5.0062 -53.8386 67.4232 -172.5968 122.4902 -116.248 3.732 -177.1911 4.0167 0.9053 -177.8869 0.7748 -179.4559 -177.2825 2.4868 -0.0554 -179.1723 -179.8248 1.0583 -0.2645 179.837 179.3681 -0.5304 0.1309 -179.91 -179.97 -0.0109 -0.4709 179.5416 178.2805 -1.707 -0.1487 178.8372 179.8388 -1.1753 111.9711 -54.9483 -4.5941 -171.5135 -143.8049 49.2756 -169.9735 11.5352 -3.0045 178.5041 170.0663 -32.813 2.5044 159.625 1.9726 -177.9244 -179.5806 0.5224 -1.0325 176.8563 -158.8914 18.9974 -0.3874 -179.8133 179.5099 0.084 -0.0777 179.3437 -177.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 42 42 42 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 3.072504 0.000000 2.193899 1.354214 0.000000 3.222918 2.544690 3.171660 0.000000 2.450606 3.121142 3.172116 1.355519 0.000000 3.008234 2.522841 2.980989 2.529666 3.058647 0.000000 2.092898 3.014017 2.834696 3.137220 3.073306 1.355081 0.000000 3.268117 2.159668 1.328542 4.357549 4.389672 4.148155 4.005799 0.000000 4.427671 2.224664 2.249289 4.645106 5.034601 4.538772 4.782277 1.406845 0.000000 4.284858 1.352106 2.211163 3.643243 4.340691 3.652986 4.242006 2.200761 1.386699 0.000000 3.584253 4.301372 4.410481 2.146502 1.328258 4.218488 4.281936 5.547484 6.131176 5.410799 0.000000 4.709020 4.627677 5.105900 2.221541 2.260539 4.564947 5.005525 6.206834 6.505595 5.566958 1.406620 0.000000 4.483501 3.656270 4.426138 1.351834 2.220873 3.631475 4.375826 5.517449 5.622066 4.516908 2.194018 1.385422 0.000000 3.149616 4.193738 4.009208 4.316970 4.265763 2.167618 1.332130 5.041209 5.803361 5.308786 5.367953 6.062874 5.449530 0.000000 4.316437 4.563151 4.758872 4.606997 4.915456 2.226542 2.246145 5.766619 6.246498 5.534765 5.953484 6.359833 5.555900 1.405735 0.000000 4.200201 3.655088 4.202718 3.622215 4.256583 1.351492 2.207667 5.250306 5.502820 4.568119 5.287807 5.468982 4.478036 2.203401 1.387306 0.000000 3.244631 1.547169 2.525300 1.545259 2.533373 1.552508 2.534931 3.630118 3.739272 2.620937 3.625251 3.732508 2.606837 3.646815 3.749037 2.627022 0.000000 4.439792 2.245330 3.486790 2.253851 3.505529 2.246617 3.494960 4.382916 4.123890 2.795969 4.387953 4.124231 2.786777 4.399474 4.132861 2.799223 1.199067 0.000000 6.483953 6.393697 6.914172 4.035702 4.065129 6.324586 6.802030 7.950495 8.162438 7.205768 2.945172 1.857304 2.921948 7.779526 7.986347 7.090748 5.489129 5.677838 0.000000 6.179226 4.038272 4.054101 6.407162 6.827286 6.306283 6.567095 2.940720 1.857182 2.922965 7.850266 8.148989 7.260862 7.492718 7.869778 7.145279 5.498620 5.682410 9.694246 0.000000 6.061261 6.331642 6.542420 6.363688 6.694751 4.038700 4.051349 7.452374 7.869890 7.180860 7.640944 7.972056 7.181156 2.938050 1.856698 2.921837 5.506645 5.689223 9.468737 9.363018 0.000000 5.915418 2.844462 4.002701 4.375538 5.427249 4.557014 5.516819 4.026585 2.914645 1.857422 6.297151 6.036414 4.807547 6.472593 6.331499 5.140360 3.393621 2.843065 7.419748 3.656198 7.790268 0.000000 3.885876 3.953043 2.810132 5.887920 5.586113 5.563640 5.035853 1.855830 2.918550 4.017043 6.669824 7.562556 7.084743 5.873836 6.837165 6.625763 5.317828 6.176160 9.274353 3.651616 8.406555 5.784371 0.000000 5.848693 4.535119 5.462864 4.373574 5.373725 2.841997 3.998855 6.388185 6.260852 5.103051 6.212019 5.972899 4.796015 4.027679 2.914017 1.856677 3.393521 2.835732 7.340497 7.707287 3.652565 4.987889 7.968822 0.000000 3.772122 5.637030 5.077160 5.839242 5.447304 3.963623 2.819981 5.928313 6.930330 6.726104 6.454270 7.384934 6.998611 1.856445 2.916934 4.019769 5.340826 6.200507 9.052862 8.514259 3.645099 8.090569 6.224804 5.784283 0.000000 6.062211 4.448163 5.557990 2.851659 4.014759 4.466650 5.555125 6.488543 6.208827 4.912408 4.020228 2.909946 1.858452 6.488573 6.220740 4.941237 3.376070 2.814129 3.645938 7.622083 7.632560 4.470921 8.236018 4.532111 8.219956 0.000000 4.301021 5.841347 5.613643 3.965804 2.841980 5.728139 5.439809 6.646754 7.448537 6.958853 1.868875 2.899265 4.012000 6.385897 7.189104 6.782327 5.355335 6.217501 3.604780 9.108514 8.789681 8.018900 7.369458 7.884992 7.037385 5.769605 0.000000 2.108480 5.088165 4.296240 4.427737 3.282214 4.375741 3.281833 5.303537 6.517411 6.353638 3.845462 5.167322 5.409678 3.802272 5.062797 5.304154 4.889257 6.043132 6.657208 8.234829 6.525756 7.898484 5.544084 7.011831 3.709721 7.159115 3.719213 0.000000 2.824117 5.769176 4.981174 5.198844 4.175004 4.693774 3.479685 5.962847 7.193071 7.038148 4.760023 6.014205 6.194673 3.599959 4.877413 5.398039 5.495322 6.608065 7.475570 8.895981 6.105046 8.574539 6.099143 7.164880 3.046111 7.867567 4.618102 1.098007 0.000000 2.681906 5.340625 4.754437 4.141808 2.916678 4.553137 3.692569 5.861204 6.966868 6.641195 3.132316 4.440134 4.899661 4.290426 5.382492 5.473833 4.916114 6.006130 5.771587 8.730961 6.849311 8.040072 6.302822 7.032561 4.448746 6.689957 2.795547 1.097940 1.829241 0.000000 2.223683 5.166540 4.110553 4.976965 3.791950 5.111917 4.021349 4.829273 6.151645 6.274431 4.377944 5.757863 6.012469 4.693242 6.026686 6.190713 5.378467 6.575552 7.247549 7.708380 7.561045 7.970962 4.678411 7.906685 4.496225 7.786726 4.095102 1.442091 2.160529 2.192212 0.000000 3.200208 6.045107 4.832505 6.256393 5.152688 6.033656 4.815525 5.280991 6.679296 7.034046 5.809825 7.182079 7.367677 5.251844 6.651309 7.014633 6.442922 7.636488 8.682682 8.056937 8.025228 8.825056 4.639362 8.809484 4.604185 9.098240 5.465952 2.526678 2.708226 3.436425 1.437250 0.000000 2.294346 4.611011 3.587735 4.497885 3.335859 5.186821 4.366930 4.184515 5.415586 5.586631 3.849151 5.171972 5.450794 5.341642 6.565970 6.434010 5.027990 6.189474 6.630959 6.901683 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4.764641 5.539529 3.431017 2.131666 3.907054 1.094506 2.471763 3.397133 4.954149 2.177871 0.000000 3.965252 5.180095 4.171921 5.599777 4.698196 6.589662 5.991708 4.156715 5.181566 5.708598 5.100502 6.186547 6.417395 7.083053 8.230170 7.911888 6.040770 7.066599 7.477244 6.210054 9.993744 7.321927 3.747647 9.303121 7.382732 7.984777 4.965524 4.642008 5.569001 4.940957 3.456845 3.900790 2.176547 3.412398 4.996089 1.094498 2.466820 2.139959 4.307126 0.000000 4.992842 6.651536 5.380016 7.500497 6.565023 7.820102 6.924345 5.076020 6.268587 7.117852 7.150801 8.369355 8.517194 7.716208 9.008190 9.014559 7.641783 8.728955 9.759655 7.008786 10.578802 8.893488 3.753256 10.607187 7.473291 10.105435 6.862362 5.360767 5.936590 6.015654 3.932014 3.408473 3.430969 2.181278 4.319628 2.140772 4.273005 1.093968 2.499710 2.474791 0.000000 1.559653 3.809903 2.673669 4.634864 4.001512 3.735401 2.580250 3.292554 4.597024 4.798021 5.137683 6.261562 5.949080 3.157339 4.460493 4.690702 4.278189 5.400390 8.042725 6.144906 5.994806 6.549195 3.305577 6.451974 3.180107 7.407518 5.691843 2.700837 2.965019 3.651081 2.468010 2.680233 2.946235 3.310508 3.055924 3.540851 3.711212 3.701650 4.024897 4.362940 4.584693 0.000000 0.0380489 0.0354846 0.0348431 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= 694 688 691 691 694 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -24235.3046024962 -24235.3046025 1 2.413411390703e+04 -8.077708756386e+04 2.093404438003e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354306248 LenY= 3353754942 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12636 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= 720000000 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.08D-13 1.00D-09 XBig12= 4.49D+02 5.11D+00. AX will form 80 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.08D-13 1.00D-09 XBig12= 6.24D+01 1.17D+00. 126 vectors produced by pass 2 Test12= 1.08D-13 1.00D-09 XBig12= 1.40D+00 1.15D-01. 126 vectors produced by pass 3 Test12= 1.08D-13 1.00D-09 XBig12= 4.67D-02 1.48D-02. 126 vectors produced by pass 4 Test12= 1.08D-13 1.00D-09 XBig12= 6.79D-04 2.46D-03. 126 vectors produced by pass 5 Test12= 1.08D-13 1.00D-09 XBig12= 3.06D-06 1.24D-04. 108 vectors produced by pass 6 Test12= 1.08D-13 1.00D-09 XBig12= 9.61D-09 5.68D-06. 33 vectors produced by pass 7 Test12= 1.08D-13 1.00D-09 XBig12= 2.61D-11 3.23D-07. 3 vectors produced by pass 8 Test12= 1.08D-13 1.00D-09 XBig12= 6.54D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 900 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 460.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.795 28.136 464.352 -36.914 -67.731 508.633 564.297 37.991 619.152 -58.154 -78.777 706.891 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT67245.100S 2022-06-13T20:43:30.000 -483.17187 -483.17068 -483.16970 -483.16951 -62.81982 -62.81800 -62.81703 -62.81494 -62.81484 -62.81098 -62.80970 -62.80883 -62.80864 -56.54404 -56.54221 -56.54124 -56.53965 -56.53945 -56.53912 -56.53895 -56.53783 -56.53764 -56.53687 -56.53667 -56.53521 -56.53480 -56.53472 -56.53461 -56.53457 -56.53387 -56.53303 -56.53284 -56.53074 -56.53068 -56.52958 -56.52937 -56.52859 -56.52853 -56.52840 -56.52835 -14.48844 -14.48785 -14.48389 -14.48223 -14.47545 -14.46494 -10.35547 -10.35250 -10.35113 -10.35026 -10.34542 -10.34532 -10.31667 -10.31332 -10.31207 -10.28883 -10.26630 -10.26254 -10.26232 -10.25805 -10.25471 -10.24432 -8.87905 -8.87724 -8.87627 -8.87412 -8.87403 -8.87019 -8.86887 -8.86803 -8.86785 -6.85618 -6.66435 -6.66249 -6.66151 -6.65926 -6.65890 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359.30845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 C C C H C H C H H H H 0.230276 -0.072762 -0.184407 -0.086358 -0.161151 -0.071918 -0.200338 0.046653 -0.136487 0.054216 0.015604 -0.128106 0.058439 0.061099 -0.136880 0.055992 0.183126 -0.091174 0.045294 0.046811 0.052456 0.056487 0.053118 0.061510 0.059894 0.055058 0.028749 -0.014842 0.043052 0.064341 -0.159746 0.044051 -0.060209 -0.008945 0.024359 0.058316 0.052860 -0.038205 0.032125 0.033384 0.026185 0.008072 -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 32 33 34 36 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 C C C 0.238348 -0.072762 -0.184407 -0.086358 -0.161151 -0.071918 -0.200338 0.046653 -0.136487 0.054216 0.015604 -0.128106 0.058439 0.061099 -0.136880 0.055992 0.091951 0.045294 0.046811 0.052456 0.056487 0.053118 0.061510 0.059894 0.055058 0.028749 0.092550 -0.159746 0.068410 -0.007349 0.023180 0.091700 -0.012020 0.00000 1.38458980e-01 2.88135473e-01 -1.91124976e-01 4.08795489e+02 2.81358105e+01 4.64352474e+02 -3.69136416e+01 -6.77311168e+01 5.08632515e+02 -10.2108 -3.9707 -0.0041 0.0033 0.0060 1.9079 12.6631 14.3704 16.1946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6280 14.2181 15.6640 20.9780 26.4051 40.5984 47.2555 51.7041 55.6364 59.2673 61.0307 87.3366 96.2339 98.6612 104.6074 106.2733 106.8947 111.3592 112.8181 120.3619 120.5864 132.0550 142.2400 148.5393 165.6922 178.9268 187.2663 191.9659 200.0796 244.0298 245.3399 245.8608 261.2384 262.6221 283.9839 304.6903 319.6266 345.3177 348.3933 362.2841 421.5924 437.4079 453.1937 454.1076 469.8407 487.2940 499.9540 508.1482 517.4568 534.1336 542.0357 564.3335 584.2736 613.6136 661.3918 672.4341 674.3284 676.4210 686.3888 692.0704 716.6841 724.6237 759.3367 762.9233 769.9283 802.7313 811.8441 816.7177 835.2826 878.3524 902.1427 960.2115 974.8290 986.1151 994.5911 1014.4851 1022.6743 1030.1155 1035.0851 1042.9351 1053.1004 1054.6788 1070.0957 1088.2860 1141.3967 1149.1516 1157.6157 1161.7564 1244.2240 1246.5700 1258.8871 1271.8451 1292.8193 1375.1575 1381.9142 1400.2469 1402.5388 1407.4191 1416.9783 1425.8469 1426.9137 1438.5723 1440.4017 1454.1343 1464.7433 1497.9130 1530.3266 1534.7760 1539.5364 1596.7021 1683.8894 2282.8059 2665.5481 3090.8888 3158.4546 3165.7248 3173.8015 3183.0333 3183.5659 3188.7004 11.1259 46.2186 44.0758 29.3199 54.2506 17.6070 41.9412 58.3874 44.5963 39.1541 6.7024 11.1535 39.4446 9.7607 53.2165 23.2335 20.5251 20.7622 42.3718 17.8537 15.5318 13.7892 23.8605 16.0729 15.1111 23.1372 19.0189 13.2577 5.0660 71.7018 70.8350 69.8960 5.4531 11.7077 12.6730 13.1161 12.3573 13.1337 13.1841 2.5332 11.7035 3.8053 8.3434 3.9970 8.0740 11.8924 10.3645 3.4721 12.8513 11.9578 11.5582 4.8354 13.3567 6.1677 5.5010 5.8504 12.0009 11.0345 8.8642 10.5575 2.5171 1.4047 1.5742 5.0308 5.3635 1.3587 2.6186 6.3613 1.2468 1.4038 1.0401 1.4774 2.3763 1.3742 1.5573 1.3422 9.7669 2.0631 9.4852 11.9299 3.2360 3.1786 9.2693 1.3679 1.0585 2.0381 1.0911 1.8148 8.1303 7.8584 12.7709 2.1241 1.4072 11.3195 11.1858 11.1786 3.1865 12.4675 12.0272 3.3331 2.0638 11.2074 11.7402 12.4781 3.2284 3.0064 12.1304 12.1884 12.1798 6.3234 6.4152 1.0129 1.0869 1.0588 1.0861 1.0878 1.0968 1.1081 1.1025 1.0937 0.0007 0.0055 0.0064 0.0076 0.0223 0.0171 0.0552 0.0920 0.0813 0.0810 0.0147 0.0501 0.2152 0.0560 0.3431 0.1546 0.1382 0.1517 0.3177 0.1524 0.1331 0.1417 0.2844 0.2089 0.2444 0.4364 0.3930 0.2878 0.1195 2.5157 2.5121 2.4893 0.2193 0.4758 0.6022 0.7174 0.7438 0.9227 0.9428 0.1959 1.2256 0.4290 1.0096 0.4856 1.0501 1.6638 1.5264 0.5282 2.0274 2.0100 2.0008 0.9073 2.6865 1.3683 1.4178 1.5586 3.2152 2.9747 2.4605 2.9793 0.7617 0.4346 0.5348 1.7252 1.8733 0.5159 1.0169 2.5000 0.5125 0.6381 0.4988 0.8025 1.3305 0.7874 0.9076 0.8139 6.0184 1.2899 5.9875 7.6454 2.1144 2.0832 6.2538 0.9546 0.8125 1.5857 0.8615 1.4432 7.4157 7.1947 11.9246 2.0244 1.3857 12.6120 12.5858 12.9136 3.6931 14.5505 14.2280 3.9925 2.4758 13.6653 14.3514 15.5456 4.0809 3.9744 16.7376 16.9156 17.0087 9.4984 10.7173 3.1100 4.5500 5.9595 6.3836 6.4234 6.5094 6.6149 6.5834 6.5522 0.1725 0.0043 0.0005 0.0439 0.0258 0.1094 0.0064 0.0750 0.0607 0.0635 1.0632 0.3209 0.4722 0.3178 0.0559 0.2737 0.1202 0.1447 0.3862 1.7693 0.1624 0.5725 1.9928 1.3002 1.1666 1.2039 0.8934 0.3496 1.1603 0.4400 0.4265 0.4143 0.6809 0.1456 0.5323 0.3594 0.0107 0.2024 0.0809 1.5871 2.8775 3.4302 1.3808 1.5644 9.3300 4.0900 0.8044 1.4191 3.9466 11.8008 3.4706 11.7148 7.6748 3.9415 0.7481 1.8178 0.5112 0.4977 2.5291 1.1576 7.0214 7.9607 94.5716 61.9287 92.1344 4.3500 4.4352 2.4033 2.9553 7.2768 18.6572 2.4340 12.2626 7.2552 8.2018 0.6031 84.8928 6.1661 47.4071 26.9090 1.0770 1.2171 41.3676 1.6297 0.4869 181.6201 3.0890 232.3697 155.0240 164.1032 9.5720 0.4283 3.8024 186.1013 173.7618 66.4818 7.5242 136.2061 19.6723 137.2713 30.8202 16.0108 23.7440 183.0050 4.3935 25.8878 20.2664 47.6400 47.4987 5.0752 23.3485 102.0770 50.4054 16.1650 2.2408 1.4050 19.6747 6.5147 14.2425 7.5756 -0.00 -0.02 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0.119072 44 0.112583e+01 0.051471 0.118516 45 0.111556e+01 0.047494 0.109359 46 0.110525e+01 0.043459 0.100068 47 0.109839e+01 0.040758 0.093850 48 0.109422e+01 0.039105 0.090042 49 0.108971e+01 0.037311 0.085912 50 0.108220e+01 0.034309 0.078999 51 0.107889e+01 0.032975 0.075928 52 0.107027e+01 0.029494 0.067913 53 0.106342e+01 0.026703 0.061487 54 0.105459e+01 0.023083 0.053149 0.100000e+01 0.000000 0.000000 0.163253e+10 9.212860 21.213394 0.126537e+09 8.102219 18.656048 TpBr3Ir-benzyl2-H ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3519 0.7324 -0.4858 0.9467 -302.4281 -301.3952 -313.0745 15.9412 -10.7002 -0.2921 3.2045 4.2374 -7.4419 15.9412 -10.7002 -0.2921 -15730.6949 -2071.0858 -12034.3628 -5071.5837 -385.1298 -4360.8295 -5419.7053 -834.5698 -3995.0354 23.6134 -549659.4359 -20497.5852 -322946.7875 -30161.7869 -215393.1486 -35189.8475 -27051.0836 -206373.6036 -30638.0741 -90689.0848 -151806.1733 -58171.9466 -8442.8096 -67305.5444 -13971.4567 0 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0.000008265 -0.000006704 0.000004453 0.000001334 0.000010791 -0.000001574 0.000003942 -0.000017076 0.000000982 0.000003479 -0.000004399 -0.000005448 0.000003576 -0.000009237 0.000011993 -0.000003050 0.000004509 0.000006948 -0.000004366 0.000009691 0.000000486 -0.000008069 0.000000976 -0.000007320 0.000002777 0.000002243 0.000005975 -0.000003797 0.000003938 0.000007662 0.000021115 0.000008403 -0.000005322 -0.000000262 0.000009863 0.000006804 -0.000015902 0.000013422 -0.000002779 -0.000000115 0.000009020 -0.000009499 -0.000001300 0.000006227 -0.000007721 0.000000694 0.000006952 -0.000000618 -0.000002254 0.000018128 -0.000006790 -0.000003391 0.000014544 -0.000008594 0.000001169 0.000011474 0.000001377 -0.000004294 0.000016143 -0.000005150 -0.000001346 0.000005007 -0.000009181 0.000000968 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,38,34,36,32,33,31;1;42/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;/rA:42nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHCC3CC3HC3HC3HHHH/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;s1s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s1;/rC:17.3897,2.9548,11.5637;17.5168,2.8679,14.6323;18.0003,3.5689,13.5794;15.3331,1.8662,13.7935;15.216,2.4342,12.5683;17.5158,.6297,13.4682;17.9481,1.0613,12.2586;18.7628,4.5399,14.0702;18.7671,4.5028,15.4766;17.9591,3.4189,15.7851;13.9144,2.4969,12.3113;13.1543,1.9739,13.3731;14.1106,1.5821,14.2958;18.6715,.082,11.7181;18.7033,-1.0299,12.5776;17.9528,-.6325,13.6746;16.7146,1.5627,14.4157;16.5722,1.0115,15.471;11.3074,1.8353,13.5113;19.6548,5.6377,16.6484;19.5549,-2.6575,12.3072;17.5047,2.7986,17.4759;19.7137,5.7191,12.9982;17.5559,-1.633,15.1874;19.5273,.2255,10.0769;13.808,.7974,15.9531;13.1749,3.1811,10.7372;16.6666,2.544,9.6261;17.2333,1.8857,8.9544;15.602,2.2814,9.6813;17.0357,3.9378,9.6007;18.1406,4.4342,8.8271;16.4609,4.8112,10.5863;18.5866,5.7166,8.9825;18.5978,3.763,8.0921;16.9669,6.1413,10.7206;15.4472,4.6294,10.9557;17.9997,6.5855,9.9422;19.4075,6.0832,8.3582;16.4868,6.8138,11.4383;18.372,7.6089,10.046;18.8565,3.1683,11.0784;/R:/0/N:38,34,36,32,28,33,12,9,15,11,13,10,16,8,14,31,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7/E:(8,9)(12,13)(14,15)(19,20)(23,24)(25,26)(30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,28.2 Gaussian 16 13-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 0 1198.3754000000001 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;28,38,34,36,32,33,31;1;42/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(3,4)(5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21.2,22-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3;;/rA:42nIrNNNN2NNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrCHHCC3CC3HC3HC3HHHH/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;s1s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s1;/rC:17.3897,2.9548,11.5637;17.5168,2.8679,14.6323;18.0003,3.5689,13.5794;15.3331,1.8662,13.7935;15.216,2.4342,12.5683;17.5158,.6297,13.4682;17.9481,1.0613,12.2586;18.7628,4.5399,14.0702;18.7671,4.5028,15.4766;17.9591,3.4189,15.7851;13.9144,2.4969,12.3113;13.1543,1.9739,13.3731;14.1106,1.5821,14.2958;18.6715,.082,11.7181;18.7033,-1.0299,12.5776;17.9528,-.6325,13.6746;16.7146,1.5627,14.4157;16.5722,1.0115,15.471;11.3074,1.8353,13.5113;19.6548,5.6377,16.6484;19.5549,-2.6575,12.3072;17.5047,2.7986,17.4759;19.7137,5.7191,12.9982;17.5559,-1.633,15.1874;19.5273,.2255,10.0769;13.808,.7974,15.9531;13.1749,3.1811,10.7372;16.6666,2.544,9.6261;17.2333,1.8857,8.9544;15.602,2.2814,9.6813;17.0357,3.9378,9.6007;18.1406,4.4342,8.8271;16.4609,4.8112,10.5863;18.5866,5.7166,8.9825;18.5978,3.763,8.0921;16.9669,6.1413,10.7206;15.4472,4.6294,10.9557;17.9997,6.5855,9.9422;19.4075,6.0832,8.3582;16.4868,6.8138,11.4383;18.372,7.6089,10.046;18.8565,3.1683,11.0784;/R:/0/N:38,34,36,32,28,33,12,9,15,11,13,10,16,8,14,31,17,19,20,21,27,26,22,24,23,25,1,5,4,2,6,3,7/E:(8,9)(12,13)(14,15)(19,20)(23,24)(25,26)(30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,28.2 NProcShared=40 LindaWorkers=c11-9-ib mem=25GB chk=TpBr3Ir-benzyl2-H.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=12,74=-54,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=12/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TpBr3Ir-benzyl2-H Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 193 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 12 12 12 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 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 0 0 0 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 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 42 42 42 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 3.072504 0.000000 2.193899 1.354214 0.000000 3.222918 2.544690 3.171660 0.000000 2.450606 3.121142 3.172116 1.355519 0.000000 3.008234 2.522841 2.980989 2.529666 3.058647 0.000000 2.092898 3.014017 2.834696 3.137220 3.073306 1.355081 0.000000 3.268117 2.159668 1.328542 4.357549 4.389672 4.148155 4.005799 0.000000 4.427671 2.224664 2.249289 4.645106 5.034601 4.538772 4.782277 1.406845 0.000000 4.284858 1.352106 2.211163 3.643243 4.340691 3.652986 4.242006 2.200761 1.386699 0.000000 3.584253 4.301372 4.410481 2.146502 1.328258 4.218488 4.281936 5.547484 6.131176 5.410799 0.000000 4.709020 4.627677 5.105900 2.221541 2.260539 4.564947 5.005525 6.206834 6.505595 5.566958 1.406620 0.000000 4.483501 3.656270 4.426138 1.351834 2.220873 3.631475 4.375826 5.517449 5.622066 4.516908 2.194018 1.385422 0.000000 3.149616 4.193738 4.009208 4.316970 4.265763 2.167618 1.332130 5.041209 5.803361 5.308786 5.367953 6.062874 5.449530 0.000000 4.316437 4.563151 4.758872 4.606997 4.915456 2.226542 2.246145 5.766619 6.246498 5.534765 5.953484 6.359833 5.555900 1.405735 0.000000 4.200201 3.655088 4.202718 3.622215 4.256583 1.351492 2.207667 5.250306 5.502820 4.568119 5.287807 5.468982 4.478036 2.203401 1.387306 0.000000 3.244631 1.547169 2.525300 1.545259 2.533373 1.552508 2.534931 3.630118 3.739272 2.620937 3.625251 3.732508 2.606837 3.646815 3.749037 2.627022 0.000000 4.439792 2.245330 3.486790 2.253851 3.505529 2.246617 3.494960 4.382916 4.123890 2.795969 4.387953 4.124231 2.786777 4.399474 4.132861 2.799223 1.199067 0.000000 6.483953 6.393697 6.914172 4.035702 4.065129 6.324586 6.802030 7.950495 8.162438 7.205768 2.945172 1.857304 2.921948 7.779526 7.986347 7.090748 5.489129 5.677838 0.000000 6.179226 4.038272 4.054101 6.407162 6.827286 6.306283 6.567095 2.940720 1.857182 2.922965 7.850266 8.148989 7.260862 7.492718 7.869778 7.145279 5.498620 5.682410 9.694246 0.000000 6.061261 6.331642 6.542420 6.363688 6.694751 4.038700 4.051349 7.452374 7.869890 7.180860 7.640944 7.972056 7.181156 2.938050 1.856698 2.921837 5.506645 5.689223 9.468737 9.363018 0.000000 5.915418 2.844462 4.002701 4.375538 5.427249 4.557014 5.516819 4.026585 2.914645 1.857422 6.297151 6.036414 4.807547 6.472593 6.331499 5.140360 3.393621 2.843065 7.419748 3.656198 7.790268 0.000000 3.885876 3.953043 2.810132 5.887920 5.586113 5.563640 5.035853 1.855830 2.918550 4.017043 6.669824 7.562556 7.084743 5.873836 6.837165 6.625763 5.317828 6.176160 9.274353 3.651616 8.406555 5.784371 0.000000 5.848693 4.535119 5.462864 4.373574 5.373725 2.841997 3.998855 6.388185 6.260852 5.103051 6.212019 5.972899 4.796015 4.027679 2.914017 1.856677 3.393521 2.835732 7.340497 7.707287 3.652565 4.987889 7.968822 0.000000 3.772122 5.637030 5.077160 5.839242 5.447304 3.963623 2.819981 5.928313 6.930330 6.726104 6.454270 7.384934 6.998611 1.856445 2.916934 4.019769 5.340826 6.200507 9.052862 8.514259 3.645099 8.090569 6.224804 5.784283 0.000000 6.062211 4.448163 5.557990 2.851659 4.014759 4.466650 5.555125 6.488543 6.208827 4.912408 4.020228 2.909946 1.858452 6.488573 6.220740 4.941237 3.376070 2.814129 3.645938 7.622083 7.632560 4.470921 8.236018 4.532111 8.219956 0.000000 4.301021 5.841347 5.613643 3.965804 2.841980 5.728139 5.439809 6.646754 7.448537 6.958853 1.868875 2.899265 4.012000 6.385897 7.189104 6.782327 5.355335 6.217501 3.604780 9.108514 8.789681 8.018900 7.369458 7.884992 7.037385 5.769605 0.000000 2.108480 5.088165 4.296240 4.427737 3.282214 4.375741 3.281833 5.303537 6.517411 6.353638 3.845462 5.167322 5.409678 3.802272 5.062797 5.304154 4.889257 6.043132 6.657208 8.234829 6.525756 7.898484 5.544084 7.011831 3.709721 7.159115 3.719213 0.000000 2.824117 5.769176 4.981174 5.198844 4.175004 4.693774 3.479685 5.962847 7.193071 7.038148 4.760023 6.014205 6.194673 3.599959 4.877413 5.398039 5.495322 6.608065 7.475570 8.895981 6.105046 8.574539 6.099143 7.164880 3.046111 7.867567 4.618102 1.098007 0.000000 2.681906 5.340625 4.754437 4.141808 2.916678 4.553137 3.692569 5.861204 6.966868 6.641195 3.132316 4.440134 4.899661 4.290426 5.382492 5.473833 4.916114 6.006130 5.771587 8.730961 6.849311 8.040072 6.302822 7.032561 4.448746 6.689957 2.795547 1.097940 1.829241 0.000000 2.223683 5.166540 4.110553 4.976965 3.791950 5.111917 4.021349 4.829273 6.151645 6.274431 4.377944 5.757863 6.012469 4.693242 6.026686 6.190713 5.378467 6.575552 7.247549 7.708380 7.561045 7.970962 4.678411 7.906685 4.496225 7.786726 4.095102 1.442091 2.160529 2.192212 0.000000 3.200208 6.045107 4.832505 6.256393 5.152688 6.033656 4.815525 5.280991 6.679296 7.034046 5.809825 7.182079 7.367677 5.251844 6.651309 7.014633 6.442922 7.636488 8.682682 8.056937 8.025228 8.825056 4.639362 8.809484 4.604185 9.098240 5.465952 2.526678 2.708226 3.436425 1.437250 0.000000 2.294346 4.611011 3.587735 4.497885 3.335859 5.186821 4.366930 4.184515 5.415586 5.586631 3.849151 5.171972 5.450794 5.341642 6.565970 6.434010 5.027990 6.189474 6.630959 6.901683 8.265312 7.253016 4.150002 7.993523 5.539937 7.207656 3.671120 2.470715 3.437741 2.820710 1.436875 2.461383 0.000000 3.965143 6.417187 5.107640 6.968295 5.915511 6.866215 5.728224 5.225018 6.609019 7.207547 6.578547 7.924318 8.084575 6.264130 7.645489 7.920097 7.090724 8.264127 9.410724 7.740391 9.061817 9.045613 4.170873 9.673663 5.677546 9.778698 6.228481 3.763781 4.063002 4.604021 2.439582 1.366563 2.812629 0.000000 3.763551 6.689107 5.523144 6.838309 5.765314 6.315930 5.008126 6.030636 7.423356 7.727121 6.429574 7.792388 7.961003 5.167518 6.565295 7.134464 6.955224 8.131501 9.286222 8.822798 7.739926 9.496342 5.398238 8.974751 4.161441 9.671214 6.061578 2.751131 2.475865 3.700789 2.178650 1.095321 3.447615 2.146901 0.000000 3.323184 5.130265 3.982250 5.512660 4.496968 6.182989 5.397723 4.124316 5.342754 5.834848 5.013008 6.240116 6.459702 6.373123 7.608584 7.455384 5.889063 7.002651 7.639396 6.528194 9.307779 7.556266 3.593134 8.985536 6.478212 8.118843 4.810647 3.772154 4.615294 4.224029 2.472748 2.806614 1.429521 2.413477 3.901922 0.000000 2.635764 4.572061 3.811436 3.962580 2.733715 5.156551 4.547933 4.549874 5.610361 5.576570 2.955523 4.260665 4.714838 5.626433 6.727628 6.431027 4.794014 5.894316 5.610431 7.150321 8.473423 7.078016 4.854064 7.846798 6.067444 6.507378 2.703470 2.757489 3.837064 2.676045 2.199425 3.438458 1.094008 3.864058 4.344709 2.156506 0.000000 4.022794 6.004256 4.725369 6.649452 5.646096 6.938193 5.990429 4.669857 5.962890 6.645942 6.246492 7.517637 7.688492 6.774995 8.089158 8.125988 6.847728 7.979601 8.949265 6.972170 9.666672 8.446421 3.609384 9.759740 6.542247 9.338247 5.958165 4.267387 4.863223 4.933772 2.838304 2.427159 2.435367 1.421444 3.427332 1.367384 3.371654 0.000000 4.912549 7.299153 5.963454 7.995417 6.972000 7.709188 6.524021 5.951864 7.319768 8.022167 7.659167 9.007626 9.141790 6.917018 8.300338 8.687945 8.023662 9.184340 10.498121 8.305851 9.592525 9.876307 4.664302 10.469305 6.105824 10.815558 7.275054 4.652536 4.764641 5.539529 3.431017 2.131666 3.907054 1.094506 2.471763 3.397133 4.954149 2.177871 0.000000 3.965252 5.180095 4.171921 5.599777 4.698196 6.589662 5.991708 4.156715 5.181566 5.708598 5.100502 6.186547 6.417395 7.083053 8.230170 7.911888 6.040770 7.066599 7.477244 6.210054 9.993744 7.321927 3.747647 9.303121 7.382732 7.984777 4.965524 4.642008 5.569001 4.940957 3.456845 3.900790 2.176547 3.412398 4.996089 1.094498 2.466820 2.139959 4.307126 0.000000 4.992842 6.651536 5.380016 7.500497 6.565023 7.820102 6.924345 5.076020 6.268587 7.117852 7.150801 8.369355 8.517194 7.716208 9.008190 9.014559 7.641783 8.728955 9.759655 7.008786 10.578802 8.893488 3.753256 10.607187 7.473291 10.105435 6.862362 5.360767 5.936590 6.015654 3.932014 3.408473 3.430969 2.181278 4.319628 2.140772 4.273005 1.093968 2.499710 2.474791 0.000000 1.559653 3.809903 2.673669 4.634864 4.001512 3.735401 2.580250 3.292554 4.597024 4.798021 5.137683 6.261562 5.949080 3.157339 4.460493 4.690702 4.278189 5.400390 8.042725 6.144906 5.994806 6.549195 3.305577 6.451974 3.180107 7.407518 5.691843 2.700837 2.965019 3.651081 2.468010 2.680233 2.946235 3.310508 3.055924 3.540851 3.711212 3.701650 4.024897 4.362940 4.584693 0.000000 0.0380489 0.0354846 0.0348431 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= 1358 1349 1349 1354 1358 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -24238.5962333337 -24238.6722127034 -0.075979369751 -24239.2058119247 -0.533599221333 -24239.2045249093 0.001287015410 -24239.2078672598 -0.003342350446 -24239.2083729591 -0.000505699281 -24239.2083930843 -0.000020125255 -24239.2084404222 -0.000047337860 -24239.2084420109 -0.000001588716 -24239.2084423358 -0.000000324872 -24239.2084424030 -0.000000067270 -24239.2084424052 -0.000000002146 -24239.2084424053 -0.000000000124 -24239.2084424059 -0.000000000651 -24239.2084424 14 2.413985640876e+04 -8.078919382295e+04 2.093650429747e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3351326873 LenY= 3349300521 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. PT37297.300S 2022-06-13T20:59:09.000 -483.21602 -483.21469 -483.21399 -483.21394 -62.83661 -62.83492 -62.83406 -62.83219 -62.83189 -62.82831 -62.82704 -62.82629 -62.82625 -56.54832 -56.54662 -56.54575 -56.54404 -56.54386 -56.54379 -56.54355 -56.54236 -56.54218 -56.54150 -56.54131 -56.54001 -56.53965 -56.53950 -56.53934 -56.53915 -56.53868 -56.53798 -56.53793 -56.53567 -56.53561 -56.53450 -56.53430 -56.53367 -56.53362 -56.53360 -56.53356 -14.48081 -14.47948 -14.47562 -14.47409 -14.46799 -14.45700 -10.34757 -10.34477 -10.34355 -10.34225 -10.33787 -10.33757 -10.30954 -10.30633 -10.30516 -10.28123 -10.25818 -10.25160 -10.25113 -10.24710 -10.24362 -10.23608 -8.87952 -8.87785 -8.87699 -8.87513 -8.87483 -8.87125 -8.86999 -8.86925 -8.86921 -6.84577 -6.66119 -6.65947 -6.65861 -6.65645 -6.65636 -6.65290 -6.65146 -6.65085 -6.65079 -6.64706 -6.64645 -6.64541 -6.64481 -6.64457 -6.64394 -6.64283 -6.64246 -6.64231 -6.64184 -6.63862 -6.63839 -6.63767 -6.63700 -6.63664 -6.63661 -6.63642 -6.63640 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0.28129 0.28333 0.28684 0.28781 0.29190 0.29609 0.29715 0.30442 0.30667 0.31006 0.31101 0.31417 0.31748 0.32108 0.32382 0.33073 0.33389 0.33892 0.34109 0.34456 0.34816 0.34927 0.35187 0.35335 0.35772 0.36146 0.36329 0.36536 0.36733 0.37051 0.37396 0.37483 0.38063 0.38397 0.38525 0.38660 0.39137 0.39331 0.39671 0.40269 0.40630 0.40695 0.41273 0.41424 0.41845 0.42200 0.42455 0.42715 0.42936 0.43591 0.44107 0.44225 0.44478 0.44846 0.45260 0.45323 0.45805 0.46117 0.46300 0.46864 0.47067 0.47358 0.47807 0.48021 0.48417 0.49172 0.49240 0.49548 0.50266 0.50397 0.50724 0.50961 0.51076 0.51420 0.51640 0.52203 0.52634 0.53447 0.53707 0.54518 0.54624 0.54660 0.54950 0.55365 0.55509 0.56026 0.56439 0.56814 0.57258 0.57557 0.57781 0.58215 0.58299 0.58630 0.59090 0.59603 0.59738 0.60294 0.60502 0.61285 0.61415 0.61618 0.61971 0.62448 0.63101 0.63367 0.63725 0.64820 0.65364 0.65582 0.65818 0.66068 0.66588 0.66932 0.67338 0.67945 0.68018 0.68422 0.68929 0.69066 0.69641 0.70067 0.70492 0.70999 0.71251 0.71784 0.72246 0.72930 0.72963 0.73580 0.73780 0.74263 0.75010 0.75351 0.76350 0.76951 0.77551 0.77978 0.78213 0.79015 0.79492 0.79576 0.80271 0.81047 0.81748 0.82981 0.83351 0.83597 0.84065 0.84934 0.85117 0.85583 0.86417 0.87518 0.87803 0.88550 0.89255 0.90472 0.90632 0.91351 0.91807 0.92712 0.92796 0.93233 0.93357 0.93809 0.94397 0.95073 0.95175 0.95651 0.96112 0.96440 0.96787 0.97423 0.98005 0.98745 0.99408 0.99976 1.00311 1.00913 1.01367 1.01697 1.02019 1.02060 1.02905 1.03750 1.04341 1.04946 1.05005 1.05258 1.05421 1.06184 1.06399 1.06886 1.07334 1.07885 1.08146 1.09041 1.09547 1.09750 1.10510 1.11651 1.12000 1.13018 1.13958 1.14375 1.14540 1.15249 1.15891 1.16433 1.16532 1.17058 1.17644 1.17901 1.18233 1.19101 1.19611 1.20052 1.20310 1.20470 1.21128 1.21415 1.21828 1.22154 1.22627 1.22987 1.23473 1.23878 1.24353 1.24778 1.25093 1.25739 1.26346 1.26893 1.27203 1.27342 1.28225 1.28379 1.28618 1.29108 1.29215 1.29520 1.30115 1.30308 1.30775 1.30955 1.31272 1.31503 1.31783 1.32502 1.32720 1.33466 1.34270 1.34594 1.34725 1.35112 1.35930 1.36046 1.36385 1.36987 1.37005 1.37776 1.37944 1.38630 1.39245 1.39347 1.39784 1.39881 1.40395 1.40770 1.41026 1.41261 1.41763 1.42135 1.42580 1.43036 1.43347 1.43523 1.44357 1.44514 1.44578 1.44784 1.45623 1.45903 1.46477 1.46612 1.47118 1.48013 1.48450 1.48798 1.48852 1.49015 1.49143 1.49504 1.50043 1.50189 1.50574 1.50627 1.50875 1.50933 1.51231 1.51833 1.51930 1.52048 1.52184 1.52480 1.52617 1.52863 1.52976 1.53197 1.53290 1.53434 1.53706 1.53990 1.54127 1.54258 1.54414 1.54650 1.54770 1.54941 1.55508 1.55750 1.55970 1.56307 1.56805 1.57199 1.57309 1.58005 1.58236 1.58388 1.58797 1.59203 1.59546 1.60288 1.60393 1.60642 1.61128 1.61360 1.61991 1.62097 1.62270 1.62782 1.63038 1.63435 1.63526 1.63808 1.64153 1.64359 1.64618 1.65003 1.65155 1.65279 1.65753 1.65950 1.66283 1.66591 1.66839 1.67158 1.67506 1.67953 1.68284 1.68375 1.68907 1.69131 1.69554 1.69807 1.70002 1.70326 1.70768 1.71301 1.71434 1.72253 1.72568 1.72855 1.73422 1.74139 1.74753 1.75279 1.75436 1.75834 1.76552 1.76638 1.76851 1.77037 1.77235 1.77445 1.77887 1.78330 1.78603 1.78929 1.79521 1.79917 1.80745 1.80952 1.81455 1.81569 1.82546 1.82909 1.83139 1.83625 1.84367 1.84878 1.85026 1.86042 1.86114 1.86542 1.87361 1.87462 1.87894 1.88211 1.88323 1.88685 1.88883 1.89895 1.90117 1.90583 1.90815 1.91095 1.91233 1.91861 1.92192 1.92372 1.92631 1.93200 1.93708 1.94588 1.95295 1.96039 1.96643 1.96900 1.97086 1.98248 1.99087 1.99636 1.99907 2.01228 2.01873 2.02669 2.03283 2.03446 2.05106 2.05738 2.06350 2.07963 2.08188 2.09289 2.09949 2.10791 2.11280 2.12449 2.12631 2.13032 2.14480 2.15284 2.16339 2.16896 2.18207 2.18929 2.19273 2.19551 2.21629 2.23160 2.24292 2.24644 2.26020 2.26726 2.27476 2.28675 2.28977 2.29529 2.30664 2.31169 2.31963 2.32613 2.32811 2.33692 2.34560 2.34916 2.35110 2.35537 2.36288 2.37431 2.38206 2.38314 2.40172 2.40500 2.41764 2.43031 2.43466 2.43508 2.43877 2.45250 2.47084 2.47494 2.48954 2.49192 2.50284 2.50582 2.52087 2.53358 2.54912 2.55397 2.56382 2.56964 2.57526 2.58667 2.59139 2.59404 2.60002 2.60646 2.61127 2.61393 2.61566 2.62835 2.63646 2.64235 2.65698 2.66555 2.66938 2.67549 2.67629 2.68059 2.68442 2.69259 2.69526 2.70343 2.71188 2.71455 2.72265 2.72974 2.73603 2.74431 2.74623 2.75436 2.75633 2.75694 2.76297 2.76721 2.77936 2.78197 2.78900 2.79631 2.80152 2.80752 2.81454 2.81925 2.82632 2.83213 2.83610 2.84362 2.85465 2.85576 2.86719 2.87333 2.88156 2.89705 2.90192 2.91510 2.91942 2.92608 2.93980 2.95172 2.96576 2.96743 2.98485 2.99208 2.99606 3.00541 3.01224 3.01319 3.03099 3.03827 3.04358 3.05315 3.05542 3.05983 3.06740 3.07010 3.07571 3.07644 3.08084 3.08272 3.09681 3.09890 3.10285 3.11105 3.11507 3.12924 3.12982 3.13655 3.14688 3.15060 3.15481 3.15778 3.16325 3.16652 3.17294 3.17881 3.18397 3.19475 3.20214 3.20554 3.21059 3.21326 3.22455 3.22575 3.23311 3.23488 3.23916 3.25666 3.26018 3.26999 3.27226 3.28028 3.28127 3.28766 3.29158 3.29816 3.30158 3.31612 3.32295 3.33184 3.33353 3.33739 3.34515 3.35273 3.35660 3.35735 3.36385 3.37022 3.37433 3.37636 3.38623 3.38923 3.39152 3.39799 3.40715 3.41830 3.42592 3.43055 3.43545 3.43770 3.44121 3.44254 3.45194 3.46101 3.46964 3.47393 3.48135 3.48210 3.49324 3.49951 3.50913 3.52507 3.52656 3.52907 3.53675 3.54406 3.56026 3.56666 3.58281 3.58892 3.59126 3.60384 3.62975 3.64292 3.65262 3.66036 3.66441 3.66475 3.67265 3.67956 3.71269 3.72475 3.73401 3.74162 3.74642 3.75157 3.75715 3.76717 3.77454 3.78677 3.79788 3.80239 3.81888 3.82810 3.83554 3.85263 3.86165 3.86608 3.89443 3.90406 3.91008 3.92393 3.93023 3.93612 3.98731 3.99395 4.00103 4.00571 4.00833 4.01359 4.01819 4.02420 4.02684 4.03804 4.04256 4.04500 4.04998 4.05469 4.05501 4.06497 4.07187 4.07438 4.07617 4.08246 4.08797 4.09062 4.09368 4.10251 4.10569 4.11128 4.11468 4.11794 4.12259 4.12748 4.12944 4.13291 4.13678 4.13852 4.14398 4.15247 4.15783 4.16681 4.17107 4.17697 4.18419 4.18551 4.19183 4.19444 4.19732 4.20566 4.21317 4.21690 4.21812 4.22113 4.22447 4.22825 4.23761 4.25627 4.25844 4.26161 4.27113 4.27437 4.28018 4.29975 4.30499 4.31580 4.32555 4.32626 4.37055 4.37826 4.38059 4.38241 4.38718 4.39332 4.41801 4.42284 4.43480 4.44039 4.46652 4.47809 4.50515 4.50673 4.53155 4.54454 4.56339 4.57154 4.57350 4.59242 4.60293 4.60554 4.62225 4.64670 4.64728 4.65087 4.68360 4.69392 4.71588 4.72039 4.72602 4.73296 4.74816 4.75261 4.75830 4.77188 4.81722 4.82697 4.84548 4.85009 4.85785 4.86253 4.86559 4.87510 4.88492 4.89323 4.91203 4.91770 4.93779 4.93822 4.95523 4.96416 4.99117 4.99538 5.00983 5.01504 5.02299 5.06765 5.07246 5.08955 5.09674 5.09964 5.10122 5.11071 5.12846 5.16825 5.17121 5.18221 5.19412 5.20153 5.22405 5.23797 5.24209 5.25065 5.26128 5.28658 5.29093 5.32768 5.40108 5.42411 5.44137 5.45736 5.46989 5.47518 5.50372 5.52490 5.53547 5.54748 5.59443 5.59909 5.61107 5.62444 5.63159 5.63536 5.70427 5.78071 5.79730 5.80411 5.98707 6.03791 6.05316 6.08875 6.09692 6.16560 6.91297 7.00874 7.01094 7.74860 7.75159 7.76102 7.85058 7.85745 7.86879 7.92144 7.93034 7.93644 15.63614 22.28921 22.46130 22.52359 22.52733 22.54105 22.56461 22.66581 22.70517 22.79486 22.85109 22.85463 22.87413 22.96514 22.97401 22.99008 23.10938 32.35595 32.42492 32.49531 32.72843 32.74210 32.87603 35.51812 37.03661 40.07026 59.16398 363.01821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 C C C H C H C H H H H 0.409899 0.107149 -0.370259 0.118696 -0.423694 0.098075 -0.318969 0.156800 -0.110590 0.013095 0.145551 -0.121202 0.019845 0.164870 -0.111105 0.010461 0.101183 -0.118987 0.028971 0.031461 0.035980 0.042809 0.043234 0.046970 0.042506 0.049167 0.009013 -0.420260 0.116827 0.114797 0.245507 -0.316170 -0.099357 -0.030272 0.133152 -0.260125 0.143308 -0.140118 0.114291 0.127630 0.124005 0.045854 -0.00000 0.3412 0.8516 -0.7609 1.1919 -305.4836 -303.3580 -323.0951 17.7436 -15.2788 0.8662 5.1620 7.2876 -12.4495 17.7436 -15.2788 0.8662 -15866.8374 -2080.7451 -12294.6235 -5113.7447 -364.4176 -4472.4226 -5585.9929 -831.4771 -4023.9172 35.0892 -553990.4468 -20654.5127 -328869.2820 -30069.6474 -218324.5546 -35401.7917 -27196.7339 -210717.8177 -30863.6057 -91616.6363 -155072.8406 -58654.1514 -8472.9488 -67941.5896 -14098.3918 GINC-C11-9 INGALSC 2022-06-13T00:00:00.000 0 TpBr3Ir-benzyl2-H 0 1 Version=ES64L-G16RevC.01 HF=-24239.2084424 RMSD=4.774e-09 Dipole=0.1342251,0.3350347,-0.2993608 Quadrupole=3.8377935,5.4181331,-9.2559266,13.1919273,-11.3594232,0.6440301 PG=Unknown 0 17.3897270038 2.9548088588 11.5636566304 0 17.5167587637 2.8678554398 14.6323013135 0 18.000335136 3.5688980938 13.5794058581 0 15.3330699532 1.8661703071 13.7935053458 0 15.2160017588 2.4342062178 12.56832674 0 17.5158197765 0.6296519597 13.468183025 0 17.9480892175 1.0612633247 12.2585961646 0 18.7627914029 4.5398697152 14.0702205277 0 18.7671058663 4.5027788806 15.476569954 0 17.9590776522 3.4188780546 15.7850882959 0 13.9143545338 2.4969435971 12.3113300276 0 13.1543295951 1.9739395286 13.3731251893 0 14.1106046187 1.5820822866 14.2958271061 0 18.6715469467 0.0819742289 11.7180657746 0 18.7033396494 -1.0299089425 12.5775978305 0 17.9528184181 -0.6324733916 13.6745856075 0 16.7146139541 1.5627249289 14.4156660243 0 16.5722357473 1.0115069685 15.4709620638 0 11.307365797 1.8353189515 13.5112876905 0 19.6547571949 5.6376787674 16.6484068138 0 19.5548914413 -2.6575064543 12.3072037971 0 17.5046687375 2.7986357486 17.4758952912 0 19.7137088412 5.719098216 12.9981744407 0 17.5559086869 -1.632990507 15.1874233219 0 19.5273280118 0.2255012642 10.0768999585 0 13.8079951998 0.7974219384 15.9531081815 0 13.1749241926 3.1811289795 10.7372183697 0 16.6666342228 2.5439621652 9.6261251649 0 17.2332867579 1.8856819386 8.9544173889 0 15.6019897844 2.2813696399 9.6813451041 0 17.0357090471 3.9377932223 9.6007048167 0 18.1405788248 4.4342292853 8.8270765184 0 16.4608597515 4.8111513681 10.5863032263 0 18.5866153507 5.7165693262 8.9824755803 0 18.5977907738 3.7630346989 8.0921048093 0 16.9669136919 6.1413429945 10.7205799516 0 15.447247586 4.6294324983 10.9556570849 0 17.9996682561 6.5854620164 9.9421747979 0 19.4074668795 6.0832134267 8.3582013633 0 16.4867641773 6.8138462686 11.4382992236 0 18.371967034 7.6088786163 10.0459908763 0 18.8565174053 3.1683011837 11.07841054