Gaussian 16 GINC-N7362 ZW519 B-TS-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 39 39 214 (5D, 7F) def2SVP 63 63 63 63 63 63 63 C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0943,-.2317,.1253;.9775,-1.3518,.1762;.6616,.7528,1.0502;.4698,.3472,-1.0685;1.7885,-.3392,1.0557;1.6024,-.7268,-1.1033;.8138,-2.4102,.4227;1.2925,1.3738,-.2327;.2733,1.257,1.9467;2.413,.2801,-.2153;2.3483,-.6282,1.9512;1.9982,-1.2499,-1.9841;1.455,2.4369,-.455;3.4832,.4877,-.3389;-1.8656,-.5704,.3223;-2.4875,.6543,-.3041;-3.7033,-.0842,-.0779;-1.9039,-1.4993,-.2516;-1.95,-.7057,1.4041;-2.0898,.7904,-1.3263;-2.3368,1.5545,.3055;-4.0816,-.7782,-.8296;-4.3379,.1192,.7873; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492035.1.houk_pod_xgold.q/Gau-2493.inp" -scrdir="/work/9492035.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=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=-58,75=-5,116=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=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=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=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 B-TS-cubene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 1.5511 1.5479 1.4417 1.8142 1.5674 1.5551 1.099 1.5692 1.5586 1.0994 1.5613 1.5587 1.5457 1.0949 1.5682 1.0982 1.5659 1.0982 1.0971 1.5096 1.0926 1.0935 1.4403 1.1053 1.0975 1.0908 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 95.8713 92.6823 122.4312 92.7698 122.0512 123.1521 84.798 87.7327 126.8635 89.6583 124.9912 129.1611 84.8458 87.6662 127.3271 89.3974 124.7465 129.1562 91.4918 91.5419 94.7072 94.364 90.3723 123.5648 90.4835 123.6251 124.8723 88.0883 89.997 127.825 85.4511 127.3668 125.0091 88.0134 90.1284 127.7516 85.6198 127.3824 124.9213 89.9721 89.9906 124.2318 94.1483 124.1843 124.378 101.8716 97.8075 101.8824 117.2183 118.6259 114.3135 82.3337 109.5964 112.2309 120.7985 116.6928 111.306 120.7179 121.294 117.5687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 15 15 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 23 -2.6584 -92.5215 127.9928 90.4055 0.5424 -138.9433 -136.8764 133.2605 -6.2252 2.6552 92.2603 -127.9523 -90.3298 -0.7247 139.0627 137.1185 -133.2764 6.511 -0.54 -95.2908 95.4752 0.7244 -132.7506 132.4986 -159.5171 -39.479 77.4916 77.7439 -162.218 -45.2474 -40.7501 79.288 -163.7414 2.6162 -87.8972 138.4344 90.3706 -0.1428 -133.8112 -129.5728 139.9138 6.2454 -0.5006 84.9481 -138.4771 -85.3079 0.1407 136.7156 137.4071 -137.1442 -0.5694 -2.6214 87.7889 -138.4007 -90.3324 0.0779 133.8883 130.0961 -139.4936 -5.6832 0.67 -84.9427 138.5268 85.5358 -0.0769 -136.6074 -137.8716 136.5157 -0.0148 0.5383 -89.6108 138.8311 92.2088 2.0597 -129.4984 -0.719 89.5621 -138.8316 -92.3434 -2.0623 129.544 0.1416 94.2899 -132.6435 -94.2259 -0.0775 132.9891 132.8629 -132.9888 0.0779 -0.1427 -90.1312 132.6772 87.9398 -2.0487 -139.2403 -138.6196 131.3919 -5.7997 0.0781 90.0494 -132.8816 -87.9196 2.0517 139.1207 138.5175 -131.5112 5.5578 173.893 53.8613 -70.3447 68.5724 -51.4593 -175.6653 -75.3478 164.6205 40.4145 -88.7122 98.901 19.5726 -152.8141 160.2116 -12.1752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 225 A 214 A 359 225 596.0983699711 23 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 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.27185 0.00117 0.00687 0.00888 0.01041 0.01270 0.01321 0.01385 0.01553 0.01691 0.01902 0.01914 0.01938 0.02200 0.02332 0.02523 0.02806 0.02907 0.03014 0.03308 0.03557 0.03989 0.04553 0.04813 0.05218 0.05641 0.05698 0.05803 0.07316 0.07669 0.07848 0.07870 0.10045 0.10216 0.10309 0.10563 0.11178 0.11993 0.13023 0.13726 0.13811 0.14517 0.14648 0.15771 0.16342 0.17945 0.24183 0.26423 0.28691 0.34128 0.34444 0.34530 0.34754 0.34813 0.34821 0.35038 0.35153 0.35440 0.36534 0.36717 0.36722 0.36882 0.36979 8.326672685e-17 0.00000000e+00 Linear search 1 2 0.00000277 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 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.92932 2.92540 2.72725 3.69594 2.96318 2.94490 2.07562 2.96524 2.94774 2.07636 2.93716 2.93527 2.92165 2.06935 2.96418 2.07415 2.96237 2.07408 2.07183 2.82729 2.06083 2.06233 2.76075 2.07453 2.07212 2.06179 2.06277 1.67065 1.61144 2.13950 1.61161 2.12090 2.16844 1.48327 1.53307 2.21752 1.56512 2.18342 2.24617 1.48383 1.53356 2.22069 1.56324 2.18127 2.24583 1.60437 1.60524 1.66586 1.64338 1.57683 2.16137 1.57740 2.16091 2.17541 1.53430 1.56863 2.23410 1.48441 2.23030 2.17961 1.53276 1.56956 2.23380 1.48556 2.23050 2.17946 1.57261 1.57299 2.17372 1.64589 2.16311 2.16490 1.79793 1.62916 1.65642 2.07915 2.09270 2.03094 1.35419 1.97071 1.98945 2.07464 2.04921 1.95063 2.10119 2.10404 2.05074 -0.04577 -1.61418 2.24189 1.57015 0.00175 -2.42537 -2.37471 2.34007 -0.08705 0.04574 1.61219 -2.24123 -1.57004 -0.00359 2.42617 2.38683 -2.32991 0.09985 -0.00175 -1.66889 1.67074 0.00360 -2.31988 2.29617 -2.91428 -0.80372 1.23550 1.23864 -2.93399 -0.89477 -0.82749 1.28306 -2.96090 0.04505 -1.53281 2.42028 1.57848 0.00062 -2.32948 -2.27033 2.43500 0.10490 -0.00162 1.48281 -2.41985 -1.48504 -0.00061 2.37992 2.40578 -2.39297 -0.01245 -0.04511 1.53222 -2.42063 -1.57919 -0.00187 2.32847 2.27385 -2.43201 -0.10167 0.00333 -1.48221 2.41987 1.48739 0.00184 -2.37926 -2.40921 2.38843 0.00733 0.00174 -1.57004 2.42258 1.61037 0.03858 -2.25198 -0.00358 1.56923 -2.42239 -1.61141 -0.03860 2.25297 -0.00061 1.64528 -2.31785 -1.64403 0.00186 2.32191 2.31932 -2.31798 0.00208 0.00062 -1.57251 2.32560 1.53496 -0.03817 -2.42323 -2.41684 2.29322 -0.09185 -0.00187 1.57091 -2.32835 -1.53459 0.03819 2.42211 2.41601 -2.29439 0.08954 3.10798 1.07749 -1.17314 1.33856 -0.69193 -2.94255 -1.36804 2.88466 0.63403 -1.67255 1.72375 0.23870 -2.64819 2.67716 -0.20972 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2.92931 2.92540 2.72725 3.69594 2.96318 2.94490 2.07562 2.96524 2.94774 2.07636 2.93716 2.93527 2.92165 2.06935 2.96418 2.07415 2.96237 2.07408 2.07183 2.82729 2.06083 2.06233 2.76075 2.07453 2.07212 2.06179 2.06277 1.67065 1.61144 2.13950 1.61161 2.12090 2.16844 1.48327 1.53307 2.21752 1.56512 2.18342 2.24617 1.48383 1.53356 2.22069 1.56324 2.18127 2.24583 1.60437 1.60524 1.66586 1.64338 1.57683 2.16137 1.57740 2.16091 2.17541 1.53430 1.56863 2.23410 1.48441 2.23030 2.17961 1.53276 1.56956 2.23380 1.48556 2.23050 2.17946 1.57261 1.57299 2.17372 1.64589 2.16311 2.16490 1.79793 1.62916 1.65642 2.07915 2.09270 2.03094 1.35419 1.97071 1.98945 2.07464 2.04921 1.95063 2.10119 2.10404 2.05074 -0.04577 -1.61418 2.24189 1.57015 0.00175 -2.42537 -2.37471 2.34007 -0.08705 0.04574 1.61219 -2.24123 -1.57004 -0.00359 2.42617 2.38683 -2.32991 0.09985 -0.00175 -1.66889 1.67074 0.00360 -2.31988 2.29617 -2.91427 -0.80372 1.23551 1.23865 -2.93399 -0.89476 -0.82748 1.28307 -2.96089 0.04505 -1.53281 2.42028 1.57848 0.00062 -2.32948 -2.27033 2.43500 0.10490 -0.00162 1.48281 -2.41985 -1.48504 -0.00061 2.37992 2.40578 -2.39297 -0.01245 -0.04511 1.53222 -2.42063 -1.57919 -0.00187 2.32847 2.27385 -2.43201 -0.10167 0.00333 -1.48221 2.41987 1.48739 0.00184 -2.37926 -2.40921 2.38843 0.00733 0.00174 -1.57004 2.42258 1.61037 0.03858 -2.25198 -0.00358 1.56923 -2.42239 -1.61141 -0.03860 2.25297 -0.00061 1.64528 -2.31785 -1.64403 0.00186 2.32191 2.31932 -2.31798 0.00207 0.00062 -1.57251 2.32560 1.53496 -0.03817 -2.42323 -2.41684 2.29322 -0.09185 -0.00187 1.57091 -2.32835 -1.53459 0.03819 2.42211 2.41601 -2.29439 0.08954 3.10798 1.07749 -1.17314 1.33856 -0.69193 -2.94255 -1.36804 2.88466 0.63403 -1.67255 1.72375 0.23870 -2.64819 2.67716 -0.20972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.737864e-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 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 1.5501 1.5481 1.4432 1.9558 1.568 1.5584 1.0984 1.5691 1.5599 1.0988 1.5543 1.5533 1.5461 1.0951 1.5686 1.0976 1.5676 1.0976 1.0964 1.4961 1.0905 1.0913 1.4609 1.0978 1.0965 1.091 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 95.7214 92.329 122.5843 92.3382 121.5186 124.2426 84.9849 87.8385 127.0543 89.6747 125.1007 128.6959 85.0173 87.8667 127.2362 89.5668 124.9776 128.6766 91.9236 91.9738 95.4469 94.1586 90.3456 123.8374 90.3785 123.8108 124.6418 87.9087 89.8758 128.0043 85.0504 127.7866 124.8827 87.8206 89.9289 127.9873 85.1163 127.798 124.8739 90.1039 90.1255 124.5448 94.3023 123.9369 124.0394 103.014 93.3439 94.9061 119.1265 119.903 116.3642 77.5892 112.9136 113.987 118.8679 117.411 111.763 120.3895 120.5526 117.4986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 15 15 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 -2.6226 -92.4856 128.4507 89.963 0.1 -138.9637 -136.061 134.0761 -4.9877 2.6207 92.3716 -128.4133 -89.9565 -0.2056 139.0095 136.7551 -133.494 5.7212 -0.1002 -95.6201 95.7263 0.2065 -132.9193 131.5609 -166.9757 -46.0499 70.7891 70.9688 -168.1054 -51.2665 -47.4117 73.5141 -169.647 2.5813 -87.8234 138.6717 90.44 0.0353 -133.4696 -130.0803 139.515 6.0101 -0.0928 84.9588 -138.6472 -85.0864 -0.0348 136.3591 137.8412 -137.1072 -0.7132 -2.5846 87.7895 -138.6921 -90.481 -0.1069 133.4115 130.2823 -139.3436 -5.8253 0.191 -84.9245 138.6485 85.2209 0.1054 -136.3216 -138.0378 136.8467 0.4197 0.0997 -89.9567 138.8034 92.2672 2.2107 -129.0292 -0.2049 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.731643 7.170052 6.492210 7.958247 2.511514 2.224205 1.091570 3.101560 2.514724 3.143384 2.528769 1.865934 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0623,-.2255,.072;1.0003,-1.345,.2149;.6528,.7855,1.001;.5775,.3128,-1.1044;1.7734,-.3082,1.1016;1.6958,-.7654,-1.0535;.8229,-2.3957,.4812;1.3512,1.3674,-.2667;.2203,1.3247,1.8551;2.463,.2678,-.1565;2.2905,-.567,2.0316;2.1372,-1.3167,-1.8937;1.5331,2.4212,-.514;3.5372,.4708,-.2388;-1.9818,-.57,.2207;-2.5921,.6923,-.3016;-3.7661,-.1268,-.01;-1.9394,-1.4465,-.4268;-1.9596,-.7596,1.2952;-2.3316,.8914,-1.3493;-2.4171,1.5683,.3343;-4.2402,-.7125,-.799;-4.3231,.0124,.9184; 2.9812974 0.7867100 0.7636082 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 0.7484 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 1.91D+02 8.09D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 1.44D+01 6.03D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 6.21D-01 1.50D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.54D-02 1.51D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.16D-04 1.05D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.19D-06 1.14D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 1.45D-08 1.74D-05. 47 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.19D-10 1.18D-06. 12 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 9.37D-13 8.20D-08. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 7.40D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.66D-15 Solved reduced A of dimension 545 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.231 4.836 94.061 -9.442 0.125 93.135 166.562 4.381 111.603 -8.930 -0.913 113.451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H C H H H H C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 1 1 1 1 0.17784 -0.03437 -0.03400 -0.29035 -0.00666 0.01099 0.00015 0.01014 0.00028 -0.05051 -0.00199 -0.00215 -0.00246 -0.00633 0.10696 -0.00848 0.17943 0.00747 0.00519 0.00360 0.00129 -0.00987 -0.00913 99.96227 -19.32004 -19.11400 -163.20627 -3.74197 6.17543 0.33750 5.69884 0.63449 -28.39253 -4.44004 -4.81004 -5.49214 -14.14689 60.12427 -4.76824 100.85582 16.68576 11.59031 8.04913 2.88614 -22.05720 -20.40680 35.66902 -6.89387 -6.82035 -58.23605 -1.33523 2.20355 0.12043 2.03349 0.22640 -10.13116 -1.58432 -1.71634 -1.95973 -5.04796 21.45383 -1.70143 35.98787 5.95390 4.13571 2.87213 1.02985 -7.87056 -7.28165 33.34382 -6.44447 -6.37574 -54.43975 -1.24819 2.05990 0.11258 1.90093 0.21164 -9.47073 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-0.007093 -0.001429 -0.058248 -0.031512 -0.473617 -0.014003 -0.004420 0.005800 0.009210 0.001755 -0.031061 -0.069566 -0.028306 -0.028435 -0.495280 -0.007617 -0.045946 -0.000658 -0.060569 0.003368 -0.033933 -0.001269 0.004351 -0.002875 -0.000512 0.026944 0.016928 0.325756 -0.000231 0.012876 -0.004038 0.005597 0.038420 -0.033611 0.015978 0.021744 -0.000543 0.183158 0.003697 0.012782 0.003220 -0.009857 -0.001948 0.004344 0.001129 -0.005344 -0.004633 0.000752 -0.015583 -0.024283 -0.356809 -0.004383 -0.004498 -0.005309 0.001925 0.032781 0.000591 0.2425 -0.3553 0.9028 -0.1293 0.9104 0.393 0.9615 0.212 -0.1748 -0.1577 -0.0728 0.2306 -21.165 -9.775 30.94 -7.552 -3.488 11.04 -7.06 -3.261 10.32 1 C 13 0.5523 -0.463 0.6933 0.4884 0.8537 0.181 -0.6757 0.2386 0.6975 -0.0451 0.0182 0.0269 -6.046 2.44 3.606 -2.157 0.871 1.287 -2.017 0.814 1.203 2 C 13 0.4997 -0.0067 0.8662 0.7141 -0.5628 -0.4164 0.4902 0.8266 -0.2764 -0.0443 0.0201 0.0242 -5.944 2.702 3.242 -2.121 0.964 1.157 -1.983 0.901 1.081 3 C 13 0.6067 -0.2297 0.7611 -0.08 0.9348 0.3459 0.7909 0.2708 -0.5488 -0.7111 0.3486 0.3625 -95.419 46.781 48.639 -34.048 16.692 17.356 -31.829 15.604 16.224 4 C 13 0.41 -0.2821 0.8674 -0.1109 0.9285 0.3544 0.9053 0.2415 -0.3494 -0.013 0.0039 0.009 -1.738 0.526 1.212 -0.62 0.188 0.432 -0.58 0.175 0.404 5 C 13 0.7833 -0.3843 0.4887 -0.0936 0.7042 0.7038 0.6146 0.597 -0.5156 -0.0754 0.0272 0.0482 -10.121 3.647 6.474 -3.611 1.301 2.31 -3.376 1.217 2.159 6 C 13 0.2506 0.8934 -0.3729 0.5045 0.2083 0.8379 0.8262 -0.3981 -0.3985 -0.0065 0.0012 0.0053 -3.473 0.622 2.851 -1.239 0.222 1.017 -1.159 0.208 0.951 7 H 1 0.7046 0.119 0.6995 -0.1494 0.9886 -0.0178 -0.6937 -0.0919 0.7144 -0.0749 0.027 0.0479 -10.049 3.624 6.425 -3.586 1.293 2.293 -3.352 1.209 2.143 8 C 13 -0.404 0.3029 0.8632 -0.5305 0.6911 -0.4908 0.7452 0.6562 0.1186 -0.0071 0.0015 0.0055 -3.786 0.825 2.961 -1.351 0.294 1.057 -1.263 0.275 0.988 9 H 1 0.7448 -0.1583 0.6483 -0.1414 0.9119 0.3852 -0.6522 -0.3786 0.6568 -0.0447 0.0181 0.0266 -5.995 2.431 3.564 -2.139 0.867 1.272 -2.0 0.811 1.189 10 C 13 0.2841 -0.3272 0.9012 -0.0873 0.9272 0.3642 0.9548 0.1821 -0.2348 -0.003 0.001 0.0021 -1.616 0.513 1.103 -0.577 0.183 0.394 -0.539 0.171 0.368 11 H 1 -0.6373 0.6749 0.372 0.5738 0.0933 0.8137 0.5144 0.732 -0.4467 -0.0135 0.0061 0.0074 -7.203 3.257 3.947 -2.57 1.162 1.408 -2.403 1.086 1.316 12 H 1 0.4016 0.8744 0.2724 0.5827 -0.4734 0.6606 0.7066 -0.1066 -0.6996 -0.0137 0.0062 0.0076 -7.329 3.288 4.042 -2.615 1.173 1.442 -2.445 1.097 1.348 13 H 1 0.9903 0.1313 0.0451 0.0083 -0.3805 0.9247 -0.1386 0.9154 0.3779 -0.0066 0.0021 0.0045 -3.518 1.139 2.379 -1.255 0.406 0.849 -1.173 0.38 0.793 14 H 1 0.9788 0.1863 -0.0846 -0.0087 0.4511 0.8924 -0.2044 0.8728 -0.4432 -0.1966 0.0727 0.1239 -26.385 9.754 16.631 -9.415 3.48 5.935 -8.801 3.253 5.548 15 C 13 -0.1353 0.2838 0.9493 0.795 0.6029 -0.0669 -0.5913 0.7456 -0.3072 -0.0428 -0.0155 0.0583 -5.749 -2.081 7.83 -2.052 -0.742 2.794 -1.918 -0.694 2.612 16 C 13 0.8005 0.4479 -0.3982 0.0601 0.6011 0.7969 -0.5963 0.6619 -0.4543 -0.4033 -0.3943 0.7976 -54.121 -52.912 107.033 -19.312 -18.88 38.192 -18.053 -17.65 35.702 17 C 13 0.507 0.6439 0.573 -0.4549 -0.3648 0.8124 0.7321 -0.6726 0.1079 -0.0127 -0.0055 0.0182 -6.776 -2.921 9.697 -2.418 -1.042 3.46 -2.26 -0.974 3.234 18 H 1 -0.5115 0.0851 0.8551 0.4067 0.9006 0.1536 0.757 -0.4263 0.4952 -0.0159 0.0 0.0158 -8.46 0.005 8.455 -3.019 0.002 3.017 -2.822 0.002 2.82 19 H 1 0.9599 -0.2575 0.1105 0.127 0.7513 0.6476 -0.2498 -0.6076 0.7539 -0.0147 0.0011 0.0136 -7.837 0.566 7.271 -2.796 0.202 2.595 -2.614 0.189 2.425 20 H 1 0.7313 -0.2825 -0.6208 0.4533 -0.4787 0.7519 0.5096 0.8313 0.222 -0.0112 -0.0033 0.0146 -5.983 -1.785 7.768 -2.135 -0.637 2.772 -1.996 -0.596 2.591 21 H 1 0.7787 0.2573 -0.5722 -0.5185 0.7774 -0.3561 0.3532 0.574 0.7387 -0.0541 -0.0027 0.0568 -28.861 -1.431 30.292 -10.298 -0.511 10.809 -9.627 -0.477 10.104 22 H 1 1.40490119e-02 -2.08374340e-01 5.61036652e-01 1.82231369e+02 4.83593381e+00 9.40608185e+01 -9.44163429e+00 1.25171583e-01 9.31351548e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 1 1 1 1 1 1 -0.053086403 -0.023584486 0.028067158 0.001134461 0.007532655 0.005184932 0.003948881 -0.007319681 -0.001411869 0.016764248 0.007436265 -0.014905318 0.003603881 -0.001335002 0.004378453 0.001495067 0.004556580 -0.004939618 -0.000672011 0.001074402 -0.001550396 0.001696826 0.001366486 -0.005919449 -0.000678600 0.000247494 -0.002060370 0.002288444 0.000212668 -0.000444792 0.001566925 0.000355784 -0.000006078 0.000278831 0.000267739 0.000882801 0.000331445 -0.000659605 0.000480208 -0.000064875 0.000309615 -0.000541022 0.071200765 0.011120982 -0.004606457 0.006257027 -0.008119094 0.003941102 -0.041368027 0.006222301 -0.007370341 -0.004629812 -0.000511447 0.000020863 -0.003286648 -0.000139361 -0.000133005 -0.005101622 0.000540831 0.001739767 -0.000472857 0.000056453 -0.000430852 -0.000841633 0.000300406 -0.000125224 -0.000364315 0.000068015 -0.000250492 0.071200765 0.013307681 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3856 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.40D+02 8.80D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 2.03D+01 5.76D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 7.70D-01 1.90D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.82D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.66D-04 1.74D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.93D-06 1.62D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.09D-08 1.71D-05. 46 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.85D-10 1.64D-06. 13 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 1.55D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 1.23D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 545 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4313 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.35D+02 8.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 1.97D+01 5.84D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 7.62D-01 1.97D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.74D-02 1.95D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.59D-04 1.48D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.91D-06 1.60D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.14D-08 2.01D-05. 46 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.92D-10 1.84D-06. 12 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 1.65D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 1.30D-14 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 544 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4397 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.35D+02 8.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 1.97D+01 5.91D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 7.62D-01 1.97D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.73D-02 1.95D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.57D-04 1.46D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.90D-06 1.63D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.15D-08 2.05D-05. 47 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.95D-10 1.84D-06. 12 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 1.67D-12 1.17D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 1.33D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 545 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4401 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.35D+02 8.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 1.97D+01 5.90D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 7.62D-01 1.98D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.73D-02 1.95D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.57D-04 1.46D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.91D-06 1.63D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.15D-08 2.06D-05. 47 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.95D-10 1.84D-06. 12 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 1.68D-12 1.17D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 1.33D-14 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 545 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -425.473245444830 -425.510970589705 -0.037725144875 -425.558335116183 -0.047364526478 -425.564224026287 -0.005888910103 -425.565564250955 -0.001340224668 -425.566435798678 -0.000871547723 -425.566797495094 -0.000361696416 -425.566973609187 -0.000176114092 -425.567154881880 -0.000181272693 -425.567219409481 -0.000064527602 -425.567227543972 -0.000008134490 -425.567230093618 -0.000002549646 -425.567230265008 -0.000000171390 -425.567230293682 -0.000000028674 -425.567230298961 -0.000000005278 -425.567230299945 -0.000000000985 -425.567230300137 -0.000000000192 -425.567230300183 -0.000000000046 -425.567230300204 -0.000000000020 -425.567230300199 0.000000000004 -425.567230300 20 0.4401 4.205871789366e+02 -2.165162466393e+03 7.283380610078e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118448 LenY= 3221067382 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. 0.4401 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.35D+02 8.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 1.97D+01 5.91D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 7.62D-01 1.98D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.73D-02 1.95D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.57D-04 1.46D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.91D-06 1.63D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.15D-08 2.06D-05. 47 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.95D-10 1.84D-06. 12 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 1.68D-12 1.17D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 1.33D-14 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 545 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.557 5.461 94.976 -12.651 -0.878 95.612 189.147 6.300 112.758 -14.582 -2.800 117.649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H C H H H H C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 1 1 1 1 0.21878 -0.02924 -0.02942 -0.22332 -0.00035 0.01094 0.00124 0.00981 0.00134 -0.03893 -0.00083 -0.00098 -0.00113 -0.00503 0.07004 0.00516 0.12389 0.00788 0.00665 0.00109 0.00079 -0.00529 -0.00493 122.97715 -16.43387 -16.53731 -125.52620 -0.19876 6.14764 2.77730 5.51247 2.99866 -21.88501 -1.85864 -2.20038 -2.52941 -11.23877 39.37164 2.90268 69.63810 17.61492 14.85397 2.43795 1.77094 -11.81986 -11.01165 43.88131 -5.86401 -5.90092 -44.79087 -0.07092 2.19363 0.99101 1.96699 1.07000 -7.80911 -0.66321 -0.78515 -0.90256 -4.01027 14.04878 1.03575 24.84861 6.28544 5.30027 0.86992 0.63191 -4.21762 -3.92923 41.02076 -5.48175 -5.51625 -41.87103 -0.06630 2.05063 0.92641 1.83876 1.00024 -7.30005 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18.034819 0.648519e+06 5.811923 13.382447 B-TS-cubene-fo_tight_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2126 -0.4734 1.5767 1.6599 -62.3161 -64.9589 -66.7419 0.2694 0.1958 1.5515 2.3561 -0.2866 -2.0696 0.2694 0.1958 1.5515 4.6162 -0.0451 10.0265 0.5816 -1.9114 1.2776 -3.5108 -2.9151 0.4095 -3.0350 -1668.8576 -342.5891 -300.0773 18.5550 -7.6090 0.0473 1.4971 4.0644 5.7237 -345.4755 -311.1233 -107.0092 10.2138 0.1024 -4.0095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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) 0 1-A -425.5672303 0.440092 0. 0.035111 6.877E-9 3.588E-6 0.1913048 0.2000673 -425.367163 -425.3662188 -425.4105135 C01 [X(C11H12)] -0.0790953 -0.1919377 0.6191694 -0.0202863 -0.2092644 0.7098421 -0.1741842 -0.1717976 0.2295819 0.2758258 0.0805202 -0.2522854 0.0669048 0.0420967 -0.0296909 -0.0073002 0.2864246 -0.2928945 -0.1447061 -0.0408443 -0.0973601 0.0430649 -0.0096451 -0.1647186 0.087595 -0.0471839 0.2954646 -0.1316296 0.056731 0.2045921 0.5891238 0.1809786 -0.4148029 -0.1237489 -0.1414255 0.0277949 0.5326515 0.094236 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-0.0908248 -0.1648184 0.0099304 0.0920726 0.6072364 -0.0028924 -0.0566885 -0.3646842 0.0495018 0.0905835 0.1578574 0.0050495 -0.0153711 -1.1004798 -0.0530169 0.3302411 -0.395315 -0.1124538 0.0899105 0.1396454 0.0856117 0.0782807 0.0802853 0.014328 0.0254438 0.0732305 -0.0041677 -0.0028698 -0.0218757 -0.0237656 0.0259764 0.0914954 0.023928 0.0239567 0.0803106 0.0273825 0.0034079 -0.0331349 0.0268549 -0.023504 0.0150274 -0.0514144 0.0912809 0.0785138 0.0334969 0.0068491 0.0216968 0.0470954 -0.0358672 0.0584548 -0.0574465 -0.0144598 0.0346498 -0.0484987 -0.0426227 -0.0496304 -0.0701037 0.024959 -0.0924087 -0.0496421 0.0280179 0.064041 0.0795757 -0.0714385 -0.0576572 -0.0766302 0.0160146 -0.1035017 -0.0392525 0.0468882 0.0990852 0.1082737 -0.0584218 -0.0051033 -0.0238335 -0.0141747 198.3681476|5.5344336|94.9882924|-13.3646317|-0.9200904|95.7893191 -0.000000075 -0.000000113 -0.000000926 -0.000000424 -0.000000959 -0.000006101 0.000001981 -0.000003232 0.000000839 -0.000001868 0.000003160 -0.000000371 0.000001640 -0.000004007 -0.000004395 -0.000002279 0.000002455 -0.000005524 -0.000000444 -0.000001661 -0.000008937 0.000000096 0.000000209 0.000001377 0.000003723 -0.000005598 0.000003135 -0.000000276 -0.000000561 -0.000003780 0.000003086 -0.000006995 -0.000006076 -0.000004016 0.000004811 -0.000007888 0.000000171 0.000000858 0.000004237 -0.000000328 -0.000000803 -0.000005039 0.000000029 0.000000318 0.000001354 -0.000000252 0.000002108 0.000006176 -0.000000127 0.000001788 0.000005752 -0.000001508 0.000002254 -0.000001309 0.000001782 -0.000002894 0.000000705 -0.000001957 0.000005115 0.000006366 0.000001268 0.000000111 0.000008460 -0.000001758 0.000004371 0.000004853 0.000001536 -0.000000737 0.000007091 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0499,-.2298,.0665;1.0132,-1.351,.1911;.6725,.7723,.9994;.5813,.319,-1.1096;1.7933,-.3228,1.0816;1.6995,-.76,-1.077;.8374,-2.4041,.449;1.3617,1.3656,-.2679;.2466,1.3036,1.8617;2.4738,.2646,-.1763;2.3173,-.5903,2.0052;2.1344,-1.3036,-1.9255;1.5422,2.4215,-.5069;3.5475,.4679,-.2646;-1.9684,-.575,.2262;-2.582,.6923,-.2797;-3.7542,-.1291,.013;-1.9312,-1.4455,-.4296;-1.9384,-.7746,1.2987;-2.3293,.9009,-1.3275;-2.402,1.5623,.3629;-4.2345,-.7072,-.7779;-4.3042,.0017,.9467; Gaussian 16 GINC-N7362 ZW519 B-TS-cubene-fo_tight_redo ES64L-G16RevC.02 63 C1[X(C11H12)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0499,-.2298,.0665;1.0132,-1.351,.1911;.6725,.7723,.9994;.5813,.319,-1.1096;1.7933,-.3228,1.0816;1.6995,-.76,-1.077;.8374,-2.4041,.449;1.3617,1.3656,-.2679;.2466,1.3036,1.8617;2.4738,.2646,-.1763;2.3173,-.5903,2.0052;2.1344,-1.3036,-1.9255;1.5422,2.4215,-.5069;3.5475,.4679,-.2646;-1.9684,-.575,.2262;-2.582,.6923,-.2797;-3.7542,-.1291,.013;-1.9312,-1.4455,-.4296;-1.9384,-.7746,1.2987;-2.3293,.9009,-1.3275;-2.402,1.5623,.3629;-4.2345,-.7072,-.7779;-4.3042,.0017,.9467; B-TS-cubene-fo_tight_redo 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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9492035.1.houk_pod_xgold.q/Gau-2495.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 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 1.5501 1.5481 1.4432 1.9558 1.568 1.5584 1.0984 1.5691 1.5599 1.0988 1.5543 1.5533 1.5461 1.0951 1.5686 1.0976 1.5676 1.0976 1.0964 1.4961 1.0905 1.0913 1.4609 1.0978 1.0965 1.091 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 95.7214 92.329 122.5843 92.3382 121.5186 124.2426 84.9849 87.8385 127.0543 89.6747 125.1007 128.6959 85.0173 87.8667 127.2362 89.5668 124.9776 128.6766 91.9236 91.9738 95.4469 94.1586 90.3456 123.8374 90.3785 123.8108 124.6418 87.9087 89.8758 128.0043 85.0504 127.7866 124.8827 87.8206 89.9289 127.9873 85.1163 127.798 124.8739 90.1039 90.1255 124.5448 94.3023 123.9369 124.0394 103.014 93.3439 94.9061 119.1265 119.903 116.3642 77.5892 112.9136 113.987 118.8679 117.411 111.763 120.3895 120.5526 117.4986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 15 15 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 23 -2.6226 -92.4856 128.4507 89.963 0.1 -138.9637 -136.061 134.0761 -4.9877 2.6207 92.3716 -128.4133 -89.9565 -0.2056 139.0095 136.7551 -133.494 5.7212 -0.1002 -95.6201 95.7263 0.2065 -132.9193 131.5609 -166.9757 -46.0499 70.7891 70.9688 -168.1054 -51.2665 -47.4117 73.5141 -169.647 2.5813 -87.8234 138.6717 90.44 0.0353 -133.4696 -130.0803 139.515 6.0101 -0.0928 84.9588 -138.6472 -85.0864 -0.0348 136.3591 137.8412 -137.1072 -0.7132 -2.5846 87.7895 -138.6921 -90.481 -0.1069 133.4115 130.2823 -139.3436 -5.8253 0.191 -84.9245 138.6485 85.2209 0.1054 -136.3216 -138.0378 136.8467 0.4197 0.0997 -89.9567 138.8034 92.2672 2.2107 -129.0292 -0.2049 89.9101 -138.7927 -92.3268 -2.2118 129.0854 -0.0351 94.2674 -132.8033 -94.1962 0.1063 133.0357 132.887 -132.8104 0.1189 0.0353 -90.0984 133.2473 87.947 -2.1868 -138.841 -138.4747 131.3916 -5.2627 -0.107 90.0066 -133.4044 -87.9256 2.188 138.7769 138.4274 -131.459 5.13 178.0741 61.7357 -67.2158 76.6941 -39.6444 -168.5959 -78.3827 165.2788 36.3273 -95.8299 98.7638 13.6762 -151.73 153.3902 -12.0161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.27185 0.00117 0.00687 0.00888 0.01041 0.01270 0.01321 0.01385 0.01553 0.01691 0.01902 0.01914 0.01938 0.02200 0.02332 0.02523 0.02806 0.02907 0.03014 0.03308 0.03557 0.03989 0.04553 0.04813 0.05218 0.05641 0.05698 0.05803 0.07316 0.07669 0.07848 0.07870 0.10045 0.10216 0.10309 0.10563 0.11178 0.11993 0.13023 0.13726 0.13811 0.14517 0.14648 0.15771 0.16342 0.17945 0.24183 0.26423 0.28691 0.34128 0.34444 0.34530 0.34754 0.34813 0.34821 0.35038 0.35153 0.35440 0.36534 0.36717 0.36722 0.36882 0.36979 R4 A52 D117 D113 R3 1 0.57753 -0.54469 -0.17837 0.17836 -0.17143 D120 A53 A54 D123 A56 Angle between quadratic step and forces= 65.41 degrees. 1 2 0.00000291 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 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.92932 2.92540 2.72725 3.69594 2.96318 2.94490 2.07562 2.96524 2.94774 2.07636 2.93716 2.93527 2.92165 2.06935 2.96418 2.07415 2.96237 2.07408 2.07183 2.82729 2.06083 2.06233 2.76075 2.07453 2.07212 2.06179 2.06277 1.67065 1.61144 2.13950 1.61161 2.12090 2.16844 1.48327 1.53307 2.21752 1.56512 2.18342 2.24617 1.48383 1.53356 2.22069 1.56324 2.18127 2.24583 1.60437 1.60524 1.66586 1.64338 1.57683 2.16137 1.57740 2.16091 2.17541 1.53430 1.56863 2.23410 1.48441 2.23030 2.17961 1.53276 1.56956 2.23380 1.48556 2.23050 2.17946 1.57261 1.57299 2.17372 1.64589 2.16311 2.16490 1.79793 1.62916 1.65642 2.07915 2.09270 2.03094 1.35419 1.97071 1.98945 2.07464 2.04921 1.95063 2.10119 2.10404 2.05074 -0.04577 -1.61418 2.24189 1.57015 0.00175 -2.42537 -2.37471 2.34007 -0.08705 0.04574 1.61219 -2.24123 -1.57004 -0.00359 2.42617 2.38683 -2.32991 0.09985 -0.00175 -1.66889 1.67074 0.00360 -2.31988 2.29617 -2.91428 -0.80372 1.23550 1.23864 -2.93399 -0.89477 -0.82749 1.28306 -2.96090 0.04505 -1.53281 2.42028 1.57848 0.00062 -2.32948 -2.27033 2.43500 0.10490 -0.00162 1.48281 -2.41985 -1.48504 -0.00061 2.37992 2.40578 -2.39297 -0.01245 -0.04511 1.53222 -2.42063 -1.57919 -0.00187 2.32847 2.27385 -2.43201 -0.10167 0.00333 -1.48221 2.41987 1.48739 0.00184 -2.37926 -2.40921 2.38843 0.00733 0.00174 -1.57004 2.42258 1.61037 0.03858 -2.25198 -0.00358 1.56923 -2.42239 -1.61141 -0.03860 2.25297 -0.00061 1.64528 -2.31785 -1.64403 0.00186 2.32191 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.92931 2.92540 2.72725 3.69594 2.96318 2.94490 2.07562 2.96524 2.94774 2.07636 2.93716 2.93527 2.92165 2.06935 2.96418 2.07415 2.96237 2.07408 2.07183 2.82729 2.06083 2.06233 2.76074 2.07453 2.07212 2.06179 2.06277 1.67065 1.61144 2.13950 1.61161 2.12090 2.16844 1.48327 1.53307 2.21752 1.56512 2.18342 2.24617 1.48383 1.53356 2.22069 1.56324 2.18127 2.24583 1.60437 1.60524 1.66586 1.64338 1.57683 2.16137 1.57740 2.16091 2.17541 1.53430 1.56863 2.23410 1.48441 2.23030 2.17961 1.53276 1.56956 2.23380 1.48556 2.23050 2.17946 1.57261 1.57299 2.17372 1.64589 2.16311 2.16490 1.79793 1.62916 1.65642 2.07915 2.09270 2.03094 1.35419 1.97071 1.98945 2.07464 2.04921 1.95063 2.10119 2.10404 2.05074 -0.04577 -1.61418 2.24189 1.57015 0.00175 -2.42537 -2.37471 2.34007 -0.08705 0.04574 1.61219 -2.24123 -1.57004 -0.00359 2.42617 2.38683 -2.32991 0.09985 -0.00175 -1.66889 1.67074 0.00360 -2.31988 2.29617 -2.91427 -0.80371 1.23551 1.23865 -2.93399 -0.89476 -0.82748 1.28307 -2.96089 0.04505 -1.53281 2.42028 1.57848 0.00062 -2.32948 -2.27033 2.43500 0.10490 -0.00162 1.48281 -2.41985 -1.48504 -0.00061 2.37992 2.40578 -2.39297 -0.01245 -0.04511 1.53222 -2.42063 -1.57919 -0.00187 2.32847 2.27385 -2.43201 -0.10167 0.00333 -1.48221 2.41987 1.48739 0.00184 -2.37926 -2.40921 2.38843 0.00733 0.00174 -1.57004 2.42258 1.61037 0.03858 -2.25198 -0.00358 1.56923 -2.42239 -1.61141 -0.03860 2.25297 -0.00061 1.64528 -2.31785 -1.64403 0.00186 2.32191 2.31932 -2.31798 0.00207 0.00062 -1.57251 2.32560 1.53496 -0.03817 -2.42323 -2.41684 2.29322 -0.09185 -0.00187 1.57091 -2.32835 -1.53459 0.03819 2.42211 2.41601 -2.29439 0.08954 3.10798 1.07749 -1.17314 1.33856 -0.69193 -2.94255 -1.36804 2.88466 0.63403 -1.67255 1.72375 0.23870 -2.64819 2.67716 -0.20972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.966087e-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 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 1.5501 1.5481 1.4432 1.9558 1.568 1.5584 1.0984 1.5691 1.5599 1.0988 1.5543 1.5533 1.5461 1.0951 1.5686 1.0976 1.5676 1.0976 1.0964 1.4961 1.0905 1.0913 1.4609 1.0978 1.0965 1.091 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 95.7214 92.329 122.5843 92.3382 121.5186 124.2426 84.9849 87.8385 127.0543 89.6747 125.1007 128.6959 85.0173 87.8667 127.2362 89.5668 124.9776 128.6766 91.9236 91.9738 95.4469 94.1586 90.3456 123.8374 90.3785 123.8108 124.6418 87.9087 89.8758 128.0043 85.0504 127.7866 124.8827 87.8206 89.9289 127.9873 85.1163 127.798 124.8739 90.1039 90.1255 124.5448 94.3023 123.9369 124.0394 103.014 93.3439 94.9061 119.1265 119.903 116.3642 77.5892 112.9136 113.987 118.8679 117.411 111.763 120.3895 120.5526 117.4986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 15 15 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 -2.6226 -92.4856 128.4507 89.963 0.1 -138.9637 -136.061 134.0761 -4.9877 2.6207 92.3716 -128.4133 -89.9565 -0.2056 139.0095 136.7551 -133.494 5.7212 -0.1002 -95.6201 95.7263 0.2065 -132.9193 131.5609 -166.9757 -46.0499 70.7891 70.9688 -168.1054 -51.2665 -47.4117 73.5141 -169.647 2.5813 -87.8234 138.6717 90.44 0.0353 -133.4696 -130.0803 139.515 6.0101 -0.0928 84.9588 -138.6472 -85.0864 -0.0348 136.3591 137.8412 -137.1072 -0.7132 -2.5846 87.7895 -138.6921 -90.481 -0.1069 133.4115 130.2823 -139.3436 -5.8253 0.191 -84.9245 138.6485 85.2209 0.1054 -136.3216 -138.0378 136.8467 0.4197 0.0997 -89.9567 138.8034 92.2672 2.2107 -129.0292 -0.2049 89.9101 -138.7927 -92.3268 -2.2118 129.0854 -0.0351 94.2674 -132.8033 -94.1962 0.1063 133.0357 132.887 -132.8104 0.1189 0.0353 -90.0984 133.2473 87.947 -2.1868 -138.841 -138.4747 131.3916 -5.2627 -0.107 90.0066 -133.4044 -87.9256 2.188 138.7769 138.4274 -131.459 5.13 178.0741 61.7357 -67.2158 76.6941 -39.6444 -168.5959 -78.3827 165.2788 36.3273 -95.8299 98.7638 13.6762 -151.73 153.3902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 214 A 214 359 225 39 39 590.6849524573 23 23 23 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 -0.0149563090 0.000000 1.550127 0.000000 1.548054 2.297350 0.000000 1.443200 2.160449 2.159073 0.000000 2.106347 1.568047 1.569136 2.585025 0.000000 2.156202 1.558375 2.777417 1.554281 2.204440 0.000000 2.379328 1.098370 3.227948 3.148073 2.376106 2.403159 0.000000 2.156365 2.777101 1.559876 1.553276 2.204176 2.299302 3.872951 0.000000 2.379546 3.228892 1.098763 3.148009 2.376170 3.873685 4.011515 2.404714 0.000000 2.583102 2.208701 2.210109 2.110808 1.546071 1.568574 3.192272 1.567620 3.192697 0.000000 3.080963 2.360126 2.360851 3.680029 1.095052 3.148093 2.811013 3.147399 2.809876 2.348246 0.000000 3.145241 2.395742 3.873232 2.389785 3.181411 1.097595 2.920902 3.235680 4.970402 2.373682 3.999140 0.000000 3.145356 3.872877 2.396944 2.388929 3.180847 3.235993 4.969637 1.097557 2.922067 2.372676 3.997835 4.029904 0.000000 3.679381 3.152588 3.155298 3.087787 2.348343 2.362757 4.012790 2.362955 4.014408 1.096364 2.790242 2.809609 2.810055 0.000000 1.955808 3.081155 3.063865 3.014064 3.865980 3.896966 3.356765 3.885813 3.333192 4.538693 4.640271 4.689784 4.673407 5.635028 0.000000 2.716888 4.162006 3.497758 3.291549 4.693291 4.590868 4.670215 4.000758 3.600052 5.074874 5.555980 5.379292 4.477807 6.133594 1.496136 0.000000 3.705982 4.924700 4.623931 4.500785 5.652779 5.597211 5.142779 5.337118 4.634263 6.243223 6.406560 6.309726 5.901454 7.331260 1.852890 1.460923 0.000000 2.294186 3.010653 3.706756 3.144650 4.173311 3.751215 3.058788 4.332646 4.189358 4.732086 4.970871 4.334454 5.198518 5.805587 1.090542 2.239650 2.291689 0.000000 2.319761 3.204812 3.049389 3.653014 3.765168 4.344937 3.329006 4.233788 3.067531 4.766780 4.317799 5.221416 5.058589 5.837988 1.091338 2.248875 2.316665 1.854005 0.000000 2.901239 4.306943 3.800214 2.976156 4.929206 4.364936 4.909893 3.868039 4.119236 4.979912 5.909417 5.014219 4.239555 5.987779 2.173137 1.097794 2.210893 2.543699 3.139596 0.000000 2.971827 4.492276 3.237542 3.551603 4.655175 4.928359 5.121860 3.821236 3.054205 5.074228 5.440800 5.833484 4.129327 6.081739 2.185095 1.096520 2.193541 3.145879 2.559605 1.816627 0.000000 4.295470 5.375076 5.424555 4.935037 6.319767 5.941750 5.487101 5.989435 5.575898 6.804889 7.119301 6.498862 6.575106 7.886879 2.482072 2.222017 1.091050 2.443591 3.096604 2.553014 3.132106 0.000000 4.350556 5.538578 5.036282 5.310101 6.107643 6.381263 5.698412 5.952974 4.820990 6.875405 6.731643 7.170052 6.492210 7.958247 2.511514 2.224205 1.091570 3.101560 2.514724 3.143384 2.528769 1.865934 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0623,-.2255,.072;1.0003,-1.345,.2149;.6528,.7855,1.001;.5775,.3128,-1.1044;1.7734,-.3082,1.1016;1.6958,-.7654,-1.0535;.8229,-2.3957,.4812;1.3512,1.3674,-.2667;.2203,1.3247,1.8551;2.463,.2678,-.1565;2.2905,-.567,2.0316;2.1372,-1.3167,-1.8937;1.5331,2.4212,-.514;3.5372,.4708,-.2388;-1.9818,-.57,.2207;-2.5921,.6923,-.3016;-3.7661,-.1268,-.01;-1.9394,-1.4465,-.4268;-1.9596,-.7596,1.2952;-2.3316,.8914,-1.3493;-2.4171,1.5683,.3343;-4.2402,-.7125,-.799;-4.3231,.0124,.9184; 2.9812974 0.7867100 0.7636082 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -425.567230300207 -425.567230300 1 0.4401 4.205871790559e+02 -2.165162465515e+03 7.283380600105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118448 LenY= 3221067382 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. 0.4401 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130356. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.35D+02 8.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 1.97D+01 5.91D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 7.62D-01 1.98D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 1.73D-02 1.95D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 1.57D-04 1.46D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 1.91D-06 1.63D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.15D-08 2.06D-05. 47 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 1.95D-10 1.84D-06. 12 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 1.68D-12 1.17D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 1.33D-14 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 545 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.557 5.461 94.976 -12.651 -0.878 95.612 189.147 6.300 112.758 -14.582 -2.800 117.649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H C H H H H C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 1 1 1 1 0.21878 -0.02924 -0.02942 -0.22332 -0.00035 0.01094 0.00124 0.00981 0.00134 -0.03893 -0.00083 -0.00098 -0.00113 -0.00503 0.07004 0.00516 0.12389 0.00788 0.00665 0.00109 0.00079 -0.00529 -0.00493 122.97718 -16.43390 -16.53733 -125.52615 -0.19873 6.14761 2.77731 5.51245 2.99866 -21.88500 -1.85865 -2.20037 -2.52940 -11.23878 39.37166 2.90267 69.63813 17.61491 14.85397 2.43795 1.77094 -11.81987 -11.01166 43.88131 -5.86402 -5.90093 -44.79085 -0.07091 2.19362 0.99101 1.96698 1.07000 -7.80911 -0.66321 -0.78515 -0.90255 -4.01028 14.04879 1.03575 24.84862 6.28544 5.30026 0.86992 0.63191 -4.21762 -3.92924 41.02077 -5.48176 -5.51626 -41.87102 -0.06629 2.05062 0.92641 1.83876 1.00025 -7.30005 -0.61998 -0.73396 -0.84372 -3.74885 13.13297 0.96823 23.22878 5.87570 4.95475 0.81321 0.59072 -3.94268 -3.67310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.293229 0.012359 0.010804 0.010442 0.009492 -0.016319 0.001855 -0.005641 0.000288 -0.005852 0.001548 -0.001512 0.002658 -0.004391 -0.173447 0.003719 0.064913 0.004531 0.005567 -0.006837 -0.002012 -0.010080 -0.005526 -0.117963 0.002244 0.015054 0.232854 -0.000199 0.013560 -0.001248 0.020388 0.002239 0.013054 -0.000128 -0.002132 -0.006442 0.002859 0.091623 0.019469 0.100616 0.000577 0.004522 0.001538 0.005225 0.002560 -0.015764 -0.175266 -0.014603 -0.025858 -0.243296 -0.009294 0.002758 -0.000607 -0.014747 -0.002527 -0.007202 -0.001420 0.003644 0.003783 0.001532 0.081823 -0.023188 -0.165529 -0.005108 -0.010089 0.005299 -0.003213 0.007521 0.021290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.088966 0.006307 0.004549 0.099255 0.002527 0.028919 -0.003578 -0.004648 0.002626 0.006931 0.000237 0.006917 -0.005036 -0.000944 -0.052520 -0.034498 -0.323720 -0.006461 -0.003200 0.002598 0.004293 0.000508 -0.016974 -0.058953 -0.019794 -0.017240 -0.380144 -0.003606 -0.040965 -0.000105 -0.049452 0.002885 -0.026760 -0.000085 0.002298 -0.002292 -0.000812 0.021795 0.013284 0.150763 0.001542 0.004420 -0.002189 0.003671 0.025210 -0.019707 0.008341 0.015957 0.000684 0.126829 0.002924 0.011250 0.001937 -0.010824 0.000083 0.003141 0.000536 -0.003151 -0.003737 0.000484 -0.004768 -0.017225 -0.156732 -0.005117 -0.001813 -0.004174 0.001826 0.019442 0.000438 0.1736 -0.3257 0.9294 -0.1459 0.9248 0.3513 0.9739 0.1966 -0.1131 -0.1892 -0.1288 0.318 -25.389 -17.287 42.677 -9.059 -6.169 15.228 -8.469 -5.766 14.235 1 C 13 0.4084 -0.4334 0.8034 0.3194 0.8923 0.319 0.8551 -0.1263 -0.5028 -0.0333 0.0102 0.0231 -4.465 1.37 3.095 -1.593 0.489 1.105 -1.489 0.457 1.033 2 C 13 0.3716 -0.0486 0.9271 -0.5358 0.8043 0.2569 0.7581 0.5923 -0.2728 -0.0328 0.0122 0.0206 -4.402 1.643 2.759 -1.571 0.586 0.985 -1.468 0.548 0.92 3 C 13 0.5738 -0.2013 0.7938 -0.126 0.9361 0.3284 0.8092 0.2885 -0.5118 -0.5503 0.264 0.2863 -73.839 35.426 38.413 -26.348 12.641 13.707 -24.63 11.817 12.813 4 C 13 0.201 -0.2993 0.9328 -0.1308 0.9355 0.3283 0.9708 0.188 -0.1488 -0.011 5.0E-4 0.0105 -1.477 0.064 1.414 -0.527 0.023 0.504 -0.493 0.021 0.472 5 C 13 0.748 -0.3739 0.5483 -0.0414 0.7983 0.6008 0.6624 0.4721 -0.5817 -0.0608 0.0205 0.0403 -8.159 2.755 5.404 -2.911 0.983 1.928 -2.721 0.919 1.803 6 C 13 0.4551 0.7933 -0.4044 0.4161 0.212 0.8843 0.7872 -0.5707 -0.2336 -0.0043 -2.0E-4 0.0045 -2.288 -0.103 2.39 -0.816 -0.037 0.853 -0.763 -0.034 0.797 7 H 1 0.6639 0.1351 0.7355 -0.2405 0.9699 0.0389 0.7081 0.2027 -0.6764 -0.0614 0.0211 0.0403 -8.236 2.832 5.403 -2.939 1.011 1.928 -2.747 0.945 1.802 8 C 13 -0.5772 0.2116 0.7887 -0.5187 0.6509 -0.5543 0.6306 0.7291 0.266 -0.0046 1.0E-4 0.0045 -2.463 0.04 2.423 -0.879 0.014 0.865 -0.822 0.013 0.808 9 H 1 0.6958 -0.1483 0.7028 -0.1567 0.9236 0.35 0.701 0.3536 -0.6194 -0.0344 0.0131 0.0213 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