Gaussian 16 GINC-GALAXY012 SI091KUNI B6I5_H2O c2v ES64L-G16RevC.01 6-May-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 14 14 83 83 869 (5D, 7F) def2QZVPP 36 11 C1[X(B6H2I5O)] C2V[C2(OBBI),SGV(H2),X(B4I4)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 715.38775 -1 1 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B6I5_H2O_b3lyp_def2qzvpp_c2v/Gau-28307.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B6I5_H2O_b3lyp_def2qzvpp_c2v/" NPROC=24 MEM=90GB CHK=/nfs/user/si091kuni/g16/chk/B6I5_H2O_b3lyp_def2qzvpp_c2v.chk # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B6I5_H2O c2v Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 12 12 2 3 5 6 12 4 5 6 9 4 5 6 8 5 6 11 10 7 13 14 1.681 1.681 1.681 1.681 1.54 1.7055 1.7233 1.723 2.1495 1.7055 1.723 1.7233 2.1495 1.7055 1.7055 2.1438 2.1495 2.1495 0.9602 0.9602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 3 12 12 6 12 12 4 9 9 6 9 9 4 8 8 6 8 8 3 11 11 6 11 11 4 10 3 10 10 10 4 7 3 7 7 7 13 14 14 92.9092 133.5454 133.5454 92.9092 133.5454 133.5454 87.9492 134.0141 138.0367 90.0 134.9252 134.9709 87.9492 134.0141 138.0367 90.0 134.9709 134.9252 91.1924 134.4038 134.4038 91.1924 134.4038 134.4038 87.9492 134.0141 90.0 134.9252 134.9709 138.0367 87.9492 134.0141 90.0 134.9709 134.9252 138.0367 109.4894 109.4894 141.0212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 12 12 2 2 12 12 6 6 12 12 5 5 12 12 2 2 3 3 5 5 6 6 1 1 9 9 6 6 9 9 5 5 9 9 1 1 8 8 6 6 8 8 5 5 8 8 6 6 11 11 5 5 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 4 9 4 9 4 8 4 8 4 10 4 10 4 7 4 7 13 14 13 14 13 14 13 14 3 11 3 11 3 10 3 10 3 7 3 7 2 11 2 11 2 10 2 10 2 7 2 7 1 10 1 10 1 7 1 7 0.0 179.96 180.0 -0.04 0.0 179.96 180.0 -0.04 0.0 -179.96 180.0 0.04 0.0 -179.96 180.0 0.04 -44.994 135.006 135.006 -44.994 -135.006 44.994 44.994 -135.006 0.0 180.0 -179.9569 0.0431 0.0 176.5521 -176.5521 0.0 0.0 -176.5493 176.5493 0.0 0.0 180.0 -179.9569 0.0431 0.0 -176.5493 176.5493 0.0 0.0 176.5521 -176.5521 0.0 0.0 179.9569 180.0 -0.0431 0.0 179.9569 180.0 -0.0431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 339 222 260 273 A1 A2 B1 B2 263 180 208 218 A1 A2 B1 B2 1620 1094 1569.9330130158 7 4.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00402 0.00423 0.00696 0.00712 0.00755 0.00778 0.01101 0.01142 0.01201 0.01688 0.01716 0.01795 0.02812 0.02985 0.03063 0.03334 0.09086 0.09274 0.09480 0.09525 0.09967 0.10418 0.10543 0.11029 0.12298 0.12767 0.13136 0.13707 0.14012 0.14368 0.15178 0.16140 0.20239 0.45726 0.48947 -5.62006241e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.14358 3.16224 3.14358 3.16224 2.89994 3.28220 3.26120 3.22748 4.07726 3.18890 3.22748 3.20322 4.10519 3.28220 3.18890 4.07505 4.07726 4.10519 1.85296 1.85296 1.62016 2.49342 2.13050 1.62016 2.49341 2.13050 1.53634 2.41098 2.33580 1.56181 2.36275 2.35753 1.55965 2.11001 2.61230 1.57978 2.33527 2.29557 1.56702 2.30071 2.41169 1.56702 2.30071 2.41169 1.53634 2.41098 1.56181 2.36275 2.35753 2.33580 1.55965 2.11001 1.57978 2.33527 2.29557 2.61230 1.82728 1.82728 1.84942 -0.00319 -3.13284 2.80745 -0.32220 0.00328 3.10692 -2.90469 0.19895 0.00319 3.13284 -2.80745 0.32220 -0.00328 -3.10692 2.90468 -0.19895 -1.13697 -3.07896 1.61160 -0.33039 3.07895 1.13696 0.33039 -1.61160 0.00316 3.06268 3.13370 -0.08996 -0.00000 -3.09483 3.09483 -0.00000 0.00000 -2.75768 -3.09507 0.43043 -0.00314 -3.05298 -3.08020 0.15315 0.00000 3.09507 2.75768 -0.43043 -0.00000 2.77216 -2.77215 0.00000 -0.00316 -3.13370 -3.06268 0.08996 0.00314 3.08020 3.05298 -0.15315 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.14358 3.16224 3.14358 3.16224 2.89994 3.28220 3.26120 3.22748 4.07726 3.18890 3.22748 3.20322 4.10519 3.28220 3.18890 4.07505 4.07726 4.10519 1.85297 1.85297 1.62016 2.49341 2.13050 1.62016 2.49341 2.13050 1.53634 2.41098 2.33580 1.56181 2.36275 2.35753 1.55965 2.11001 2.61230 1.57978 2.33527 2.29557 1.56702 2.30070 2.41169 1.56702 2.30071 2.41169 1.53634 2.41098 1.56181 2.36275 2.35753 2.33580 1.55965 2.11001 1.57978 2.33527 2.29557 2.61230 1.82728 1.82728 1.84942 -0.00319 -3.13284 2.80745 -0.32220 0.00328 3.10692 -2.90469 0.19895 0.00319 3.13284 -2.80745 0.32220 -0.00328 -3.10692 2.90469 -0.19895 -1.13697 -3.07896 1.61159 -0.33039 3.07895 1.13696 0.33039 -1.61160 0.00316 3.06268 3.13370 -0.08996 -0.00000 -3.09483 3.09483 -0.00000 0.00000 -2.75768 -3.09507 0.43043 -0.00314 -3.05298 -3.08020 0.15315 0.00000 3.09507 2.75768 -0.43043 -0.00000 2.77215 -2.77215 0.00000 -0.00316 -3.13370 -3.06268 0.08996 0.00314 3.08020 3.05298 -0.15315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.006883e-13 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 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 12 12 2 3 5 6 12 4 5 6 9 4 5 6 8 5 6 11 10 7 13 14 1.6635 1.6734 1.6635 1.6734 1.5346 1.7369 1.7258 1.7079 2.1576 1.6875 1.7079 1.6951 2.1724 1.7369 1.6875 2.1564 2.1576 2.1724 0.9805 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 3 12 12 6 12 12 4 9 9 6 9 9 4 8 8 6 8 8 3 11 11 6 11 11 4 10 3 10 10 10 4 7 3 7 7 7 13 14 14 92.8285 142.8623 122.0687 92.8285 142.862 122.0689 88.0258 138.1392 133.8313 89.4854 135.3756 135.0766 89.3614 120.8946 149.6739 90.5146 133.801 131.5264 89.7837 131.8207 138.1796 89.7837 131.8207 138.1796 88.0258 138.1391 89.4854 135.3757 135.0766 133.8314 89.3614 120.8947 90.5146 133.8011 131.5264 149.6737 104.6954 104.6953 105.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 12 12 2 2 12 12 6 6 12 12 5 5 12 12 2 2 3 3 5 5 6 6 1 1 9 9 6 6 9 9 5 5 9 9 1 1 8 8 6 6 8 8 5 5 8 8 6 6 11 11 5 5 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 4 9 4 9 4 8 4 8 4 10 4 10 4 7 4 7 13 14 13 14 13 14 13 14 3 11 3 11 3 10 3 10 3 7 3 7 2 11 2 11 2 10 2 10 2 7 2 7 1 10 1 10 1 7 1 -0.1827 -179.4984 160.8552 -18.4606 0.1879 178.0134 -166.4265 11.399 0.1827 179.4983 -160.8549 18.4608 -0.1879 -178.0133 166.4262 -11.3992 -65.1435 -176.4112 92.3377 -18.93 176.4108 65.1431 18.93 -92.3377 0.1809 175.4786 179.5479 -5.1544 0.0 -177.3206 177.3205 -0.0002 0.0 -158.0035 -177.3345 24.662 -0.1798 -174.9228 -176.4824 8.7746 0.0 177.3347 158.0033 -24.662 0.0 158.8328 -158.8327 0.0002 -0.1809 -179.5479 -175.4786 5.1545 0.1798 176.4823 174.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; 0.000000 1.681037 0.000000 1.681037 2.436927 0.000000 2.351480 1.705512 1.705512 0.000000 1.681037 1.723346 1.722988 1.705512 0.000000 1.681037 1.722988 1.723346 1.705512 2.436927 0.000000 3.530944 3.581049 3.580791 3.602903 4.585377 2.149487 0.000000 3.530944 4.585377 2.149487 3.602903 3.581049 3.580791 4.759211 0.000000 3.530944 2.149487 4.585377 3.602903 3.580791 3.581049 4.761275 6.732000 0.000000 3.530944 3.580791 3.581049 3.602903 2.149487 4.585377 6.732000 4.761275 4.759211 0.000000 4.495278 3.552648 3.552648 2.143798 3.552648 3.552648 4.804777 4.804777 4.804777 4.804777 0.000000 1.540000 2.960486 2.960486 3.891480 2.960486 2.960486 4.257258 4.257258 4.257258 4.257258 6.035278 0.000000 2.068858 3.139291 3.602072 4.307986 3.602072 3.139291 4.050724 5.002397 4.050724 5.002397 6.419751 0.960165 0.000000 2.068858 3.602072 3.139291 4.307986 3.139291 3.602072 5.002397 4.050724 5.002397 4.050724 6.419751 0.960165 1.810302 0.000000 B6H2I5O(1-) C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; 0.1164060 0.1163837 0.0868627 -19.18407 -6.70715 -6.70715 -6.70715 -6.70715 -6.69398 -6.64504 -6.62530 -6.62494 -6.62494 -6.62460 -6.61975 -4.72859 -4.72859 -4.72859 -4.72859 -4.72181 -4.72181 -4.72181 -4.72181 -4.72148 -4.72148 -4.72148 -4.72148 -4.71563 -4.70840 -4.70835 -1.77766 -1.77766 -1.77766 -1.77766 -1.77509 -1.77509 -1.77509 -1.77509 -1.77480 -1.77480 -1.77480 -1.77480 -1.76888 -1.76888 -1.76888 -1.76888 -1.76888 -1.76888 -1.76888 -1.76888 -1.76470 -1.76190 -1.76186 -1.75554 -1.75554 -1.07124 -0.64334 -0.63791 -0.57121 -0.57108 -0.56660 -0.56409 -0.55607 -0.50191 -0.38977 -0.35711 -0.34572 -0.32960 -0.25819 -0.23883 -0.20384 -0.19675 -0.19479 -0.19465 -0.19169 -0.18655 -0.15106 -0.14602 -0.14578 -0.14356 -0.13848 -0.13410 -0.13375 -0.10217 -0.09859 -0.09481 0.02138 0.08081 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0.77527 0.79099 0.79963 0.80119 0.80291 0.80866 0.81275 0.81549 0.81921 0.81998 0.82671 0.83081 0.83658 0.83956 0.84504 0.84513 0.85002 0.86044 0.86775 0.87744 0.89119 0.89274 0.89349 0.92189 0.92579 0.92980 0.93273 0.94054 0.94746 0.95131 0.95198 0.95362 0.95453 0.95653 0.96246 0.96834 0.97346 0.97666 0.97898 0.98316 0.99364 0.99842 0.99990 1.00428 1.01139 1.01404 1.01667 1.01721 1.01980 1.02025 1.04109 1.04381 1.04710 1.05198 1.05460 1.05957 1.06361 1.07308 1.07317 1.07488 1.08325 1.08715 1.09140 1.09168 1.10493 1.10832 1.10850 1.11014 1.12313 1.12547 1.12850 1.12895 1.13826 1.14910 1.14943 1.16779 1.18298 1.21075 1.21113 1.21183 1.22454 1.22499 1.24018 1.24740 1.25168 1.27018 1.27111 1.28222 1.28382 1.29108 1.29615 1.30051 1.30778 1.31409 1.34758 1.35464 1.35870 1.36094 1.36202 1.37708 1.38374 1.38412 1.38515 1.38543 1.39259 1.40211 1.40451 1.40753 1.41423 1.41959 1.42603 1.43399 1.43501 1.43960 1.44203 1.44299 1.44381 1.45080 1.45186 1.45315 1.45567 1.45665 1.48056 1.48820 1.48961 1.49605 1.49819 1.51771 1.52302 1.53812 1.53848 1.54234 1.55128 1.55181 1.55898 1.55984 1.56997 1.57552 1.58786 1.59298 1.59648 1.59813 1.59953 1.60688 1.61421 1.61879 1.62785 1.62925 1.63061 1.64217 1.64352 1.65373 1.65680 1.65772 1.67067 1.68322 1.69288 1.70479 1.71610 1.72903 1.74755 1.74850 1.75992 1.76056 1.76059 1.76806 1.77667 1.77943 1.78960 1.79609 1.79815 1.80068 1.80763 1.81684 1.82476 1.83467 1.83737 1.86045 1.86492 1.86764 1.87654 1.91755 1.92976 1.93549 1.94262 1.94413 1.95115 1.95338 1.95534 1.96322 1.96642 1.97022 1.97051 1.97667 1.97917 1.98309 1.98763 1.99092 1.99115 1.99627 1.99769 2.01807 2.01874 2.03066 2.03668 2.03789 2.03992 2.05298 2.05404 2.05654 2.06433 2.08199 2.08501 2.08864 2.09403 2.11227 2.11276 2.13722 2.14049 2.15446 2.19019 2.20224 2.20298 2.21649 2.23016 2.23710 2.23721 2.25147 2.25495 2.25676 2.26756 2.29272 2.29931 2.31693 2.31744 2.34529 2.35425 2.35898 2.35980 2.40470 2.40864 2.42607 2.44294 2.45157 2.45632 2.46388 2.46552 2.47662 2.47723 2.51227 2.51670 2.51697 2.53326 2.53522 2.54497 2.54700 2.54992 2.54998 2.55853 2.58128 2.59191 2.61519 2.67325 2.69972 2.70214 2.71752 2.73482 2.74156 2.74359 2.74621 2.75872 2.78124 2.78239 2.78387 2.78492 2.78531 2.79053 2.80592 2.80763 2.81144 2.82238 2.82301 2.83998 2.84202 2.85259 2.86991 2.87802 2.88603 2.89109 2.90770 2.92976 2.99275 2.99477 3.00378 3.08176 3.08943 3.10109 3.11927 3.15552 3.16002 3.16606 3.16863 3.17216 3.17235 3.19146 3.19355 3.19819 3.20119 3.21479 3.22170 3.22232 3.22640 3.23714 3.25928 3.27592 3.29359 3.29747 3.30606 3.32940 3.35032 3.35767 3.36309 3.36565 3.37424 3.37986 3.38038 3.38444 3.38509 3.38534 3.39082 3.39393 3.39819 3.40054 3.40109 3.40673 3.40892 3.40940 3.41321 3.43081 3.43291 3.43977 3.44820 3.44853 3.44916 3.45947 3.46315 3.46614 3.47097 3.47450 3.47951 3.48998 3.49472 3.49966 3.50154 3.51609 3.52379 3.54186 3.55343 3.55727 3.56511 3.56675 3.58130 3.58934 3.59387 3.59712 3.61414 3.62215 3.64994 3.65410 3.65496 3.66187 3.67023 3.67709 3.69254 3.69825 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14.92550 14.93163 15.01025 15.02117 15.39188 16.28276 17.27144 19.82154 20.40920 20.43751 20.48451 20.71828 20.90195 39.76147 39.76266 39.76578 39.76634 39.77032 39.77092 39.77378 39.78386 39.78930 39.79207 39.91450 39.93819 39.93959 40.02975 40.04586 49.18666 79.26893 79.38814 79.39561 79.48374 79.49363 102.67759 103.26500 103.29673 103.33725 103.55610 103.74832 254.34591 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 B B B B B B I I I I I O H H -0.473692 0.183907 0.183907 0.079547 0.183907 0.183907 -0.313636 -0.313636 -0.313636 -0.313636 -0.321051 -0.376984 0.305549 0.305549 -1.00000 -0.0000 0.0000 -7.1629 7.1629 -213.4776 -210.2605 -168.3541 0.0000 0.0000 0.0000 -16.1135 -12.8965 29.0100 0.0000 0.0000 0.0000 -0.0000 -0.0000 -90.7851 0.0000 -0.0000 35.5992 -0.0000 -0.0000 21.2547 -0.0000 -4378.8562 -4393.8772 -2078.1524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1497.7099 -1155.2692 -1103.0984 0.0000 0.0000 -0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; 0.000000 1.663512 0.000000 1.673384 2.417069 0.000000 2.363241 1.736868 1.687496 0.000000 1.663512 1.725751 1.707909 1.736868 0.000000 1.673384 1.707909 1.695071 1.687496 2.417069 0.000000 3.354474 3.573828 3.531991 3.727644 4.546250 2.172371 0.000000 3.354473 4.546250 2.172372 3.727645 3.573828 3.531992 4.575482 0.000000 3.573330 2.157592 4.574023 3.586420 3.596332 3.576375 4.785181 6.696750 0.000000 3.573329 3.596333 3.576374 3.586422 2.157592 4.574023 6.696751 4.785177 4.796987 0.000000 4.515756 3.558341 3.594661 2.156425 3.558341 3.594661 5.184457 5.184459 4.671428 4.671431 0.000000 1.534582 3.031885 2.807488 3.860324 3.031883 2.807490 3.660495 3.660487 4.538142 4.538135 6.016191 0.000000 2.019865 3.282706 3.187259 4.128686 3.671289 2.739425 2.980304 4.005815 4.642057 5.390720 6.239307 0.980547 0.000000 2.019864 3.671289 2.739420 4.128683 3.282700 3.187260 4.005824 2.980293 5.390724 4.642045 6.239303 0.980547 1.565826 0.000000 B6H2I5O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; 0.1181929 0.1127406 0.0863828 = 4.99D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1) (A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A2)|(A2)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(B1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(A1)|(A2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(A1)|(A2)|(A2)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(A2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A2)|(B1)|(A2)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(A2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(A2)|(A2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 21 vectors produced by pass 0 Test12= 2.72D-13 4.17D-09 XBig12= 1.35D-01 9.77D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.72D-13 4.17D-09 XBig12= 7.78D-02 6.73D-02. 21 vectors produced by pass 2 Test12= 2.72D-13 4.17D-09 XBig12= 7.06D-03 1.63D-02. 21 vectors produced by pass 3 Test12= 2.72D-13 4.17D-09 XBig12= 5.12D-04 3.49D-03. 21 vectors produced by pass 4 Test12= 2.72D-13 4.17D-09 XBig12= 3.20D-05 6.22D-04. 21 vectors produced by pass 5 Test12= 2.72D-13 4.17D-09 XBig12= 8.85D-07 1.46D-04. 21 vectors produced by pass 6 Test12= 2.72D-13 4.17D-09 XBig12= 1.41D-08 2.06D-05. 21 vectors produced by pass 7 Test12= 2.72D-13 4.17D-09 XBig12= 2.02D-10 2.38D-06. 18 vectors produced by pass 8 Test12= 2.72D-13 4.17D-09 XBig12= 2.42D-12 2.75D-07. 8 vectors produced by pass 9 Test12= 2.72D-13 4.17D-09 XBig12= 2.35D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 194 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5 5 5 5 5 5 53 53 53 53 53 8 1 1 -0.000000000 -0.000000000 0.001590397 0.006640361 -0.003855046 -0.001227142 -0.006640361 0.003855046 -0.001227142 -0.000000000 0.000000000 -0.003113339 -0.006640361 -0.003855046 -0.001227142 0.006640361 0.003855046 -0.001227142 -0.002162294 -0.001908380 -0.000639813 0.002162294 -0.001908380 -0.000639813 -0.002162294 0.001908380 -0.000639813 0.002162294 0.001908380 -0.000639813 0.000000000 0.000000000 0.003492678 0.000000000 0.000000000 0.054209124 0.009845846 -0.000000000 -0.024355520 -0.009845846 0.000000000 -0.024355520 0.054209124 0.010488166 4 -1714.99724758 PT1527805.400S Thu May 7 10:59:43 2020 1-A1. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B I I I I I O -0.473692 0.183907 0.183907 0.079547 0.183907 0.183907 -0.313636 -0.313636 -0.313636 -0.313636 -0.321051 0.234114 -1.00000 -19.17855 -6.72494 -6.72494 -6.70437 -6.70437 -6.69941 -6.64462 -6.63211 -6.63163 -6.63158 -6.62824 -6.62787 -4.74596 -4.74596 -4.74026 -4.74026 -4.73902 -4.73902 -4.72599 -4.72599 -4.72110 -4.71882 -4.71882 -4.71873 -4.71873 -4.71379 -4.71378 -1.79503 -1.79503 -1.79308 -1.79308 -1.79199 -1.79199 -1.78700 -1.78700 -1.78697 -1.78697 -1.77499 -1.77499 -1.77227 -1.77227 -1.77219 -1.77219 -1.77009 -1.76730 -1.76730 -1.76594 -1.76594 -1.76593 -1.76593 -1.76092 -1.76092 -1.06496 -0.65238 -0.58770 -0.58455 -0.56577 -0.56442 -0.56203 -0.56084 -0.50254 -0.40998 -0.36236 -0.35709 -0.33078 -0.26408 -0.24444 -0.21109 -0.20453 -0.19948 -0.19738 -0.19538 -0.19233 -0.16240 -0.15667 -0.15635 -0.15187 -0.13947 -0.13692 -0.13634 -0.10821 -0.10774 -0.10127 0.04565 0.07426 0.10408 0.11405 0.11648 0.12579 0.12634 0.13021 0.14437 0.14794 0.15738 0.15777 0.16306 0.16500 0.17771 0.18076 0.18185 0.19759 0.19833 0.20228 0.21476 0.21682 0.21906 0.22086 0.22329 0.22846 0.22952 0.23033 0.23299 0.23631 0.23647 0.23974 0.24068 0.24162 0.25721 0.25960 0.27234 0.27690 0.28085 0.28358 0.28756 0.29520 0.30574 0.30990 0.31152 0.32388 0.32622 0.33205 0.33349 0.34099 0.35809 0.36564 0.36869 0.36958 0.37089 0.37220 0.37454 0.38111 0.38389 0.39382 0.39769 0.39868 0.40266 0.40574 0.40904 0.41642 0.41876 0.42828 0.43169 0.43894 0.44801 0.44836 0.45886 0.46267 0.46609 0.47848 0.48121 0.48786 0.48934 0.50023 0.50107 0.50507 0.50657 0.51737 0.52147 0.52415 0.52746 0.52961 0.53536 0.53553 0.54334 0.54466 0.54773 0.55826 0.56007 0.59709 0.60495 0.61440 0.62050 0.62111 0.62608 0.62774 0.64797 0.64888 0.65296 0.67985 0.68390 0.68653 0.69317 0.70237 0.70433 0.71695 0.71753 0.72535 0.73093 0.73184 0.73979 0.74208 0.74290 0.74734 0.74983 0.75284 0.75569 0.76011 0.76708 0.77284 0.77435 0.77955 0.78349 0.78501 0.79828 0.80514 0.80662 0.81142 0.81348 0.81640 0.81884 0.82047 0.82610 0.82652 0.83303 0.83714 0.84169 0.84465 0.85717 0.86844 0.87033 0.88167 0.90224 0.90373 0.90707 0.91514 0.92319 0.92734 0.92760 0.93526 0.95029 0.95398 0.95523 0.95722 0.96466 0.96588 0.97016 0.97072 0.98485 0.98638 0.98774 0.98984 1.00037 1.00137 1.00454 1.00456 1.01033 1.01090 1.02425 1.02460 1.02750 1.03484 1.03690 1.03935 1.04327 1.04405 1.05250 1.06724 1.07342 1.07993 1.08087 1.08537 1.09707 1.09780 1.10255 1.10745 1.11002 1.11453 1.12208 1.12707 1.12874 1.13592 1.14193 1.14630 1.16116 1.16512 1.17904 1.18364 1.19241 1.20389 1.20668 1.21651 1.23222 1.24555 1.24906 1.25441 1.25588 1.25916 1.26507 1.28203 1.28681 1.28683 1.30535 1.31399 1.31525 1.32931 1.33307 1.33413 1.34178 1.34885 1.36376 1.37069 1.38345 1.38586 1.39423 1.39646 1.39995 1.40515 1.40939 1.41126 1.41762 1.42119 1.42690 1.43122 1.43235 1.43772 1.43783 1.44302 1.44849 1.45138 1.46140 1.46347 1.47325 1.47665 1.47678 1.48057 1.49163 1.49748 1.50339 1.50753 1.51540 1.51737 1.53161 1.53265 1.53525 1.55870 1.56184 1.56292 1.57737 1.58696 1.58976 1.59737 1.60391 1.60631 1.61202 1.61225 1.61809 1.62107 1.62519 1.63322 1.63685 1.64313 1.65213 1.65277 1.65426 1.67583 1.68879 1.68909 1.70551 1.71074 1.72647 1.73143 1.73396 1.74633 1.75169 1.75597 1.76200 1.78332 1.78486 1.78988 1.80010 1.80264 1.80794 1.81506 1.81513 1.82423 1.83701 1.85348 1.86273 1.89731 1.90335 1.90703 1.91024 1.92518 1.93701 1.94032 1.94142 1.95610 1.95662 1.95792 1.96162 1.96395 1.96446 1.96857 1.97485 1.98093 1.98151 1.98301 1.99055 1.99731 2.00653 2.01372 2.01931 2.02074 2.02765 2.03387 2.03531 2.05245 2.05861 2.05865 2.07172 2.07218 2.08175 2.08562 2.09594 2.09669 2.10539 2.12667 2.12882 2.15435 2.15785 2.17373 2.18861 2.19978 2.20985 2.22194 2.23071 2.23330 2.25326 2.25400 2.26435 2.29041 2.29252 2.30587 2.31063 2.31844 2.31933 2.36563 2.37682 2.38799 2.39165 2.40784 2.40786 2.41834 2.42065 2.42734 2.45042 2.46610 2.46899 2.47639 2.50591 2.51473 2.52115 2.52818 2.54182 2.54665 2.56748 2.56932 2.59073 2.59162 2.60542 2.61965 2.66376 2.67145 2.67756 2.70173 2.70286 2.70896 2.71890 2.73587 2.74534 2.75053 2.75183 2.76305 2.77309 2.78163 2.78678 2.79485 2.79726 2.80279 2.81642 2.82456 2.83168 2.84106 2.84839 2.86405 2.87272 2.88491 2.90957 2.91271 2.93557 2.96711 2.97133 3.00932 3.02065 3.04842 3.07411 3.08420 3.12738 3.13606 3.13632 3.15091 3.16232 3.16658 3.17076 3.17749 3.19525 3.19839 3.20547 3.21128 3.21176 3.21783 3.23132 3.23625 3.24300 3.25626 3.27289 3.28389 3.28476 3.29629 3.31308 3.31794 3.34319 3.34573 3.35389 3.36085 3.36263 3.37248 3.37353 3.38547 3.38612 3.39409 3.39613 3.40214 3.40578 3.40963 3.41334 3.41580 3.41692 3.42849 3.43659 3.43909 3.44207 3.44432 3.45149 3.45307 3.45880 3.46638 3.47004 3.47685 3.48451 3.48552 3.49854 3.50580 3.50751 3.52482 3.53317 3.53923 3.55536 3.56253 3.56789 3.56934 3.57313 3.59177 3.59466 3.59970 3.60787 3.62471 3.62629 3.63531 3.64243 3.65697 3.65817 3.68385 3.70287 3.71071 3.71789 3.72816 3.73398 3.74472 3.75636 3.76077 3.76498 3.76828 3.78807 3.81775 3.81884 3.84863 3.85451 3.85979 3.87645 3.88022 3.88575 3.91197 3.92954 3.94181 3.94760 3.96488 3.97539 3.99131 3.99300 4.02138 4.02325 4.03271 4.05692 4.07258 4.08211 4.11026 4.11051 4.15002 4.16894 4.18830 4.19048 4.20080 4.21055 4.21246 4.22654 4.23365 4.24006 4.24779 4.26632 4.27212 4.27983 4.28799 4.29863 4.31270 4.31978 4.32052 4.33586 4.35512 4.36590 4.37435 4.40449 4.41276 4.43071 4.46583 4.46688 4.47227 4.49071 4.50322 4.52207 4.52348 4.53907 4.56587 4.58108 4.59327 4.59848 4.61231 4.68014 4.68248 4.71344 4.72690 4.75170 4.75425 4.79435 4.82064 4.83434 4.84678 4.88041 4.88202 4.93510 4.94374 4.94536 4.98492 4.98610 4.98818 5.01341 5.03313 5.06187 5.06208 5.07959 5.08162 5.09359 5.16523 5.19095 5.19253 5.22080 5.24341 5.26884 5.27822 5.27835 5.32302 5.35748 5.41175 5.46977 5.47393 5.49089 5.51119 5.52034 5.53780 5.54393 5.57020 5.60021 5.65112 5.70000 5.71163 5.73847 5.75587 5.77407 5.78409 5.79083 5.80108 5.81963 5.84330 5.86188 5.88113 5.91310 5.95732 5.96994 5.98938 6.00610 6.00889 6.03575 6.05082 6.08568 6.12849 6.21529 6.25767 6.29734 6.32646 6.45862 6.48928 6.49572 6.61124 6.63109 6.67692 6.71171 6.74719 6.75842 6.76524 6.84592 6.84946 6.94651 7.17264 7.28243 7.28850 7.29638 7.34680 7.36639 7.36891 7.39930 7.46324 7.51635 7.60123 7.67384 7.67577 7.68142 7.79854 8.03254 8.14585 8.20863 8.31234 8.34178 8.34851 8.47615 8.58071 8.68296 8.77317 8.88856 9.01414 9.06296 9.13138 9.91866 10.14884 10.40487 10.52211 10.75556 10.78448 11.10506 11.34662 11.51274 11.52033 11.52917 11.52983 11.53470 11.53606 11.53670 11.53821 11.54372 11.54942 11.55134 11.57106 11.58040 11.59059 11.59186 11.59630 11.60854 11.60922 11.62486 11.63629 11.64381 11.65420 11.68153 11.70799 11.70971 11.71452 11.71702 11.72283 11.72756 11.75368 11.75760 11.76578 11.81033 11.82121 11.83350 11.84420 11.91292 11.91459 12.00371 12.10464 12.15527 12.25844 12.74734 12.76509 13.33063 13.65440 13.82004 13.94904 14.74050 14.81891 14.92070 14.93041 14.99092 14.99547 16.44044 16.56069 19.78366 20.33179 20.38063 20.50666 20.68812 20.86650 39.74672 39.75108 39.75231 39.75340 39.76649 39.76938 39.77248 39.77903 39.78239 39.78632 39.89763 39.92057 39.92688 39.99878 40.00295 48.86037 79.25443 79.37900 79.39950 79.45810 79.47436 102.63130 103.16944 103.22817 103.36281 103.52596 103.70896 253.98423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 B B B B B B I I I I I O H H -0.411345 0.202431 0.243734 0.073241 0.202431 0.243731 -0.378013 -0.378014 -0.312660 -0.312660 -0.313202 -0.383571 0.261950 0.261949 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 463.034 -0.000 465.999 -0.000 0.000 423.852 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9126 -0.0000 -3.9879 5.5868 -203.7168 -207.9062 -185.6346 0.0000 10.2815 0.0000 -4.6309 -8.8203 13.4512 0.0000 10.2815 0.0000 10.4722 0.0000 -17.7891 -0.9043 -0.0001 2.2353 -36.5540 -0.0001 23.5479 -0.0000 -4522.4993 -4234.3505 -2393.4994 0.0001 27.0351 0.0004 0.0000 59.5010 -0.0002 -1480.3827 -1107.5443 -1103.5765 0.0001 10.9856 -0.0000 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(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(A1)|(A1)|(B1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(B1)|(A1) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1714.9972476 4.567E-9 8.527E-7 -6.5575866,-6.8495337,13.4071204,0.0028441,0.0460283,1.0148909 C01 [X(B6H2I5O1)] -0.0034956 -0.8580749 -2.0236098 0.000000145 -0.000000555 -0.000000035 0.000000008 0.000000390 -0.000000637 0.000000009 0.000000371 0.000000562 0.000000097 0.000001101 -0.000000063 0.000000024 0.000000267 -0.000000653 -0.000000022 0.000000253 0.000000475 -0.000000034 -0.000000243 0.000001531 -0.000000023 -0.000000191 0.000001541 -0.000000057 0.000000454 -0.000001777 -0.000000050 0.000000416 -0.000001754 -0.000000025 0.000002667 -0.000000065 -0.000000228 -0.000001440 0.000000027 -0.000000049 -0.000001687 0.000000444 0.000000205 -0.000001803 0.000000405 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY012 SI091KUNI B6I5_H2O c2v ES64L-G16RevC.01 36 C1[X(B6H2I5O)] RB3LYP def2QZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; B6I5_H2O c2v Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 12 12 2 3 5 6 12 4 5 6 9 4 5 6 8 5 6 11 10 7 13 14 1.6635 1.6734 1.6635 1.6734 1.5346 1.7369 1.7258 1.7079 2.1576 1.6875 1.7079 1.6951 2.1724 1.7369 1.6875 2.1564 2.1576 2.1724 0.9805 0.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 3 12 12 6 12 12 4 9 9 6 9 9 4 8 8 6 8 8 3 11 11 6 11 11 4 10 3 10 10 10 4 7 3 7 7 7 13 14 14 92.8285 142.8623 122.0687 92.8285 142.862 122.0689 88.0258 138.1392 133.8313 89.4854 135.3756 135.0766 89.3614 120.8946 149.6739 90.5146 133.801 131.5264 89.7837 131.8207 138.1796 89.7837 131.8207 138.1796 88.0258 138.1391 89.4854 135.3757 135.0766 133.8314 89.3614 120.8947 90.5146 133.8011 131.5264 149.6737 104.6954 104.6953 105.9638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 12 12 2 2 12 12 6 6 12 12 5 5 12 12 2 2 3 3 5 5 6 6 1 1 9 9 6 6 9 9 5 5 9 9 1 1 8 8 6 6 8 8 5 5 8 8 6 6 11 11 5 5 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 4 9 4 9 4 8 4 8 4 10 4 10 4 7 4 7 13 14 13 14 13 14 13 14 3 11 3 11 3 10 3 10 3 7 3 7 2 11 2 11 2 10 2 10 2 7 2 7 1 10 1 10 1 7 1 7 -0.1827 -179.4984 160.8552 -18.4606 0.1879 178.0134 -166.4265 11.399 0.1827 179.4983 -160.8549 18.4608 -0.1879 -178.0133 166.4262 -11.3992 -65.1435 -176.4112 92.3377 -18.93 176.4108 65.1431 18.93 -92.3377 0.1809 175.4786 179.5479 -5.1544 0.0 -177.3206 177.3205 -0.0002 0.0 -158.0035 -177.3345 24.662 -0.1798 -174.9228 -176.4824 8.7746 0.0 177.3347 158.0033 -24.662 0.0 158.8328 -158.8327 0.0002 -0.1809 -179.5479 -175.4786 5.1545 0.1798 176.4823 174.9228 -8.7746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00380 0.00387 0.00680 0.00727 0.00765 0.00820 0.01077 0.01140 0.01306 0.01731 0.01737 0.01916 0.03012 0.03068 0.03238 0.03421 0.08974 0.09050 0.09332 0.09587 0.10298 0.11011 0.11144 0.11254 0.12735 0.13082 0.13131 0.13553 0.14144 0.14429 0.14689 0.15719 0.21450 0.44132 0.45066 Angle between quadratic step and forces= 71.10 degrees. 1 2 0.00000171 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.14358 3.16224 3.14358 3.16224 2.89994 3.28220 3.26120 3.22748 4.07726 3.18890 3.22748 3.20322 4.10519 3.28220 3.18890 4.07505 4.07726 4.10519 1.85296 1.85296 1.62016 2.49342 2.13050 1.62016 2.49341 2.13050 1.53634 2.41098 2.33580 1.56181 2.36275 2.35753 1.55965 2.11001 2.61230 1.57978 2.33527 2.29557 1.56702 2.30071 2.41169 1.56702 2.30071 2.41169 1.53634 2.41098 1.56181 2.36275 2.35753 2.33580 1.55965 2.11001 1.57978 2.33527 2.29557 2.61230 1.82728 1.82728 1.84942 -0.00319 -3.13284 2.80745 -0.32220 0.00328 3.10692 -2.90469 0.19895 0.00319 3.13284 -2.80745 0.32220 -0.00328 -3.10692 2.90468 -0.19895 -1.13697 -3.07896 1.61160 -0.33039 3.07895 1.13696 0.33039 -1.61160 0.00316 3.06268 3.13370 -0.08996 -0.00000 -3.09483 3.09483 -0.00000 0.00000 -2.75768 -3.09507 0.43043 -0.00314 -3.05298 -3.08020 0.15315 0.00000 3.09507 2.75768 -0.43043 -0.00000 2.77216 -2.77215 0.00000 -0.00316 -3.13370 -3.06268 0.08996 0.00314 3.08020 3.05298 -0.15315 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.14358 3.16224 3.14358 3.16224 2.89994 3.28220 3.26120 3.22748 4.07726 3.18890 3.22748 3.20322 4.10519 3.28220 3.18890 4.07505 4.07726 4.10519 1.85297 1.85297 1.62016 2.49342 2.13050 1.62016 2.49342 2.13050 1.53634 2.41098 2.33580 1.56181 2.36275 2.35753 1.55965 2.11001 2.61230 1.57978 2.33527 2.29557 1.56702 2.30070 2.41169 1.56702 2.30070 2.41169 1.53634 2.41098 1.56181 2.36275 2.35753 2.33580 1.55965 2.11001 1.57978 2.33527 2.29557 2.61230 1.82728 1.82728 1.84942 -0.00319 -3.13284 2.80745 -0.32220 0.00328 3.10692 -2.90469 0.19895 0.00319 3.13284 -2.80745 0.32220 -0.00328 -3.10692 2.90469 -0.19895 -1.13697 -3.07895 1.61160 -0.33039 3.07895 1.13696 0.33039 -1.61160 0.00316 3.06268 3.13370 -0.08996 0.00000 -3.09483 3.09483 -0.00000 -0.00000 -2.75768 -3.09507 0.43044 -0.00314 -3.05298 -3.08020 0.15315 -0.00000 3.09507 2.75768 -0.43043 0.00000 2.77215 -2.77215 -0.00000 -0.00316 -3.13370 -3.06268 0.08996 0.00314 3.08020 3.05298 -0.15315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.034921e-12 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 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 12 12 2 3 5 6 12 4 5 6 9 4 5 6 8 5 6 11 10 7 13 14 1.6635 1.6734 1.6635 1.6734 1.5346 1.7369 1.7258 1.7079 2.1576 1.6875 1.7079 1.6951 2.1724 1.7369 1.6875 2.1564 2.1576 2.1724 0.9805 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 3 12 12 6 12 12 4 9 9 6 9 9 4 8 8 6 8 8 3 11 11 6 11 11 4 10 3 10 10 10 4 7 3 7 7 7 13 14 14 92.8285 142.8623 122.0687 92.8285 142.862 122.0689 88.0258 138.1392 133.8313 89.4854 135.3756 135.0766 89.3614 120.8946 149.6739 90.5146 133.801 131.5264 89.7837 131.8207 138.1796 89.7837 131.8207 138.1796 88.0258 138.1391 89.4854 135.3757 135.0766 133.8314 89.3614 120.8947 90.5146 133.8011 131.5264 149.6737 104.6954 104.6953 105.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 12 12 2 2 12 12 6 6 12 12 5 5 12 12 2 2 3 3 5 5 6 6 1 1 9 9 6 6 9 9 5 5 9 9 1 1 8 8 6 6 8 8 5 5 8 8 6 6 11 11 5 5 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 4 9 4 9 4 8 4 8 4 10 4 10 4 7 4 7 13 14 13 14 13 14 13 14 3 11 3 11 3 10 3 10 3 7 3 7 2 11 2 11 2 10 2 10 2 7 2 7 1 10 1 10 1 7 1 -0.1827 -179.4984 160.8552 -18.4606 0.1879 178.0134 -166.4265 11.399 0.1827 179.4983 -160.8549 18.4608 -0.1879 -178.0133 166.4262 -11.3992 -65.1435 -176.4112 92.3377 -18.93 176.4108 65.1431 18.93 -92.3377 0.1809 175.4786 179.5479 -5.1544 0.0 -177.3206 177.3205 -0.0002 0.0 -158.0035 -177.3345 24.662 -0.1798 -174.9228 -176.4824 8.7746 0.0 177.3347 158.0033 -24.662 0.0 158.8328 -158.8327 0.0002 -0.1809 -179.5479 -175.4786 5.1545 0.1798 176.4823 174.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2QZVPP (5D, 7F) 1094 A 869 A 869 1620 1094 83 83 1574.4238676130 14 14 14 1.00e+00 60 F 0.000000 1.663512 0.000000 1.673384 2.417069 0.000000 2.363241 1.736868 1.687496 0.000000 1.663512 1.725751 1.707909 1.736868 0.000000 1.673384 1.707909 1.695071 1.687496 2.417069 0.000000 3.354474 3.573828 3.531991 3.727644 4.546250 2.172371 0.000000 3.354473 4.546250 2.172372 3.727645 3.573828 3.531992 4.575482 0.000000 3.573330 2.157592 4.574023 3.586420 3.596332 3.576375 4.785181 6.696750 0.000000 3.573329 3.596333 3.576374 3.586422 2.157592 4.574023 6.696751 4.785177 4.796987 0.000000 4.515756 3.558341 3.594661 2.156425 3.558341 3.594661 5.184457 5.184459 4.671428 4.671431 0.000000 1.534582 3.031885 2.807488 3.860324 3.031883 2.807490 3.660495 3.660487 4.538142 4.538135 6.016191 0.000000 2.019865 3.282706 3.187259 4.128686 3.671289 2.739425 2.980304 4.005815 4.642057 5.390720 6.239307 0.980547 0.000000 2.019864 3.671289 2.739420 4.128683 3.282700 3.187260 4.005824 2.980293 5.390724 4.642045 6.239303 0.980547 1.565826 0.000000 B6H2I5O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715.38775 AuxInfo=1/0/N:4,2,5,6,3,1,11,9,10,7,8,12/E:(2,3,4,5)(8,9,10,11)/CRV:1.5,2.5,3.5,4.5,5.5,6.5,12.3/rA:14B5B5B5B5B5B5IIIIIO3HH/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s6;s3;s2;s5;s4;s1;s12;s12;/rC:;;;;;;;;;;;;;; 0.1181929 0.1127406 0.0863828 1 -1714.99724758 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.45D-13 2.22D-09 XBig12= 3.49D+02 5.56D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.45D-13 2.22D-09 XBig12= 7.63D+01 1.46D+00. 42 vectors produced by pass 2 Test12= 1.45D-13 2.22D-09 XBig12= 1.97D+00 1.41D-01. 42 vectors produced by pass 3 Test12= 1.45D-13 2.22D-09 XBig12= 8.26D-02 4.27D-02. 42 vectors produced by pass 4 Test12= 1.45D-13 2.22D-09 XBig12= 1.10D-03 4.32D-03. 42 vectors produced by pass 5 Test12= 1.45D-13 2.22D-09 XBig12= 7.61D-06 4.30D-04. 41 vectors produced by pass 6 Test12= 1.45D-13 2.22D-09 XBig12= 3.27D-08 2.49D-05. 21 vectors produced by pass 7 Test12= 1.45D-13 2.22D-09 XBig12= 1.56D-10 1.44D-06. 3 vectors produced by pass 8 Test12= 1.45D-13 2.22D-09 XBig12= 6.35D-13 7.73D-08. 3 vectors produced by pass 9 Test12= 1.45D-13 2.22D-09 XBig12= 2.56D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 45 vectors. Isotropic polarizability for W= 0.000000 275.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT413741.600S Thu May 7 15:48:04 2020 -19.17855 -6.72494 -6.72494 -6.70437 -6.70437 -6.69941 -6.64462 -6.63211 -6.63163 -6.63158 -6.62824 -6.62787 -4.74596 -4.74596 -4.74026 -4.74026 -4.73902 -4.73902 -4.72599 -4.72599 -4.72110 -4.71882 -4.71882 -4.71873 -4.71873 -4.71379 -4.71378 -1.79503 -1.79503 -1.79308 -1.79308 -1.79199 -1.79199 -1.78700 -1.78700 -1.78697 -1.78697 -1.77499 -1.77499 -1.77227 -1.77227 -1.77219 -1.77219 -1.77009 -1.76730 -1.76730 -1.76594 -1.76594 -1.76593 -1.76593 -1.76092 -1.76092 -1.06496 -0.65237 -0.58770 -0.58454 -0.56577 -0.56442 -0.56203 -0.56084 -0.50254 -0.40998 -0.36236 -0.35709 -0.33078 -0.26408 -0.24444 -0.21109 -0.20453 -0.19948 -0.19737 -0.19538 -0.19233 -0.16240 -0.15667 -0.15635 -0.15187 -0.13947 -0.13692 -0.13634 -0.10821 -0.10774 -0.10127 0.04565 0.07426 0.10408 0.11405 0.11648 0.12579 0.12634 0.13021 0.14437 0.14794 0.15738 0.15777 0.16306 0.16500 0.17771 0.18076 0.18185 0.19759 0.19834 0.20228 0.21476 0.21682 0.21906 0.22086 0.22329 0.22846 0.22952 0.23033 0.23299 0.23631 0.23647 0.23974 0.24068 0.24162 0.25721 0.25960 0.27234 0.27690 0.28085 0.28358 0.28756 0.29520 0.30574 0.30990 0.31152 0.32388 0.32622 0.33205 0.33349 0.34099 0.35809 0.36564 0.36869 0.36958 0.37089 0.37220 0.37454 0.38111 0.38389 0.39382 0.39769 0.39868 0.40266 0.40574 0.40904 0.41642 0.41876 0.42828 0.43169 0.43894 0.44801 0.44836 0.45886 0.46267 0.46609 0.47848 0.48121 0.48786 0.48934 0.50023 0.50107 0.50507 0.50657 0.51737 0.52147 0.52415 0.52746 0.52961 0.53536 0.53553 0.54334 0.54466 0.54773 0.55826 0.56007 0.59709 0.60495 0.61440 0.62050 0.62111 0.62608 0.62774 0.64797 0.64888 0.65296 0.67985 0.68390 0.68653 0.69317 0.70237 0.70433 0.71695 0.71753 0.72535 0.73093 0.73184 0.73979 0.74208 0.74290 0.74734 0.74983 0.75284 0.75569 0.76011 0.76708 0.77284 0.77435 0.77955 0.78349 0.78501 0.79828 0.80514 0.80662 0.81142 0.81348 0.81640 0.81884 0.82047 0.82610 0.82652 0.83303 0.83714 0.84169 0.84465 0.85717 0.86844 0.87033 0.88167 0.90224 0.90373 0.90707 0.91514 0.92319 0.92734 0.92760 0.93526 0.95029 0.95398 0.95523 0.95722 0.96466 0.96588 0.97016 0.97072 0.98485 0.98638 0.98774 0.98984 1.00037 1.00137 1.00454 1.00456 1.01033 1.01090 1.02425 1.02460 1.02750 1.03484 1.03690 1.03935 1.04327 1.04405 1.05250 1.06724 1.07342 1.07993 1.08087 1.08537 1.09707 1.09780 1.10255 1.10745 1.11002 1.11453 1.12208 1.12707 1.12874 1.13592 1.14194 1.14630 1.16116 1.16513 1.17904 1.18364 1.19241 1.20389 1.20668 1.21651 1.23222 1.24555 1.24906 1.25441 1.25588 1.25916 1.26507 1.28203 1.28681 1.28683 1.30535 1.31399 1.31525 1.32931 1.33307 1.33413 1.34178 1.34885 1.36376 1.37069 1.38345 1.38586 1.39423 1.39646 1.39995 1.40515 1.40939 1.41126 1.41762 1.42119 1.42690 1.43122 1.43235 1.43772 1.43783 1.44303 1.44849 1.45138 1.46140 1.46347 1.47325 1.47665 1.47678 1.48057 1.49163 1.49748 1.50339 1.50753 1.51540 1.51737 1.53161 1.53265 1.53525 1.55870 1.56184 1.56292 1.57737 1.58696 1.58976 1.59737 1.60391 1.60631 1.61202 1.61225 1.61809 1.62107 1.62519 1.63322 1.63685 1.64313 1.65213 1.65277 1.65426 1.67583 1.68879 1.68909 1.70551 1.71074 1.72647 1.73143 1.73396 1.74633 1.75169 1.75597 1.76200 1.78332 1.78486 1.78988 1.80010 1.80264 1.80794 1.81506 1.81513 1.82423 1.83701 1.85348 1.86273 1.89731 1.90335 1.90703 1.91024 1.92518 1.93701 1.94032 1.94142 1.95610 1.95662 1.95792 1.96162 1.96395 1.96446 1.96857 1.97485 1.98093 1.98151 1.98301 1.99055 1.99731 2.00653 2.01372 2.01931 2.02074 2.02765 2.03387 2.03532 2.05245 2.05861 2.05865 2.07172 2.07218 2.08175 2.08562 2.09594 2.09669 2.10539 2.12667 2.12882 2.15435 2.15785 2.17373 2.18861 2.19978 2.20985 2.22194 2.23071 2.23330 2.25326 2.25400 2.26435 2.29041 2.29252 2.30587 2.31063 2.31845 2.31933 2.36563 2.37682 2.38799 2.39165 2.40784 2.40786 2.41834 2.42065 2.42734 2.45042 2.46610 2.46899 2.47639 2.50591 2.51473 2.52115 2.52818 2.54182 2.54665 2.56748 2.56932 2.59073 2.59162 2.60542 2.61965 2.66376 2.67145 2.67756 2.70173 2.70286 2.70897 2.71890 2.73587 2.74534 2.75053 2.75183 2.76305 2.77309 2.78163 2.78678 2.79485 2.79726 2.80279 2.81642 2.82456 2.83168 2.84106 2.84839 2.86405 2.87272 2.88491 2.90957 2.91271 2.93557 2.96711 2.97133 3.00932 3.02065 3.04842 3.07411 3.08420 3.12738 3.13606 3.13632 3.15091 3.16232 3.16658 3.17076 3.17749 3.19525 3.19839 3.20547 3.21128 3.21176 3.21783 3.23132 3.23625 3.24300 3.25626 3.27289 3.28389 3.28476 3.29629 3.31308 3.31794 3.34319 3.34573 3.35390 3.36085 3.36263 3.37248 3.37353 3.38547 3.38612 3.39409 3.39613 3.40214 3.40578 3.40963 3.41334 3.41580 3.41692 3.42849 3.43659 3.43909 3.44207 3.44432 3.45149 3.45307 3.45880 3.46638 3.47004 3.47685 3.48451 3.48552 3.49854 3.50580 3.50751 3.52482 3.53317 3.53923 3.55536 3.56253 3.56789 3.56934 3.57313 3.59177 3.59466 3.59970 3.60787 3.62471 3.62629 3.63531 3.64243 3.65697 3.65817 3.68385 3.70287 3.71071 3.71789 3.72816 3.73398 3.74472 3.75636 3.76077 3.76498 3.76828 3.78807 3.81775 3.81884 3.84863 3.85451 3.85979 3.87645 3.88022 3.88575 3.91197 3.92954 3.94181 3.94760 3.96488 3.97539 3.99131 3.99300 4.02138 4.02325 4.03271 4.05692 4.07258 4.08211 4.11026 4.11051 4.15002 4.16894 4.18830 4.19048 4.20080 4.21055 4.21246 4.22654 4.23365 4.24006 4.24779 4.26632 4.27212 4.27983 4.28799 4.29863 4.31270 4.31978 4.32052 4.33586 4.35512 4.36590 4.37435 4.40449 4.41276 4.43071 4.46583 4.46688 4.47227 4.49071 4.50322 4.52207 4.52348 4.53907 4.56587 4.58108 4.59327 4.59848 4.61231 4.68014 4.68248 4.71344 4.72690 4.75170 4.75425 4.79435 4.82064 4.83434 4.84678 4.88041 4.88202 4.93510 4.94374 4.94536 4.98492 4.98610 4.98818 5.01341 5.03313 5.06187 5.06208 5.07959 5.08162 5.09359 5.16523 5.19095 5.19253 5.22080 5.24341 5.26884 5.27822 5.27835 5.32302 5.35748 5.41175 5.46977 5.47393 5.49089 5.51119 5.52034 5.53780 5.54393 5.57020 5.60021 5.65112 5.70000 5.71163 5.73847 5.75587 5.77407 5.78409 5.79083 5.80108 5.81963 5.84330 5.86188 5.88113 5.91310 5.95732 5.96994 5.98938 6.00610 6.00889 6.03575 6.05082 6.08568 6.12849 6.21529 6.25767 6.29734 6.32646 6.45862 6.48928 6.49572 6.61124 6.63109 6.67692 6.71171 6.74719 6.75843 6.76524 6.84592 6.84946 6.94651 7.17264 7.28243 7.28850 7.29638 7.34680 7.36639 7.36891 7.39930 7.46324 7.51635 7.60123 7.67384 7.67577 7.68142 7.79854 8.03254 8.14585 8.20863 8.31234 8.34178 8.34851 8.47615 8.58071 8.68296 8.77317 8.88856 9.01414 9.06296 9.13138 9.91866 10.14884 10.40487 10.52211 10.75556 10.78448 11.10506 11.34662 11.51274 11.52033 11.52917 11.52983 11.53470 11.53606 11.53670 11.53821 11.54372 11.54942 11.55134 11.57106 11.58040 11.59059 11.59186 11.59630 11.60854 11.60922 11.62486 11.63629 11.64381 11.65420 11.68153 11.70799 11.70971 11.71452 11.71702 11.72283 11.72756 11.75368 11.75760 11.76578 11.81033 11.82121 11.83350 11.84420 11.91292 11.91459 12.00371 12.10464 12.15527 12.25844 12.74734 12.76509 13.33063 13.65440 13.82004 13.94904 14.74050 14.81891 14.92070 14.93041 14.99092 14.99547 16.44044 16.56069 19.78366 20.33179 20.38063 20.50666 20.68812 20.86650 39.74672 39.75108 39.75231 39.75340 39.76649 39.76938 39.77248 39.77903 39.78239 39.78632 39.89763 39.92057 39.92688 39.99878 40.00295 48.86037 79.25443 79.37900 79.39950 79.45810 79.47436 102.63130 103.16944 103.22818 103.36281 103.52596 103.70896 253.98423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 B B B B B B I I I I I O H H -0.411346 0.202432 0.243734 0.073242 0.202431 0.243733 -0.378015 -0.378015 -0.312661 -0.312661 -0.313203 -0.383571 0.261950 0.261949 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B I I I I I O -0.411346 0.202432 0.243734 0.073242 0.202431 0.243733 -0.378015 -0.378015 -0.312661 -0.312661 -0.313203 0.140327 -1.00000 294.269 0.000 287.963 0.900 -0.000 244.907 471.194 0.000 465.087 1.741 0.000 431.676 -1.6077 -0.6598 -0.0001 -0.0001 0.0002 0.7574 26.1721 32.6156 34.2542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1703 32.6154 34.2540 36.7294 51.6422 51.7049 61.4853 97.8216 114.2916 150.3677 152.7752 253.0583 296.3776 358.2145 364.5135 365.9549 397.9337 405.3419 474.2546 481.4245 530.9422 565.8391 735.2841 773.6315 779.5152 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