Gaussian 16 GINC-EXP-1-42 HUS21 Title Card Required ES64L-G16RevC.01 19-May-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 34 35 201 (5D, 7F) def2SVP 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 108.0963 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3443,-.9596,-1.2062;.4819,.0002,.0002;.3434,-.565,1.4347;-1.2082,-.5596,1.4223;.3438,1.5249,-.2279;-1.2079,1.5119,-.2269;-1.2291,-.0001,-.0004;-1.2073,-.9526,-1.1962;.7998,-1.9444,-1.0179;.7991,-.5547,-2.1237;.798,-1.5621,1.5427;.7983,.0902,2.1939;-1.6737,-1.5528,1.5167;-1.6728,.1035,2.1681;.7995,1.8545,-1.1747;.7981,2.1171,.5818;-1.6723,1.8263,-1.1742;-1.6736,2.0902,.5859;-1.6728,-.5383,-2.1037;-1.6715,-1.9302,-.9947;2.7368,.0001,.0003;2.9523,.6681,.8381;2.9524,.3915,-.9972;2.9521,-1.0595,.16; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/hus21/job_39538589/Gau-3030387.inp" -scrdir="/scratch/hus21/job_39538589/" nprocshared=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 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=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 21 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 1.5478 1.5517 1.1012 1.1012 1.548 1.5478 1.7109 2.255 1.5517 1.1012 1.1012 1.5289 1.1009 1.1009 1.5518 1.1012 1.1012 1.5289 1.1009 1.1009 1.5289 1.1009 1.1009 1.093 1.093 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 2 22 22 23 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 21 21 21 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 24 23 24 24 94.6456 112.6148 112.6261 114.615 114.623 107.4905 119.2058 119.2136 84.8798 95.0972 119.2235 84.8865 95.1275 84.8888 95.1202 94.6309 112.6195 112.6278 114.6227 114.6154 107.497 91.2812 114.7719 114.7488 113.8428 113.8423 107.872 94.6354 112.6193 112.6207 114.6338 114.6159 107.4894 91.2728 114.7632 114.7739 113.836 113.8476 107.8659 89.2014 89.203 89.2057 119.9703 119.9715 120.0007 91.2689 114.785 114.7587 113.8458 113.8326 107.8676 101.3674 101.3736 101.3647 116.2161 116.2169 116.2074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 7 7 2 2 21 21 1 1 -1 -2 179.977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9971 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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 24 22 23 24 22 23 24 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 81.1894 -81.2556 -0.0324 179.9705 -37.9247 159.6303 -119.1465 60.8564 -159.6838 37.8711 119.0943 -60.9028 0.0362 117.1416 -117.0476 117.5262 -125.3683 0.4424 -117.4695 -0.364 125.4467 -81.2491 37.8675 159.6399 81.1942 -159.6893 -37.9168 -0.0312 119.0854 -119.1422 179.9874 -60.896 60.8764 81.2056 -37.9259 -159.6829 -81.2363 159.6322 37.8752 -0.0124 -119.1438 119.0992 179.9662 60.8347 -60.9222 120.0235 -119.987 0.0328 0.0315 120.0211 -119.9591 -119.977 0.0125 120.0323 179.9348 59.9306 -60.0632 -60.0746 179.9212 59.9273 59.9375 -60.0667 179.9394 0.0347 117.14 -117.0639 -117.4549 -0.3497 125.4465 117.5315 -125.3633 0.4329 -0.0313 -88.6506 88.591 -117.9424 153.4384 -29.3201 117.8536 29.2344 -153.5241 0.0138 -117.077 117.1205 117.5094 0.4186 -125.3839 -117.4775 125.4316 -0.3708 -0.0124 88.6059 -88.6348 117.8828 -153.4988 29.2605 -117.9227 -29.3044 153.4549 -0.0326 -117.9529 117.8547 -88.6525 153.4272 29.2348 88.5882 -29.3321 -153.5245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 210 A 201 A 330 210 482.7275867184 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 36 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06968 0.00006 0.00107 0.00368 0.00477 0.01579 0.01664 0.01835 0.01963 0.02533 0.02642 0.02890 0.03020 0.03131 0.03199 0.03512 0.03527 0.04096 0.04099 0.04277 0.04335 0.04508 0.04588 0.04835 0.04873 0.05028 0.05133 0.05140 0.05302 0.05496 0.05553 0.05804 0.05904 0.05986 0.06507 0.06519 0.07386 0.08177 0.08595 0.08602 0.10687 0.10896 0.20190 0.20620 0.22058 0.22991 0.23490 0.24104 0.28187 0.28237 0.29608 0.33655 0.33756 0.33770 0.33834 0.33939 0.33949 0.33964 0.33997 0.34012 0.34108 0.34119 0.34184 0.36281 0.36614 0.36630 6.173074066e-10 -4.04483764e-07 Linear search 1 2 0.00035583 0.00000011 0.00000010 0.00000003 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 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 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 2.92613 2.93045 2.08067 2.08071 2.92677 2.92690 3.22701 4.17152 2.93091 2.08071 2.08064 2.88437 2.08007 2.08006 2.93072 2.08074 2.08065 2.88429 2.08007 2.08010 2.88438 2.08010 2.08006 2.06678 2.06680 2.06680 1.65465 1.96398 1.96239 2.00146 2.00017 1.87720 2.07968 2.07916 1.47704 1.66456 2.07896 1.47697 1.66447 1.47699 1.66476 1.65452 1.96278 1.96370 2.00050 2.00122 1.87716 1.58854 2.00409 2.00277 1.98839 1.98688 1.88423 1.65442 1.96395 1.96240 2.00170 2.00015 1.87722 1.58870 2.00319 2.00353 1.98730 1.98800 1.88421 1.56315 1.56307 1.56290 2.09408 2.09456 2.09424 1.58858 2.00384 2.00294 1.98821 1.98707 1.88425 1.78747 1.78653 1.78692 2.01645 2.01642 2.01627 3.14160 3.14177 1.40664 -1.41325 -0.00324 3.13817 -0.67444 2.78886 -2.08432 1.05709 -2.79744 0.66585 2.07586 -1.06592 0.00361 2.04669 -2.03795 2.05437 -2.18574 0.01280 -2.04488 -0.00180 2.19675 -1.41303 0.66650 2.78952 1.40690 -2.79676 -0.67374 -0.00310 2.07642 -2.08374 3.13858 -1.06508 1.05794 1.40685 -0.67436 -2.79738 -1.41317 2.78880 0.66579 -0.00319 -2.08440 2.07577 3.13850 1.05729 -1.06573 2.09795 -2.09106 0.00328 0.00314 2.09732 -2.09153 -2.09095 0.00323 2.09757 3.13640 1.04190 -1.05218 -1.05200 3.13669 1.04261 1.04209 -1.05241 3.13670 0.00345 2.04677 -2.03783 -2.04552 -0.00220 2.19639 2.05371 -2.18615 0.01243 -0.00312 -1.56058 1.55414 -2.06012 2.66560 -0.50287 2.05203 0.49457 -2.67390 0.00355 -2.03839 2.04637 2.05422 0.01228 -2.18615 -2.04482 2.19643 -0.00200 -0.00321 1.55430 -1.56042 2.05259 -2.67308 0.49538 -2.05957 -0.50206 2.66640 -0.00326 -2.05997 2.05214 -1.56067 2.66581 0.49473 1.55405 -0.50266 -2.67374 0.00003 0.00005 0.00001 -0.00001 -0.00004 -0.00012 0.00000 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00000 -0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 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0.00023 0.00003 -0.00002 -0.00025 -0.00065 0.00030 0.00050 -0.00034 -0.00002 0.00006 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00006 0.00030 -0.00000 -0.00002 0.00012 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00010 0.00006 0.00016 -0.00017 0.00003 -0.00013 -0.00031 0.00016 -0.00010 -0.00013 0.00013 -0.00002 0.00038 0.00004 -0.00017 0.00011 -0.00022 0.00018 -0.00022 0.00017 -0.00001 0.00012 -0.00019 0.00006 -0.00012 0.00018 -0.00003 0.00028 0.00010 0.00011 -0.00030 -0.00002 -0.00012 -0.00016 -0.00035 0.00050 -0.00034 0.00033 0.00001 -0.00020 -0.00016 0.00008 0.00010 -0.00027 0.00017 -0.00008 0.00022 -0.00009 0.00011 -0.00011 -0.00005 -0.00064 0.00047 0.00005 -0.00006 0.00001 0.00013 -0.00023 -0.00028 -0.00013 -0.00006 -0.00010 0.00018 -0.00001 0.00006 0.00002 0.00030 0.00000 0.00007 0.00003 0.00031 0.00011 0.00025 0.00030 0.00018 0.00032 0.00037 -0.00013 0.00001 0.00006 -0.00005 -0.00031 -0.00036 -0.00011 -0.00037 -0.00042 -0.00012 -0.00039 -0.00043 -0.00006 -0.00032 -0.00037 -0.00022 -0.00007 -0.00007 -0.00007 0.00009 0.00009 -0.00010 0.00006 0.00006 -0.00044 -0.00028 -0.00028 -0.00017 -0.00007 0.00010 0.00013 0.00023 0.00040 -0.00000 0.00010 0.00027 -0.00035 -0.00023 -0.00057 -0.00063 -0.00051 -0.00085 -0.00046 -0.00034 -0.00068 0.00014 0.00002 -0.00014 0.00040 0.00028 0.00013 0.00046 0.00034 0.00019 -0.00012 0.00018 -0.00014 0.00005 0.00036 0.00004 0.00004 0.00035 0.00003 0.00011 0.00067 0.00053 0.00028 0.00084 0.00070 -0.00017 0.00040 0.00025 -0.00010 -0.00043 -0.00010 -0.00066 -0.00099 -0.00067 -0.00067 -0.00100 -0.00067 -0.00010 -0.00033 -0.00027 0.00008 -0.00015 -0.00009 -0.00024 -0.00047 -0.00041 2.92629 2.93068 2.08070 2.08069 2.92652 2.92624 3.22732 4.17202 2.93057 2.08068 2.08070 2.88438 2.08008 2.08008 2.93073 2.08068 2.08071 2.88459 2.08007 2.08009 2.88450 2.08008 2.08007 2.06680 2.06681 2.06681 1.65475 1.96405 1.96254 2.00129 2.00020 1.87707 2.07936 2.07932 1.47694 1.66443 2.07909 1.47694 1.66485 1.47703 1.66459 1.65463 1.96256 1.96387 2.00028 2.00139 1.87715 1.58866 2.00390 2.00283 1.98827 1.98706 1.88420 1.65470 1.96405 1.96251 2.00140 2.00013 1.87710 1.58854 2.00284 2.00403 1.98695 1.98833 1.88421 1.56295 1.56291 1.56298 2.09418 2.09429 2.09440 1.58850 2.00406 2.00285 1.98832 1.98696 1.88421 1.78684 1.78700 1.78697 2.01640 2.01643 2.01640 3.14137 3.14149 1.40651 -1.41330 -0.00334 3.13835 -0.67445 2.78892 -2.08430 1.05739 -2.79744 0.66593 2.07589 -1.06561 0.00372 2.04694 -2.03765 2.05455 -2.18542 0.01317 -2.04501 -0.00179 2.19680 -1.41307 0.66619 2.78916 1.40679 -2.79714 -0.67416 -0.00322 2.07604 -2.08417 3.13852 -1.06541 1.05757 1.40662 -0.67443 -2.79744 -1.41325 2.78889 0.66587 -0.00329 -2.08434 2.07583 3.13806 1.05701 -1.06601 2.09777 -2.09113 0.00338 0.00326 2.09755 -2.09113 -2.09096 0.00333 2.09784 3.13605 1.04168 -1.05275 -1.05263 3.13618 1.04176 1.04162 -1.05275 3.13602 0.00359 2.04679 -2.03796 -2.04512 -0.00192 2.19652 2.05418 -2.18581 0.01262 -0.00324 -1.56040 1.55400 -2.06007 2.66596 -0.50283 2.05207 0.49491 -2.67387 0.00366 -2.03772 2.04690 2.05450 0.01312 -2.18545 -2.04498 2.19683 -0.00174 -0.00331 1.55387 -1.56053 2.05193 -2.67408 0.49471 -2.06024 -0.50306 2.66573 -0.00336 -2.06030 2.05187 -1.56058 2.66566 0.49465 1.55381 -0.50313 -2.67415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.001515 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.019331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 21 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 1.5484 1.5507 1.101 1.1011 1.5488 1.5488 1.7077 2.2075 1.551 1.1011 1.101 1.5263 1.1007 1.1007 1.5509 1.1011 1.101 1.5263 1.1007 1.1007 1.5263 1.1007 1.1007 1.0937 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 2 22 22 23 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 21 21 21 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 24 23 24 24 94.8047 112.528 112.4366 114.6754 114.6015 107.5559 119.1567 119.1273 84.6282 95.372 119.1156 84.624 95.3671 84.6251 95.3836 94.7969 112.459 112.5115 114.6201 114.6614 107.5533 91.0167 114.8258 114.7505 113.9261 113.8399 107.9586 94.7915 112.5263 112.4373 114.6887 114.6003 107.5568 91.0256 114.7745 114.7938 113.8637 113.904 107.9571 89.5619 89.5571 89.5474 119.9818 120.0094 119.9909 91.0191 114.8118 114.7598 113.916 113.851 107.9598 102.4147 102.3607 102.3828 115.5343 115.5325 115.5236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 7 2 21 1 -1 180.0002 -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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 24 22 23 24 22 23 24 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 80.5946 -80.9731 -0.1858 179.804 -38.6424 159.7899 -119.4229 60.5669 -160.2818 38.1505 118.9378 -61.0725 0.207 117.2667 -116.7659 117.7065 -125.2338 0.7335 -117.1628 -0.1031 125.8643 -80.9604 38.1875 159.8279 80.6095 -160.2427 -38.6023 -0.1775 118.9704 -119.3893 179.8274 -61.0247 60.6156 80.6064 -38.6382 -160.278 -80.9689 159.7865 38.1467 -0.1826 -119.4272 118.933 179.8227 60.5781 -61.0617 120.2035 -119.8088 0.1881 0.1797 120.1674 -119.8357 -119.8028 0.1849 120.1818 179.7025 59.6967 -60.2854 -60.2752 179.719 59.737 59.7073 -60.2985 179.7195 0.1977 117.2712 -116.7589 -117.1995 -0.1261 125.8438 117.6692 -125.2574 0.7125 -0.1787 -89.4147 89.0456 -118.0365 152.7276 -28.8122 117.5726 28.3366 -153.2031 0.2034 -116.7911 117.2484 117.6979 0.7034 -125.2571 -117.1593 125.8462 -0.1143 -0.1839 89.0548 -89.4057 117.605 -153.1564 28.3832 -118.0046 -28.766 152.7735 -0.1871 -118.0277 117.5788 -89.4197 152.7397 28.3461 89.0404 -28.8002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0195359820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,-1.3824,.6825;.4917,-.0001,0;.3467,1.2828,.8556;-1.2042,1.2723,.8432;.3463,.0999,-1.5388;-1.2045,.0939,-1.523;-1.216,-.0002,.0003;-1.2037,-1.3665,.6805;.805,-1.4088,1.6834;.7978,-2.1932,.0894;.7982,1.1757,1.8541;.804,2.1626,.377;-1.6735,1.157,1.8322;-1.667,2.139,.3469;.8042,-.7538,-2.0621;.797,1.0188,-1.9446;-1.6675,-.7688,-2.0259;-1.6737,1.0083,-1.917;-1.6731,-2.1652,.086;-1.6661,-1.3706,1.6794;2.6991,.0002,-.0001;2.9341,.9555,-.4779;2.9334,-.8915,-.5885;2.9337,-.0638,1.0662; 2.1931526 1.5480561 1.5478890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 0.7815 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7090 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=836739549. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.53D-14 1.33D-09 XBig12= 2.91D-01 3.56D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.33D-09 XBig12= 2.24D-02 3.83D-02. 69 vectors produced by pass 2 Test12= 1.53D-14 1.33D-09 XBig12= 7.99D-04 6.32D-03. 69 vectors produced by pass 3 Test12= 1.53D-14 1.33D-09 XBig12= 2.13D-05 1.04D-03. 69 vectors produced by pass 4 Test12= 1.53D-14 1.33D-09 XBig12= 2.90D-07 6.65D-05. 69 vectors produced by pass 5 Test12= 1.53D-14 1.33D-09 XBig12= 3.60D-09 9.63D-06. 69 vectors produced by pass 6 Test12= 1.53D-14 1.33D-09 XBig12= 2.61D-11 5.94D-07. 30 vectors produced by pass 7 Test12= 1.53D-14 1.33D-09 XBig12= 1.96D-13 6.93D-08. 2 vectors produced by pass 8 Test12= 1.53D-14 1.33D-09 XBig12= 1.84D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 515 with 75 vectors. 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-1.108 -0.096 1.204 9 H 1 -0.122 0.9879 -0.0955 0.9181 0.0758 -0.3891 0.3772 0.1351 0.9162 -0.0062 -5.0E-4 0.0068 -3.319 -0.29 3.609 -1.184 -0.103 1.288 -1.107 -0.097 1.204 10 H 1 0.122 0.5766 0.8079 0.918 -0.3749 0.129 0.3773 0.7259 -0.5751 -0.0062 -5.0E-4 0.0068 -3.315 -0.289 3.605 -1.183 -0.103 1.286 -1.106 -0.097 1.202 11 H 1 -0.1222 0.9725 -0.1983 0.918 0.1867 0.3499 -0.3773 0.1392 0.9156 -0.0062 -5.0E-4 0.0068 -3.316 -0.289 3.605 -1.183 -0.103 1.286 -1.106 -0.096 1.203 12 H 1 0.0577 0.7616 0.6455 0.954 -0.2327 0.1892 -0.2943 -0.6049 0.7399 -0.0041 -0.0013 0.0054 -2.181 -0.681 2.861 -0.778 -0.243 1.021 -0.727 -0.227 0.954 13 H 1 -0.0579 0.9973 0.0452 0.954 0.0419 0.297 -0.2943 -0.0604 0.9538 -0.0041 -0.0013 0.0054 -2.181 -0.68 2.861 -0.778 -0.243 1.021 -0.728 -0.227 0.954 14 H 1 0.1221 0.6578 0.7432 0.918 0.2099 -0.3366 -0.3774 0.7233 -0.5782 -0.0062 -5.0E-4 0.0068 -3.32 -0.289 3.608 -1.185 -0.103 1.288 -1.107 -0.096 1.204 15 H 1 -0.1222 -0.4116 0.9032 0.9181 0.2989 0.2605 -0.3771 0.861 0.3413 -0.0062 -5.0E-4 0.0068 -3.316 -0.289 3.606 -1.183 -0.103 1.287 -1.106 -0.097 1.203 16 H 1 0.0576 0.4592 0.8865 0.9541 0.2362 -0.1843 -0.294 0.8564 -0.4245 -0.0041 -0.0013 0.0054 -2.181 -0.68 2.861 -0.778 -0.243 1.021 -0.728 -0.227 0.954 17 H 1 -0.0581 -0.1783 0.9823 0.954 0.28 0.1073 -0.2942 0.9433 0.1539 -0.0041 -0.0013 0.0054 -2.18 -0.68 2.861 -0.778 -0.243 1.021 -0.727 -0.227 0.954 18 H 1 -0.0578 0.9397 -0.337 0.9541 -0.0473 -0.2958 0.2939 0.3386 0.8938 -0.0041 -0.0013 0.0054 -2.181 -0.68 2.861 -0.778 -0.243 1.021 -0.727 -0.227 0.954 19 H 1 -0.0579 -0.5377 0.8411 0.9541 -0.2778 -0.1119 0.2938 0.7961 0.5291 -0.0041 -0.0013 0.0054 -2.182 -0.679 2.862 -0.779 -0.242 1.021 -0.728 -0.227 0.955 20 H 1 1.0E-4 0.996 0.0891 -1.0E-4 -0.0891 0.996 1.0 -1.0E-4 1.0E-4 -0.4308 -0.4308 0.8617 -57.816 -57.815 115.63 -20.63 -20.63 41.26 -19.285 -19.285 38.57 21 C 13 1.0E-4 0.7816 -0.6238 0.9704 -0.1508 -0.1887 0.2415 0.6053 0.7585 -0.0569 -0.0065 0.0634 -30.361 -3.45 33.811 -10.833 -1.231 12.065 -10.127 -1.151 11.278 22 H 1 1.0E-4 0.931 0.3649 0.9704 -0.0882 0.2249 -0.2416 -0.3541 0.9035 -0.0569 -0.0065 0.0634 -30.36 -3.449 33.81 -10.833 -1.231 12.064 -10.127 -1.151 11.278 23 H 1 -1.82500856e-01 -6.18010279e-05 4.84791272e-05 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.000000867 -0.000106588 -0.000059500 -0.012610413 -0.000006667 0.000035049 -0.000047890 0.000061792 -0.000061177 0.000052009 -0.000027380 0.000002990 -0.000012956 0.000001327 0.000020252 0.000037956 -0.000005213 -0.000046152 0.010375092 0.000012135 0.000100295 -0.000004566 0.000058959 0.000011745 0.000007058 0.000018496 -0.000017591 0.000004148 0.000013254 -0.000000680 0.000011519 -0.000005346 -0.000005161 0.000020193 -0.000002758 -0.000012662 -0.000003659 -0.000000526 0.000007300 -0.000022928 0.000006092 -0.000007195 -0.000020628 0.000002263 0.000009354 0.000012842 -0.000008054 0.000008309 0.000001211 0.000002352 -0.000003516 0.000006387 -0.000020124 -0.000002478 0.000018737 -0.000002292 0.000003298 -0.000009370 0.000003039 0.000001872 0.002196410 -0.000003546 -0.000003916 0.000002964 0.000000302 0.000005933 -0.000010167 0.000007974 0.000006703 -0.000004815 0.000000508 0.000006928 0.012610413 0.001942011 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) 0.7829 0.7827 0.7827 0.7827 0.7828 0.7819 0.7829 0.7826 0.7827 0.7845 0.7834 0.7823 0.7827 0.7827 0.7827 0.7827 0.7773 0.7835 0.7817 0.7828 0.7823 0.7827 0.7827 0.7791 0.7838 0.7819 0.7828 0.7827 0.7827 0.7827 0.7824 0.7824 0.7829 0.7827 open 1 1 1 -351.440549454747 -351.440583667419 -0.000034212672 -351.440585667040 -0.000001999621 -351.440585707971 -0.000000040931 -351.440585730235 -0.000000022263 -351.440585730664 -0.000000000429 -351.440585730762 -0.000000000098 -351.440585730764 -0.000000000003 -351.440585730771 -0.000000000007 -351.440585731 9 0.7827 3.470128914065e+02 -1.778929802721e+03 5.966336591552e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147390698 LenY= 2147346157 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. 0.7827 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.09632 -0.00648 0.09645 -0.02933 0.09638 -0.02932 0.14379 -0.02933 -0.00051 -0.00052 -0.00052 -0.00051 0.00097 0.00096 -0.00051 -0.00052 0.00096 0.00097 0.00097 0.00096 0.28662 -0.00872 -0.00873 -0.00873 108.28382 -7.28519 108.42331 -32.97449 108.35344 -32.96245 161.64239 -32.96729 -2.29449 -2.32009 -2.31863 -2.29788 4.32026 4.27376 -2.29143 -2.32134 4.28469 4.31893 4.31998 4.27986 322.22074 -38.99325 -39.01167 -39.00375 38.63836 -2.59954 38.68813 -11.76612 38.66320 -11.76182 57.67802 -11.76355 -0.81873 -0.82787 -0.82735 -0.81994 1.54158 1.52498 -0.81764 -0.82831 1.52888 1.54110 1.54148 1.52716 114.97637 -13.91376 -13.92033 -13.91751 36.11960 -2.43008 36.16612 -10.99911 36.14282 -10.99509 53.91810 -10.99671 -0.76536 -0.77390 -0.77341 -0.76649 1.44109 1.42557 -0.76434 -0.77432 1.42922 1.44064 1.44099 1.42761 107.48127 -13.00675 -13.01289 -13.01025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000961 -0.140488 -0.001003 -0.002779 -0.000987 -0.002796 0.457602 -0.002782 0.000084 0.000066 0.000065 0.000082 -0.000948 -0.000942 0.000081 0.000066 -0.000943 -0.000948 -0.000950 -0.000944 0.812629 -0.001778 -0.001804 -0.001792 0.018182 0.070260 0.011451 0.001962 -0.028125 -0.000110 -0.228800 0.002315 -0.002764 0.005969 -0.004105 0.006099 -0.000683 0.004693 -0.003449 -0.001964 -0.003758 -0.003040 0.005150 0.000485 -0.406318 0.033564 0.022335 -0.053202 -0.017221 0.070228 -0.010449 0.000817 0.029111 0.002906 -0.228803 0.000468 0.002680 -0.006035 0.004040 -0.006180 0.001631 -0.003751 0.003368 0.001898 0.004701 0.003988 -0.004200 0.000459 -0.406311 -0.031786 -0.020531 0.054993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.010866 0.000003 0.009977 -0.003636 0.000890 -0.000311 0.000130 0.003951 0.001542 0.001811 -0.001369 -0.001730 -0.001448 -0.001998 0.000187 -0.000439 0.000373 -0.000625 0.002071 0.001623 -0.000460 0.015015 -0.013995 -0.001027 0.005244 0.000078 0.006756 -0.002464 -0.012047 0.004376 -0.000118 -0.001913 -0.001108 -0.000534 -0.001298 -0.000782 -0.001557 -0.000723 0.001885 0.001835 0.002091 0.002034 -0.000476 -0.001366 -0.000024 -0.007520 -0.009224 0.016746 -0.022772 -0.000010 0.026738 0.001401 -0.003930 -0.000193 -0.000005 -0.001200 -0.005514 0.001240 0.004589 0.000387 0.004728 0.002448 0.005118 -0.005818 0.002427 -0.003370 -0.001359 -0.004880 0.000006 -0.043599 0.050102 -0.006517 0.0026 0.44 0.898 0.9439 0.2953 -0.1475 -0.3301 0.8481 -0.4145 -0.0284 -0.0052 0.0335 -3.806 -0.695 4.501 -1.358 -0.248 1.606 -1.27 -0.232 1.501 1 C 13 1.0 -0.0 -4.0E-4 4.0E-4 0.2772 0.9608 -1.0E-4 0.9608 -0.2772 -0.1405 0.0702 0.0703 -18.852 9.424 9.429 -6.727 3.363 3.364 -6.288 3.143 3.145 2 C 13 -0.002 -0.5569 0.8306 0.9444 -0.2743 -0.1816 0.3289 0.784 0.5265 -0.0284 -0.0052 0.0336 -3.81 -0.698 4.508 -1.359 -0.249 1.608 -1.271 -0.233 1.504 3 C 13 0.8784 0.395 0.2692 -0.0021 -0.56 0.8285 -0.478 0.7283 0.491 -0.0052 -1.0E-4 0.0053 -0.694 -0.017 0.71 -0.248 -0.006 0.253 -0.231 -0.006 0.237 4 C 13 -0.0027 0.9977 0.0676 0.9441 -0.0198 0.3292 -0.3297 -0.0647 0.9419 -0.0284 -0.0052 0.0336 -3.81 -0.699 4.509 -1.36 -0.249 1.609 -1.271 -0.233 1.504 5 C 13 0.8791 0.0359 -0.4753 -0.0036 0.9976 0.0688 0.4766 -0.0588 0.8772 -0.0052 -1.0E-4 0.0053 -0.694 -0.016 0.711 -0.248 -0.006 0.254 -0.232 -0.005 0.237 6 C 13 0.0 0.597 0.8023 -3.0E-4 0.8023 -0.597 1.0 2.0E-4 -2.0E-4 -0.2288 -0.2288 0.4576 -30.704 -30.702 61.406 -10.956 -10.955 21.911 -10.242 -10.241 20.483 7 C 13 0.8785 -0.4307 0.2065 0.0032 0.4375 0.8992 0.4777 0.7894 -0.3857 -0.0052 -1.0E-4 0.0053 -0.694 -0.016 0.71 -0.248 -0.006 0.253 -0.231 -0.005 0.237 8 C 13 -0.1178 0.8521 0.51 0.9578 -0.0381 0.2849 -0.2622 -0.522 0.8116 -0.0063 -3.0E-4 0.0066 -3.349 -0.164 3.513 -1.195 -0.058 1.253 -1.117 -0.055 1.172 9 H 1 0.1172 -0.1175 0.9861 0.9582 -0.2477 -0.1434 0.2611 0.9617 0.0835 -0.0062 -3.0E-4 0.0066 -3.333 -0.172 3.505 -1.189 -0.061 1.251 -1.112 -0.057 1.169 10 H 1 0.1172 0.9125 -0.392 0.9583 -3.0E-4 0.2856 -0.2605 0.4091 0.8745 -0.0063 -3.0E-4 0.0066 -3.336 -0.172 3.508 -1.19 -0.061 1.252 -1.113 -0.057 1.17 11 H 1 0.1181 -0.0145 0.9929 0.9579 0.2653 -0.11 -0.2618 0.9641 0.0452 -0.0063 -3.0E-4 0.0066 -3.35 -0.164 3.514 -1.195 -0.059 1.254 -1.117 -0.055 1.172 12 H 1 0.0592 0.7932 -0.6061 0.9545 0.1327 0.267 -0.2922 0.5943 0.7492 -0.0044 -0.0016 0.006 -2.35 -0.845 3.195 -0.839 -0.302 1.14 -0.784 -0.282 1.066 13 H 1 0.0591 -0.2469 0.9672 0.9546 0.2973 0.0175 -0.2919 0.9223 0.2533 -0.0044 -0.0016 0.006 -2.358 -0.842 3.2 -0.841 -0.3 1.142 -0.787 -0.281 1.067 14 H 1 0.1178 0.8675 -0.4834 0.958 -0.2274 -0.1747 0.2615 0.4425 0.8578 -0.0063 -3.0E-4 0.0066 -3.349 -0.164 3.512 -1.195 -0.058 1.253 -1.117 -0.055 1.172 15 H 1 -0.1175 0.7954 0.5946 0.9583 0.2479 -0.1423 0.2606 -0.553 0.7914 -0.0062 -3.0E-4 0.0066 -3.334 -0.171 3.504 -1.19 -0.061 1.25 -1.112 -0.057 1.169 16 H 1 0.0588 0.9612 -0.2694 0.9546 -0.133 -0.2664 0.2919 0.2415 0.9255 -0.0044 -0.0016 0.006 -2.356 -0.842 3.198 -0.841 -0.301 1.141 -0.786 -0.281 1.067 17 H 1 -0.0597 0.9213 0.3843 0.9544 0.1654 -0.2484 0.2924 -0.352 0.8892 -0.0044 -0.0016 0.006 -2.351 -0.846 3.197 -0.839 -0.302 1.141 -0.784 -0.282 1.066 18 H 1 0.0599 0.1279 0.99 0.9546 -0.2974 -0.0193 0.2919 0.9462 -0.1399 -0.0044 -0.0016 0.006 -2.35 -0.846 3.196 -0.838 -0.302 1.14 -0.784 -0.282 1.066 19 H 1 -0.0592 0.7139 0.6977 0.9548 -0.1636 0.2484 0.2915 0.6808 -0.672 -0.0044 -0.0016 0.006 -2.357 -0.842 3.199 -0.841 -0.3 1.141 -0.786 -0.281 1.067 20 H 1 3.0E-4 0.8716 -0.4902 2.0E-4 0.4902 0.8716 1.0 -4.0E-4 -0.0 -0.4063 -0.4063 0.8126 -54.524 -54.523 109.047 -19.456 -19.455 38.911 -18.187 -18.187 36.374 21 C 13 2.0E-4 0.4473 0.8944 0.9649 -0.2349 0.1173 0.2625 0.863 -0.4317 -0.0536 -0.0063 0.0599 -28.596 -3.386 31.982 -10.204 -1.208 11.412 -9.539 -1.13 10.668 22 H 1 -2.0E-4 -0.5508 0.8346 0.9651 0.2186 0.1444 -0.262 0.8055 0.5315 -0.0536 -0.0064 0.0599 -28.594 -3.39 31.984 -10.203 -1.21 11.413 -9.538 -1.131 10.669 23 H 1 PT12909.500S Mon May 19 13:10:36 2025 -10.30223 -10.30089 -10.29671 -10.29669 -10.29661 -10.29280 -10.29280 -10.29273 -10.28720 -0.99160 -0.84775 -0.84769 -0.79882 -0.74284 -0.69069 -0.69066 -0.68199 -0.57259 -0.57258 -0.53911 -0.52010 -0.50834 -0.50831 -0.49404 -0.47941 -0.47940 -0.45932 -0.45928 -0.41157 -0.41151 -0.40833 -0.36899 -0.36896 -0.31614 -0.23106 0.12360 0.14355 0.14547 0.14549 0.17310 0.18082 0.18084 0.20140 0.20784 0.20785 0.22890 0.22990 0.24159 0.24160 0.26555 0.26557 0.30773 0.30777 0.31058 0.32089 0.32163 0.32165 0.39321 0.44467 0.44470 0.46200 0.46201 0.46391 0.52630 0.52635 0.54012 0.56952 0.57729 0.57734 0.63872 0.65227 0.65233 0.65556 0.66858 0.66869 0.68686 0.70090 0.72707 0.72710 0.73331 0.74019 0.74022 0.75573 0.76036 0.77408 0.77413 0.78216 0.78219 0.79988 0.81044 0.81046 0.82004 0.82005 0.84578 0.84581 0.86280 0.86284 0.86593 0.86763 0.98812 1.00397 1.00415 1.10878 1.15623 1.15633 1.18320 1.24317 1.25453 1.25467 1.28357 1.31175 1.31185 1.36176 1.36344 1.36359 1.44486 1.57214 1.57219 1.58877 1.59925 1.64999 1.67637 1.67640 1.70697 1.70704 1.75800 1.75818 1.79735 1.81596 1.81607 1.82469 1.82589 1.82594 1.85609 1.85614 1.85751 1.89214 1.90209 1.90220 1.91741 1.91754 1.91776 1.93351 1.93357 1.99300 1.99705 2.00112 2.00115 2.05877 2.08906 2.08912 2.11206 2.12995 2.12997 2.14361 2.16639 2.16646 2.18630 2.20364 2.21420 2.21420 2.24513 2.29056 2.29066 2.36597 2.36601 2.40164 2.42369 2.42379 2.43790 2.47193 2.47209 2.51253 2.51258 2.53803 2.56753 2.63959 2.63967 2.70796 2.70797 2.78041 2.82625 2.82626 2.86147 2.88932 2.92223 2.92233 2.96463 2.96465 2.98668 3.00354 3.00363 3.00703 3.02815 3.02820 3.04434 3.04443 3.12813 3.15848 3.23659 3.23667 -10.30286 -10.29650 -10.29547 -10.29545 -10.29537 -10.29333 -10.29332 -10.29325 -10.27714 -0.98530 -0.84612 -0.84605 -0.79116 -0.71552 -0.68967 -0.68963 -0.67707 -0.57122 -0.57120 -0.53692 -0.50952 -0.50589 -0.50586 -0.49365 -0.47267 -0.47265 -0.45555 -0.45551 -0.41038 -0.41031 -0.40799 -0.36624 -0.36621 -0.27476 0.01901 0.12583 0.14639 0.14641 0.15137 0.18137 0.18139 0.19031 0.20800 0.20925 0.20926 0.22926 0.23494 0.24386 0.24388 0.26790 0.26791 0.31000 0.31004 0.31082 0.32279 0.32281 0.32357 0.39627 0.44498 0.44502 0.46382 0.46383 0.46795 0.52789 0.52793 0.55755 0.57823 0.57828 0.59344 0.63896 0.65224 0.65230 0.66307 0.67075 0.67086 0.69240 0.70385 0.72887 0.72890 0.73814 0.74047 0.74050 0.76087 0.76189 0.77790 0.77793 0.78331 0.78336 0.80733 0.81050 0.81052 0.82149 0.82151 0.85239 0.85243 0.86567 0.86570 0.86628 0.87173 0.99200 1.00586 1.00604 1.11505 1.15768 1.15777 1.18708 1.25543 1.26232 1.26244 1.28385 1.31218 1.31229 1.36186 1.37582 1.37596 1.44498 1.57270 1.57275 1.59017 1.59831 1.65555 1.67801 1.67803 1.70846 1.70853 1.75875 1.75894 1.80605 1.81732 1.81744 1.82496 1.82766 1.82771 1.85736 1.85742 1.86514 1.89608 1.90267 1.90278 1.91805 1.91815 1.91829 1.93469 1.93475 1.99730 1.99797 2.00184 2.00188 2.06221 2.09177 2.09183 2.12016 2.13846 2.13849 2.14425 2.17273 2.17280 2.20322 2.20644 2.22487 2.22489 2.25449 2.29254 2.29263 2.36672 2.36676 2.40296 2.42520 2.42529 2.44214 2.47608 2.47622 2.53037 2.53042 2.53848 2.56910 2.64025 2.64033 2.70905 2.70907 2.78133 2.82790 2.82791 2.86308 2.90681 2.92340 2.92350 2.96579 2.96580 2.98698 3.01111 3.01191 3.01199 3.03457 3.03459 3.04750 3.04756 3.12980 3.15903 3.23761 3.23770 2-A. -2.23783235e-01 5.85097872e-05 -1.29374190e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5688 0.0001 -0.0000 0.5688 -61.4329 -56.6881 -56.6889 0.0002 0.0008 -0.0002 -3.1629 1.5819 1.5811 0.0002 0.0008 -0.0002 -8.7888 0.8420 4.4226 -0.0141 0.0025 0.0009 -0.0128 -0.8419 -4.4210 -0.0008 -766.2309 -415.8696 -415.7553 0.0112 0.0066 0.0608 -0.0046 0.0746 0.0034 -183.5819 -183.5619 -138.5989 0.0016 -0.0764 -0.0547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -351.4405857 0.782673 0. 0.750243 8.591E-9 3.992E-5 -2.3515496,1.1755757,1.1759738,0.0001241,0.0000768,0.000282 C01 [X(C9H15)] -0.2237832 0.0000686 0.0000405 0.000067538 0.000009919 0.000000340 -0.000010407 0.000160666 0.000089024 -0.000082287 0.000005509 -0.000044387 0.000067802 0.000007205 -0.000023326 0.000033028 -0.000188027 -0.000002885 0.000000813 0.000106535 0.000037116 -0.000009950 -0.000031461 0.000000595 -0.000058351 -0.000040178 -0.000043149 -0.000003638 -0.000012867 -0.000010519 0.000004901 -0.000018532 0.000003357 -0.000018964 0.000003305 -0.000011246 0.000008088 0.000003004 0.000015204 0.000011540 -0.000010456 -0.000005659 -0.000002380 -0.000007046 0.000008080 -0.000017791 -0.000004038 0.000010696 0.000003620 0.000017998 0.000001924 0.000010512 -0.000002599 -0.000006772 -0.000011724 0.000007114 -0.000015539 -0.000007562 -0.000009183 0.000010331 -0.000001858 -0.000004377 -0.000003617 0.000011001 -0.000006565 -0.000029811 -0.000007443 0.000007690 0.000007734 0.000013387 0.000009319 0.000003577 0.000000126 -0.000002935 0.000008932 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3477,-.9583,-1.2078;.4926,-.0002,-.0001;.3474,-.5665,1.4341;-1.2035,-.5563,1.4212;.3475,1.5252,-.2262;-1.2033,1.5088,-.2289;-1.2151,-.0002,-.0002;-1.2029,-.9527,-1.1928;.8056,-1.9424,-1.0229;.7987,-.5493,-2.1252;.7987,-1.5653,1.5396;.8048,.0864,2.1935;-1.673,-1.5473,1.5166;-1.6662,.1113,2.164;.8056,1.857,-1.1709;.7983,2.1153,.5867;-1.6662,1.819,-1.1781;-1.6724,2.0866,.5822;-1.6722,-.5395,-2.0987;-1.6655,-1.93,-.9865;2.7001,-.0005,.0003;2.9351,.6677,.8337;2.9344,.3871,-.9952;2.9344,-1.0564,.1622; Gaussian 16 GINC-EXP-1-42 HUS21 Title Card Required ES64L-G16RevC.01 66 C1[X(C9H15)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3477,-.9583,-1.2078;.4926,-.0002,-.0001;.3474,-.5665,1.4341;-1.2035,-.5563,1.4212;.3475,1.5252,-.2262;-1.2033,1.5088,-.2289;-1.2151,-.0002,-.0002;-1.2029,-.9527,-1.1928;.8056,-1.9424,-1.0229;.7987,-.5493,-2.1252;.7987,-1.5653,1.5396;.8048,.0864,2.1935;-1.673,-1.5473,1.5166;-1.6662,.1113,2.164;.8056,1.857,-1.1709;.7983,2.1153,.5867;-1.6662,1.819,-1.1781;-1.6724,2.0866,.5822;-1.6722,-.5395,-2.0987;-1.6655,-1.93,-.9865;2.7001,-.0005,.0003;2.9351,.6677,.8337;2.9344,.3871,-.9952;2.9344,-1.0564,.1622; Title Card Required 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/hus21/job_39538589/Gau-3030389.chk" 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 21 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 1.5484 1.5507 1.101 1.1011 1.5488 1.5488 1.7077 2.2075 1.551 1.1011 1.101 1.5263 1.1007 1.1007 1.5509 1.1011 1.101 1.5263 1.1007 1.1007 1.5263 1.1007 1.1007 1.0937 1.0937 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 2 22 22 23 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 21 21 21 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 24 23 24 24 94.8047 112.528 112.4366 114.6754 114.6015 107.5559 119.1567 119.1273 84.6282 95.372 119.1156 84.624 95.3671 84.6251 95.3836 94.7969 112.459 112.5115 114.6201 114.6614 107.5533 91.0167 114.8258 114.7505 113.9261 113.8399 107.9586 94.7915 112.5263 112.4373 114.6887 114.6003 107.5568 91.0256 114.7745 114.7938 113.8637 113.904 107.9571 89.5619 89.5571 89.5474 119.9818 120.0094 119.9909 91.0191 114.8118 114.7598 113.916 113.851 107.9598 102.4147 102.3607 102.3828 115.5343 115.5325 115.5236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 7 7 2 2 21 21 1 1 -1 -2 180.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0102 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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 24 22 23 24 22 23 24 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 80.5946 -80.9731 -0.1858 179.804 -38.6424 159.7899 -119.4229 60.5669 -160.2818 38.1505 118.9378 -61.0725 0.207 117.2667 -116.7659 117.7065 -125.2338 0.7335 -117.1628 -0.1031 125.8643 -80.9604 38.1875 159.8279 80.6095 -160.2427 -38.6023 -0.1775 118.9704 -119.3893 179.8274 -61.0247 60.6156 80.6064 -38.6382 -160.278 -80.9689 159.7865 38.1467 -0.1826 -119.4272 118.933 179.8227 60.5781 -61.0617 120.2035 -119.8088 0.1881 0.1797 120.1674 -119.8357 -119.8028 0.1849 120.1818 179.7025 59.6967 -60.2854 -60.2752 179.719 59.737 59.7073 -60.2985 179.7195 0.1977 117.2712 -116.7589 -117.1995 -0.1261 125.8438 117.6692 -125.2574 0.7125 -0.1787 -89.4147 89.0456 -118.0365 152.7276 -28.8122 117.5726 28.3366 -153.2031 0.2034 -116.7911 117.2484 117.6979 0.7034 -125.2571 -117.1593 125.8462 -0.1143 -0.1839 89.0548 -89.4057 117.605 -153.1564 28.3832 -118.0046 -28.766 152.7735 -0.1871 -118.0277 117.5788 -89.4197 152.7397 28.3461 89.0404 -28.8002 -153.1938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.07202 0.00021 0.00114 0.00395 0.00399 0.01645 0.01647 0.01684 0.02052 0.02608 0.02620 0.02825 0.03115 0.03300 0.03316 0.03554 0.03556 0.04127 0.04130 0.04264 0.04270 0.04352 0.04486 0.04811 0.04816 0.04994 0.05120 0.05121 0.05227 0.05603 0.05621 0.05926 0.06052 0.06067 0.06491 0.06495 0.07386 0.08551 0.08555 0.08583 0.10644 0.10652 0.20261 0.20307 0.21657 0.21698 0.21961 0.22878 0.28174 0.28212 0.29637 0.33683 0.33785 0.33792 0.33826 0.33966 0.33974 0.33980 0.34017 0.34026 0.34134 0.34140 0.34199 0.36114 0.36414 0.36420 R8 R7 D23 D39 D10 1 -0.70397 0.33937 0.11514 0.11501 0.11492 D5 D27 D35 D22 D2 Angle between quadratic step and forces= 81.96 degrees. 1 2 0.00119447 0.00000092 0.00000080 0.00000017 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 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 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 2.92613 2.93045 2.08067 2.08071 2.92677 2.92690 3.22701 4.17152 2.93091 2.08071 2.08064 2.88437 2.08007 2.08006 2.93072 2.08074 2.08065 2.88429 2.08007 2.08010 2.88438 2.08010 2.08006 2.06678 2.06680 2.06680 1.65465 1.96398 1.96239 2.00146 2.00017 1.87720 2.07968 2.07916 1.47704 1.66456 2.07896 1.47697 1.66447 1.47699 1.66476 1.65452 1.96278 1.96370 2.00050 2.00122 1.87716 1.58854 2.00409 2.00277 1.98839 1.98688 1.88423 1.65442 1.96395 1.96240 2.00170 2.00015 1.87722 1.58870 2.00319 2.00353 1.98730 1.98800 1.88421 1.56315 1.56307 1.56290 2.09408 2.09456 2.09424 1.58858 2.00384 2.00294 1.98821 1.98707 1.88425 1.78747 1.78653 1.78692 2.01645 2.01642 2.01627 3.14160 3.14177 1.40664 -1.41325 -0.00324 3.13817 -0.67444 2.78886 -2.08432 1.05709 -2.79744 0.66585 2.07586 -1.06592 0.00361 2.04669 -2.03795 2.05437 -2.18574 0.01280 -2.04488 -0.00180 2.19675 -1.41303 0.66650 2.78952 1.40690 -2.79676 -0.67374 -0.00310 2.07642 -2.08374 3.13858 -1.06508 1.05794 1.40685 -0.67436 -2.79738 -1.41317 2.78880 0.66579 -0.00319 -2.08440 2.07577 3.13850 1.05729 -1.06573 2.09795 -2.09106 0.00328 0.00314 2.09732 -2.09153 -2.09095 0.00323 2.09757 3.13640 1.04190 -1.05218 -1.05200 3.13669 1.04261 1.04209 -1.05241 3.13670 0.00345 2.04677 -2.03783 -2.04552 -0.00220 2.19639 2.05371 -2.18615 0.01243 -0.00312 -1.56058 1.55414 -2.06012 2.66560 -0.50287 2.05203 0.49457 -2.67390 0.00355 -2.03839 2.04637 2.05422 0.01228 -2.18615 -2.04482 2.19643 -0.00200 -0.00321 1.55430 -1.56042 2.05259 -2.67308 0.49538 -2.05957 -0.50206 2.66640 -0.00326 -2.05997 2.05214 -1.56067 2.66581 0.49473 1.55405 -0.50266 -2.67374 0.00003 0.00005 0.00001 -0.00001 -0.00004 -0.00012 0.00000 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00000 -0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00025 0.00002 -0.00002 -0.00022 -0.00067 0.00028 0.00033 -0.00031 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00030 0.00000 -0.00002 0.00013 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00016 0.00038 -0.00037 0.00022 -0.00011 -0.00029 0.00002 -0.00007 -0.00011 0.00026 -0.00002 0.00032 0.00007 -0.00020 0.00009 -0.00001 -0.00002 -0.00007 0.00003 -0.00001 0.00012 -0.00044 0.00030 -0.00034 0.00040 -0.00002 0.00026 -0.00028 0.00051 -0.00054 0.00022 -0.00012 -0.00015 -0.00000 0.00014 0.00004 -0.00006 0.00001 -0.00019 -0.00017 0.00007 0.00002 -0.00023 0.00021 -0.00007 -0.00001 0.00014 -0.00015 0.00013 -0.00003 -0.00055 0.00044 0.00007 -0.00008 -0.00001 0.00011 -0.00017 -0.00025 0.00106 0.00104 0.00107 0.00132 0.00149 0.00147 0.00150 0.00175 0.00147 0.00145 0.00148 0.00173 -0.00119 -0.00141 -0.00134 -0.00146 -0.00167 -0.00161 -0.00174 -0.00196 -0.00189 0.00106 0.00102 0.00098 0.00104 0.00100 0.00097 0.00102 0.00099 0.00095 0.00105 0.00101 0.00097 0.00121 0.00178 0.00177 0.00129 0.00186 0.00185 0.00126 0.00183 0.00182 0.00098 0.00155 0.00154 -0.00132 -0.00130 -0.00108 -0.00104 -0.00102 -0.00080 -0.00129 -0.00127 -0.00106 0.00161 0.00174 0.00142 0.00136 0.00148 0.00117 0.00164 0.00177 0.00145 -0.00114 -0.00157 -0.00173 -0.00116 -0.00159 -0.00174 -0.00111 -0.00154 -0.00169 0.00103 0.00134 0.00100 0.00155 0.00186 0.00152 0.00153 0.00184 0.00150 -0.00140 -0.00137 -0.00151 -0.00176 -0.00173 -0.00187 -0.00221 -0.00219 -0.00232 0.00127 0.00095 0.00129 0.00120 0.00088 0.00122 0.00120 0.00088 0.00122 0.00108 0.00117 0.00123 0.00125 0.00134 0.00140 0.00091 0.00100 0.00107 0.00015 0.00025 0.00002 -0.00002 -0.00022 -0.00067 0.00027 0.00033 -0.00031 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00030 0.00000 -0.00002 0.00013 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00016 0.00038 -0.00037 0.00022 -0.00011 -0.00029 0.00002 -0.00007 -0.00011 0.00026 -0.00002 0.00032 0.00007 -0.00020 0.00009 -0.00001 -0.00002 -0.00007 0.00003 -0.00001 0.00012 -0.00044 0.00030 -0.00034 0.00040 -0.00002 0.00026 -0.00028 0.00051 -0.00054 0.00022 -0.00012 -0.00015 -0.00000 0.00014 0.00004 -0.00006 0.00001 -0.00019 -0.00017 0.00007 0.00002 -0.00023 0.00021 -0.00007 -0.00001 0.00014 -0.00015 0.00013 -0.00003 -0.00055 0.00044 0.00007 -0.00008 -0.00001 0.00011 -0.00017 -0.00025 0.00106 0.00104 0.00107 0.00132 0.00149 0.00147 0.00150 0.00175 0.00147 0.00145 0.00148 0.00173 -0.00119 -0.00141 -0.00134 -0.00146 -0.00167 -0.00161 -0.00174 -0.00196 -0.00189 0.00106 0.00102 0.00098 0.00104 0.00100 0.00097 0.00102 0.00099 0.00095 0.00105 0.00101 0.00097 0.00121 0.00178 0.00177 0.00129 0.00186 0.00185 0.00126 0.00183 0.00182 0.00098 0.00155 0.00154 -0.00132 -0.00130 -0.00108 -0.00104 -0.00102 -0.00080 -0.00129 -0.00127 -0.00106 0.00161 0.00174 0.00142 0.00136 0.00148 0.00117 0.00164 0.00177 0.00145 -0.00114 -0.00157 -0.00173 -0.00116 -0.00159 -0.00174 -0.00111 -0.00154 -0.00169 0.00103 0.00134 0.00100 0.00155 0.00186 0.00152 0.00153 0.00184 0.00150 -0.00140 -0.00137 -0.00151 -0.00176 -0.00173 -0.00187 -0.00221 -0.00219 -0.00232 0.00127 0.00095 0.00129 0.00120 0.00088 0.00122 0.00120 0.00088 0.00122 0.00108 0.00117 0.00123 0.00125 0.00134 0.00140 0.00091 0.00100 0.00107 2.92627 2.93070 2.08070 2.08069 2.92655 2.92622 3.22729 4.17185 2.93060 2.08068 2.08070 2.88436 2.08008 2.08008 2.93073 2.08069 2.08070 2.88459 2.08007 2.08008 2.88450 2.08007 2.08007 2.06681 2.06681 2.06681 1.65473 1.96382 1.96277 2.00110 2.00039 1.87710 2.07939 2.07918 1.47697 1.66445 2.07922 1.47695 1.66479 1.47705 1.66456 1.65461 1.96277 1.96367 2.00043 2.00125 1.87715 1.58866 2.00365 2.00307 1.98805 1.98728 1.88421 1.65469 1.96367 1.96292 2.00115 2.00038 1.87710 1.58855 2.00319 2.00367 1.98734 1.98794 1.88421 1.56296 1.56289 1.56297 2.09409 2.09433 2.09445 1.58852 2.00383 2.00307 1.98806 1.98720 1.88422 1.78693 1.78697 1.78698 2.01638 2.01642 2.01638 3.14142 3.14152 1.40771 -1.41221 -0.00217 3.13949 -0.67294 2.79033 -2.08282 1.05884 -2.79597 0.66730 2.07733 -1.06419 0.00242 2.04528 -2.03929 2.05291 -2.18741 0.01120 -2.04662 -0.00376 2.19486 -1.41197 0.66752 2.79051 1.40794 -2.79576 -0.67277 -0.00207 2.07741 -2.08279 3.13963 -1.06407 1.05892 1.40806 -0.67258 -2.79561 -1.41188 2.79066 0.66763 -0.00193 -2.08257 2.07759 3.13948 1.05884 -1.06419 2.09663 -2.09235 0.00220 0.00210 2.09630 -2.09233 -2.09225 0.00195 2.09651 3.13801 1.04364 -1.05075 -1.05064 3.13817 1.04377 1.04373 -1.05064 3.13815 0.00231 2.04519 -2.03956 -2.04667 -0.00379 2.19465 2.05261 -2.18769 0.01074 -0.00209 -1.55924 1.55514 -2.05858 2.66746 -0.50135 2.05356 0.49641 -2.67240 0.00215 -2.03976 2.04486 2.05245 0.01054 -2.18802 -2.04703 2.19424 -0.00432 -0.00194 1.55525 -1.55913 2.05379 -2.67220 0.49660 -2.05837 -0.50118 2.66762 -0.00219 -2.05880 2.05337 -1.55942 2.66715 0.49614 1.55496 -0.50166 -2.67267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.004463 0.001194 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.237580e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 201 A 201 330 210 35 34 483.8622586471 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0195922185 0.000000 1.548439 0.000000 2.670803 1.548782 0.000000 3.078863 2.281661 1.550970 0.000000 2.670456 1.548847 2.670592 3.074467 0.000000 3.074202 2.281537 3.078523 2.643425 1.550871 0.000000 2.195149 1.707662 2.195278 1.526345 2.195343 1.526300 0.000000 1.550728 2.281374 3.074590 2.643833 3.078655 2.643547 1.526346 0.000000 1.101046 2.217292 2.853023 3.454153 3.587300 4.071509 2.983517 2.245590 0.000000 1.101066 2.216173 3.587856 4.072556 2.848347 3.440891 2.978675 2.244714 1.776515 0.000000 2.849579 2.216753 1.101064 2.245155 3.587895 4.072567 2.979226 3.442033 2.590092 3.803060 0.000000 3.587385 2.217377 1.101027 2.245625 2.852071 3.453058 2.983227 4.071564 3.802791 4.365256 1.776470 0.000000 3.442770 3.063296 2.247369 1.100725 4.069440 3.550722 2.214512 2.813420 3.570532 4.513126 2.471827 3.044121 0.000000 4.070462 3.058699 2.246461 1.100722 3.430274 2.809438 2.213467 3.551683 4.525878 4.990881 3.045718 2.471248 1.780540 0.000000 2.852566 2.217657 3.587444 4.071808 1.101078 2.245904 2.983756 3.453862 3.802302 2.588614 4.365712 3.801900 4.995570 4.503131 0.000000 3.587535 2.216517 2.848441 3.441078 1.101032 2.244802 2.978796 4.072352 4.365285 3.801895 3.801965 2.588088 4.515158 3.546387 1.776524 0.000000 3.430781 3.059023 4.070533 3.551461 2.246664 1.100726 2.213719 2.810211 4.503580 3.547021 4.991536 4.525011 4.312084 3.753099 2.472065 3.045667 0.000000 4.068918 3.062769 3.441546 2.812249 2.246909 1.100742 2.214219 3.550776 4.994924 4.514833 4.512099 3.568390 3.752120 2.530527 3.044048 2.470817 1.780541 0.000000 2.246998 3.062891 4.069408 3.550991 3.442130 2.812798 2.214407 1.100744 3.043844 2.471022 4.516042 4.995017 3.753174 4.312074 3.569773 4.512481 2.531812 3.752778 0.000000 2.246355 3.058549 3.430787 2.810263 4.070466 3.551536 2.213602 1.100722 2.471421 3.045525 3.547754 4.503446 2.532268 3.754049 4.525671 4.990966 3.753911 4.312052 1.780569 0.000000 2.812585 2.207474 2.812694 4.191132 2.813083 4.191245 3.915136 4.190900 2.899471 2.904183 2.904046 2.899940 4.880115 4.874183 2.900201 2.904667 4.874779 4.879801 4.879843 4.873924 0.000000 3.675095 2.665931 2.929217 4.355649 2.924792 4.354637 4.285507 4.884239 3.846321 3.847119 3.170055 2.593341 5.158252 4.821931 3.157193 2.592810 5.152191 4.827580 5.593151 5.588116 1.093695 0.000000 2.923399 2.665104 3.674732 4.883775 2.928957 4.355012 4.284660 4.353351 3.155759 2.591307 3.846883 3.846252 5.592792 5.587634 2.593008 3.170562 4.821785 5.157428 4.826674 5.150532 1.093703 1.850293 0.000000 2.928761 2.665444 2.924129 4.354027 3.675289 4.884065 4.284904 4.354821 2.592515 3.170297 2.591859 3.157163 4.827398 5.151325 3.846739 3.847492 5.588415 5.592624 5.157478 4.821000 1.093702 1.850273 1.850191 0.000000 C9H15(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,-1.3824,.6825;.4917,-.0001,0;.3467,1.2828,.8556;-1.2042,1.2723,.8432;.3463,.0999,-1.5388;-1.2045,.0939,-1.523;-1.216,-.0002,.0003;-1.2037,-1.3665,.6805;.805,-1.4088,1.6834;.7978,-2.1932,.0894;.7982,1.1757,1.8541;.804,2.1626,.377;-1.6735,1.157,1.8322;-1.667,2.139,.3469;.8042,-.7538,-2.0621;.797,1.0188,-1.9446;-1.6675,-.7688,-2.0259;-1.6737,1.0083,-1.917;-1.6731,-2.1652,.086;-1.6661,-1.3706,1.6794;2.6991,.0002,-.0001;2.9341,.9555,-.4779;2.9334,-.8915,-.5885;2.9337,-.0638,1.0662; 2.1931526 1.5480561 1.5478890 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -351.440585730770 -351.440585731 1 0.7827 3.470128917099e+02 -1.778929805414e+03 5.966336615444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147390698 LenY= 2147346157 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. 0.7827 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7090 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=836739549. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.53D-14 1.33D-09 XBig12= 1.19D+02 5.93D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.53D-14 1.33D-09 XBig12= 1.59D+01 6.20D-01. 72 vectors produced by pass 2 Test12= 1.53D-14 1.33D-09 XBig12= 4.75D-01 1.61D-01. 72 vectors produced by pass 3 Test12= 1.53D-14 1.33D-09 XBig12= 1.14D-02 2.75D-02. 72 vectors produced by pass 4 Test12= 1.53D-14 1.33D-09 XBig12= 1.30D-04 2.47D-03. 72 vectors produced by pass 5 Test12= 1.53D-14 1.33D-09 XBig12= 1.16D-06 1.95D-04. 72 vectors produced by pass 6 Test12= 1.53D-14 1.33D-09 XBig12= 9.53D-09 1.68D-05. 32 vectors produced by pass 7 Test12= 1.53D-14 1.33D-09 XBig12= 6.56D-11 1.11D-06. 4 vectors produced by pass 8 Test12= 1.53D-14 1.33D-09 XBig12= 4.41D-13 7.54D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.33D-09 XBig12= 3.92D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.67D-15 Solved reduced A of dimension 543 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.509 0.004 88.566 0.001 0.011 88.571 126.225 0.003 96.869 -0.002 0.003 96.868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.09632 -0.00648 0.09645 -0.02933 0.09638 -0.02932 0.14379 -0.02933 -0.00051 -0.00052 -0.00052 -0.00051 0.00097 0.00096 -0.00051 -0.00052 0.00096 0.00097 0.00097 0.00096 0.28662 -0.00872 -0.00873 -0.00873 108.28374 -7.28503 108.42332 -32.97442 108.35343 -32.96238 161.64225 -32.96719 -2.29447 -2.32007 -2.31864 -2.29789 4.32025 4.27374 -2.29143 -2.32135 4.28468 4.31891 4.31995 4.27983 322.22062 -38.99323 -39.01162 -39.00372 38.63833 -2.59948 38.68814 -11.76609 38.66320 -11.76180 57.67798 -11.76351 -0.81872 -0.82786 -0.82735 -0.81994 1.54157 1.52498 -0.81764 -0.82832 1.52888 1.54109 1.54147 1.52715 114.97633 -13.91375 -13.92032 -13.91750 36.11957 -2.43003 36.16613 -10.99908 36.14282 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0.9444 -0.2743 -0.1816 0.3289 0.784 0.5265 -0.0284 -0.0052 0.0336 -3.81 -0.698 4.508 -1.359 -0.249 1.608 -1.271 -0.233 1.504 3 C 13 0.8784 0.395 0.2692 -0.0021 -0.56 0.8285 -0.478 0.7283 0.491 -0.0052 -1.0E-4 0.0053 -0.694 -0.017 0.71 -0.248 -0.006 0.253 -0.231 -0.006 0.237 4 C 13 -0.0027 0.9977 0.0676 0.9441 -0.0198 0.3292 -0.3297 -0.0647 0.9419 -0.0284 -0.0052 0.0336 -3.81 -0.699 4.509 -1.36 -0.249 1.609 -1.271 -0.233 1.504 5 C 13 0.8791 0.0359 -0.4753 -0.0036 0.9976 0.0688 0.4766 -0.0588 0.8772 -0.0052 -1.0E-4 0.0053 -0.694 -0.016 0.711 -0.248 -0.006 0.254 -0.232 -0.005 0.237 6 C 13 0.0 0.5971 0.8021 -3.0E-4 0.8021 -0.5971 1.0 2.0E-4 -2.0E-4 -0.2288 -0.2288 0.4576 -30.704 -30.702 61.406 -10.956 -10.955 21.911 -10.242 -10.241 20.483 7 C 13 0.8785 -0.4307 0.2065 0.0032 0.4375 0.8992 0.4777 0.7894 -0.3857 -0.0052 -1.0E-4 0.0053 -0.694 -0.016 0.71 -0.248 -0.006 0.253 -0.231 -0.005 0.237 8 C 13 -0.1178 0.8521 0.51 0.9578 -0.0381 0.2849 -0.2622 -0.522 0.8116 -0.0063 -3.0E-4 0.0066 -3.349 -0.164 3.513 -1.195 -0.058 1.253 -1.117 -0.055 1.172 9 H 1 0.1172 -0.1175 0.9861 0.9582 -0.2477 -0.1434 0.2611 0.9617 0.0835 -0.0062 -3.0E-4 0.0066 -3.333 -0.172 3.505 -1.189 -0.061 1.251 -1.112 -0.057 1.169 10 H 1 0.1172 0.9125 -0.392 0.9583 -3.0E-4 0.2856 -0.2605 0.4091 0.8745 -0.0063 -3.0E-4 0.0066 -3.336 -0.172 3.508 -1.19 -0.061 1.252 -1.113 -0.057 1.17 11 H 1 0.1181 -0.0145 0.9929 0.9579 0.2653 -0.11 -0.2618 0.9641 0.0452 -0.0063 -3.0E-4 0.0066 -3.35 -0.164 3.514 -1.195 -0.059 1.254 -1.117 -0.055 1.172 12 H 1 0.0592 0.7932 -0.6061 0.9545 0.1327 0.267 -0.2922 0.5943 0.7492 -0.0044 -0.0016 0.006 -2.35 -0.845 3.195 -0.839 -0.302 1.14 -0.784 -0.282 1.066 13 H 1 0.0591 -0.2469 0.9672 0.9546 0.2973 0.0175 -0.2919 0.9223 0.2533 -0.0044 -0.0016 0.006 -2.358 -0.842 3.2 -0.841 -0.3 1.142 -0.787 -0.281 1.067 14 H 1 0.1178 0.8675 -0.4834 0.958 -0.2274 -0.1747 0.2615 0.4425 0.8578 -0.0063 -3.0E-4 0.0066 -3.349 -0.164 3.512 -1.195 -0.058 1.253 -1.117 -0.055 1.172 15 H 1 -0.1175 0.7954 0.5946 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