Gaussian 16 GINC-N7011 ZW519 D-TS-BCB-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 42 42 228 (5D, 7F) def2SVP 66 66 66 66 66 66 66 66 C1[X(C12H12)] C1[X(C12H12)] C1[X(C12H12)] C1[X(C12H12)] C1[X(C12H12)] C1[X(C12H12)] C1[X(C12H12)] C1[X(C12H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0839,-.0051,-.2259;.9724,-1.2496,-.4523;.6582,.3585,1.1651;.9774,.872,-.9294;1.6325,-.8471,.9112;1.9647,-.3078,-1.1965;.6395,-2.2643,-.7143;1.6504,1.2967,.4116;.1245,.5312,2.1098;2.6176,.0869,.1717;1.9142,-1.569,1.685;2.5188,-.5157,-2.1221;1.9716,2.3049,.7076;3.6987,.1145,.3576;-1.6961,-.1239,-.527;-2.4118,1.1562,-.1029;-2.4017,-1.0178,.4932;-1.7537,-.4118,-1.5796;-3.3423,.0235,.0367;-2.619,1.9155,-.8635;-1.9774,1.5873,.8157;-1.979,-.9157,1.5057;-2.6122,-2.0598,.2282;-4.1575,-.1724,-.6622; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492037.1.houk_pod_xgold.q/Gau-6199.inp" -scrdir="/work/9492037.1.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 D-TS-BCB-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 24 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 12 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 12.0000000 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 0 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 -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 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 24 1.5458 1.5482 1.4362 1.8091 1.5675 1.5573 1.0996 1.5708 1.5596 1.0987 1.5614 1.5593 1.5459 1.095 1.5665 1.0986 1.5673 1.0988 1.0973 1.5267 1.529 1.0929 1.7463 1.4726 1.0945 1.1038 1.4756 1.102 1.0956 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 96.168 93.5734 119.2295 93.7776 121.9977 124.7992 84.719 87.099 127.1445 89.546 124.8653 129.5765 84.5286 86.7435 128.9943 89.3702 124.1198 129.0428 90.8971 90.7757 94.5852 94.3823 90.4181 123.6278 90.5043 123.4586 124.9186 88.4158 90.0345 127.5528 85.6275 127.3001 124.9807 88.6898 90.1282 127.4282 85.6708 127.4242 124.6872 90.0013 89.9958 124.1896 94.071 124.3976 124.2371 111.0982 112.4233 103.2656 150.2565 95.0792 117.6305 117.6634 106.464 118.5172 111.9729 118.675 118.0469 112.4509 112.4464 118.9036 117.6057 118.2874 112.5868 118.8308 99.7477 123.3245 123.1907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 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 2 3 3 3 3 4 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 23 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 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 15 15 15 15 15 16 16 16 16 17 17 17 17 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 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 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 17 18 19 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 24 -3.4421 -93.254 127.1134 90.7525 0.9406 -138.692 -135.6024 134.5857 -5.0469 3.4361 93.1147 -126.9151 -90.5757 -0.8971 139.0731 133.7267 -136.5947 3.3755 -0.937 -95.5353 95.4942 0.8959 -130.6707 134.731 173.8109 68.6301 -59.1988 122.5791 54.1546 -51.0263 -178.8551 2.9228 -67.7732 -172.9541 59.2171 -119.005 3.3829 -87.1549 139.0304 90.5115 -0.0263 -133.841 -129.0453 140.4169 6.6022 -0.8638 84.7611 -138.886 -85.5989 0.026 136.3789 137.083 -137.2921 -0.9393 -3.3787 87.0793 -139.1357 -90.1674 0.2906 134.0755 130.9407 -138.6013 -4.8164 0.8247 -84.842 139.2391 85.3801 -0.2866 -136.2055 -139.1125 135.2208 -0.6981 0.9286 -89.2272 139.1243 91.7789 1.6231 -130.0254 -0.8877 89.3402 -139.3048 -91.85 -1.6221 129.7329 0.0262 94.0971 -133.0504 -94.3601 -0.2891 132.5633 132.909 -133.02 -0.1676 -0.0264 -90.0222 132.8981 88.3821 -1.6137 -138.6934 -138.1253 131.8788 -5.2009 0.2912 90.2922 -132.5264 -88.3852 1.6158 138.7972 138.0808 -131.9182 5.2632 95.9163 -37.5472 -147.6758 78.8607 -22.7417 -156.2053 37.0296 -97.6213 -78.2872 147.0619 156.8035 22.1526 178.2915 0.096 149.3603 8.3098 -68.9588 149.9908 69.555 -149.3237 -149.7655 -8.6442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 240 A 228 A 384 240 679.3971765737 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 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.12588 0.00071 0.00783 0.00881 0.00973 0.01058 0.01255 0.01280 0.01325 0.01385 0.01547 0.01911 0.01915 0.02170 0.02319 0.02415 0.02465 0.02555 0.02802 0.02821 0.02901 0.03028 0.03162 0.03321 0.03730 0.04092 0.04212 0.04836 0.05192 0.05578 0.05644 0.05972 0.07282 0.07484 0.07749 0.07911 0.09380 0.09994 0.10238 0.11806 0.13581 0.13629 0.14328 0.14466 0.14750 0.16493 0.17815 0.19214 0.21897 0.24026 0.26439 0.28306 0.29283 0.30582 0.33588 0.34021 0.34502 0.34562 0.34736 0.34749 0.35209 0.35510 0.35628 0.35865 0.36830 0.36994 8.326672685e-16 0.00000000e+00 Linear search 1 2 0.00000585 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.91639 2.91847 2.69718 3.80515 2.96616 2.94618 2.07569 2.96955 2.94788 2.07489 2.94149 2.93933 2.91873 2.06910 2.96347 2.07471 2.96461 2.07481 2.07153 2.85142 2.85535 2.06056 3.18188 2.80109 2.06904 2.08370 2.80228 2.08270 2.07032 2.06007 1.68873 1.63298 2.08794 1.63453 2.10138 2.19389 1.47078 1.51871 2.22712 1.56349 2.18145 2.25753 1.46909 1.51584 2.24387 1.56237 2.17482 2.25210 1.59371 1.59274 1.66893 1.65088 1.57720 2.15839 1.57756 2.15615 2.17745 1.53764 1.56885 2.23540 1.48065 2.22850 2.17980 1.53994 1.56940 2.23432 1.48096 2.22958 2.17753 1.57364 1.57385 2.17191 1.65142 2.16299 2.16136 1.91645 1.91493 1.72371 2.63071 1.69251 2.10814 2.10830 1.92877 2.05970 1.99722 2.06564 2.05889 1.96868 1.99986 2.06413 2.05603 2.06187 1.96945 2.08461 1.73472 2.17298 2.17064 -0.06169 -1.63037 2.21684 1.58080 0.01213 -2.42385 -2.34486 2.36965 -0.06632 0.06163 1.62956 -2.21515 -1.57949 -0.01156 2.42692 2.33572 -2.37954 0.05894 -0.01213 -1.68162 1.68106 0.01158 -2.29675 2.31695 2.97591 1.13572 -1.08552 2.05421 0.89230 -0.94790 3.11405 -0.02940 -1.21663 -3.05683 1.00512 -2.13833 0.06040 -1.51770 2.43417 1.57959 0.00149 -2.32983 -2.25587 2.44922 0.11790 -0.01111 1.46956 -2.43152 -1.48213 -0.00147 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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 2.91639 2.91847 2.69718 3.80515 2.96616 2.94618 2.07569 2.96955 2.94788 2.07489 2.94149 2.93933 2.91873 2.06910 2.96347 2.07471 2.96461 2.07481 2.07153 2.85142 2.85535 2.06056 3.18188 2.80109 2.06904 2.08370 2.80228 2.08270 2.07032 2.06007 1.68873 1.63298 2.08794 1.63453 2.10138 2.19389 1.47078 1.51871 2.22712 1.56349 2.18145 2.25753 1.46909 1.51584 2.24387 1.56237 2.17482 2.25210 1.59371 1.59274 1.66893 1.65088 1.57720 2.15839 1.57756 2.15615 2.17745 1.53764 1.56885 2.23540 1.48065 2.22850 2.17980 1.53994 1.56940 2.23432 1.48096 2.22958 2.17753 1.57364 1.57385 2.17191 1.65142 2.16299 2.16136 1.91645 1.91493 1.72371 2.63071 1.69251 2.10814 2.10830 1.92877 2.05970 1.99722 2.06564 2.05889 1.96868 1.99986 2.06413 2.05603 2.06187 1.96945 2.08461 1.73472 2.17298 2.17064 -0.06169 -1.63037 2.21684 1.58080 0.01213 -2.42385 -2.34486 2.36966 -0.06632 0.06163 1.62956 -2.21515 -1.57949 -0.01156 2.42692 2.33572 -2.37954 0.05894 -0.01213 -1.68162 1.68106 0.01158 -2.29675 2.31695 2.97590 1.13570 -1.08553 2.05420 0.89228 -0.94791 3.11404 -0.02941 -1.21664 -3.05684 1.00511 -2.13834 0.06040 -1.51770 2.43417 1.57959 0.00149 -2.32983 -2.25587 2.44922 0.11790 -0.01111 1.46956 -2.43152 -1.48213 -0.00147 2.38065 2.40384 -2.39868 -0.01657 -0.06037 1.51740 -2.43557 -1.57679 0.00098 2.33120 2.27318 -2.43223 -0.10202 0.01059 -1.47037 2.43438 1.47999 -0.00097 -2.37940 -2.42224 2.37998 0.00155 0.01200 -1.55984 2.43710 1.60711 0.03527 -2.25097 -0.01145 1.56073 -2.43844 -1.60743 -0.03526 2.24875 -0.00148 1.64995 -2.31837 -1.65241 -0.00098 2.31389 2.31602 -2.31573 -0.00087 0.00149 -1.57260 2.32489 1.53917 -0.03492 -2.42061 -2.41822 2.29087 -0.09482 0.00098 1.57488 -2.32158 -1.53896 0.03494 2.42166 2.41794 -2.29135 0.09537 1.68881 -0.69118 -2.60625 1.29694 -0.29679 -2.67678 0.69673 -1.69335 -1.29262 2.60049 2.68121 0.29113 -3.13830 0.00133 2.61772 0.10618 -1.19197 2.57968 1.19592 -2.57456 -2.62240 -0.10969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.208046e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 24 1.5433 1.5444 1.4273 2.0136 1.5696 1.559 1.0984 1.5714 1.5599 1.098 1.5566 1.5554 1.5445 1.0949 1.5682 1.0979 1.5688 1.0979 1.0962 1.5089 1.511 1.0904 1.6838 1.4823 1.0949 1.1026 1.4829 1.1021 1.0956 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 96.7568 93.5629 119.63 93.6518 120.4005 125.7004 84.2695 87.0159 127.6046 89.5814 124.9878 129.3469 84.1728 86.8514 128.5641 89.5173 124.6082 129.0359 91.3128 91.2574 95.6227 94.5885 90.3672 123.6666 90.3877 123.5383 124.7588 88.1003 89.8882 128.0787 84.8349 127.6836 124.8933 88.2321 89.92 128.0169 84.8526 127.7453 124.7635 90.1631 90.175 124.4411 94.6195 123.93 123.8371 109.8045 109.7177 98.7612 150.7284 96.9739 120.7873 120.7964 110.5104 118.0124 114.4321 118.3523 117.9658 112.7972 114.5837 118.2661 117.8021 118.1365 112.8414 119.4393 99.3919 124.5024 124.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 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 2 3 3 3 3 4 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 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 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 15 15 15 15 15 16 16 16 16 17 17 17 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 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 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 17 18 19 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 -3.5348 -93.4132 127.0155 90.5734 0.6949 -138.8764 -134.3504 135.7712 -3.8001 3.5313 93.367 -126.9185 -90.498 -0.6623 139.0521 133.8268 -136.3375 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0171074883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 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6.313441 1.510984 2.261308 0.000000 2.431548 3.204940 3.817654 3.200226 4.342769 3.880636 3.285407 4.397660 4.288487 4.857446 5.159258 4.456871 5.231632 5.933196 1.090403 2.269382 2.271374 0.000000 3.578373 4.639746 4.294258 4.654962 5.237511 5.593669 4.748071 5.309280 4.163717 6.090186 5.832672 6.405502 5.969075 7.176112 1.683777 1.482271 1.482901 2.304489 0.000000 3.503386 4.929228 4.232919 3.924145 5.467653 5.274549 5.414156 4.628636 4.286460 5.776650 6.336210 6.008721 4.993840 6.816341 2.242189 1.094887 3.247557 2.596721 2.222009 0.000000 2.945144 4.397303 3.041838 3.695452 4.456291 4.981255 4.984560 3.837140 2.725999 5.027423 5.156502 5.940644 4.202153 6.032899 2.206570 1.102645 2.656804 3.151601 2.223928 1.830346 0.000000 2.949560 3.638559 3.076339 4.329898 3.762385 4.918037 3.739618 4.517523 2.741792 5.000075 4.041749 5.885913 5.295824 5.994531 2.209824 2.656571 1.102117 3.154885 2.222211 3.745597 2.583796 0.000000 3.508690 3.812352 4.272197 4.851558 4.556660 5.177636 3.453653 5.523744 4.302493 5.737580 4.871801 5.920659 6.446011 6.760932 2.247487 3.247959 1.095564 2.602889 2.220699 4.134080 3.746497 1.830938 0.000000 4.421449 5.383291 5.305578 5.409764 6.163103 6.302301 5.359796 6.234477 5.241542 6.971838 6.770847 7.004568 6.899676 8.066614 2.414099 2.283889 2.283102 2.602630 1.090143 2.622395 3.175573 3.172439 2.617774 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0161,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0544;2.6636,.0877,.1743;1.9403,-1.4686,1.7766;2.5889,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6554,-2.0615,.2722;-4.2533,-.2041,-.6493; 2.5387902 0.6989164 0.6717015 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= 240 240 240 240 240 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 1 0.7789 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.00D+02 8.83D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 1.85D+01 7.56D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 8.37D-01 1.50D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 1.58D-02 1.56D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 1.33D-04 1.27D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 1.54D-06 1.27D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 1.87D-08 1.46D-05. 53 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 1.79D-10 1.47D-06. 12 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 1.46D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 1.12D-14 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 572 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.491 8.605 104.583 -9.633 -1.436 98.467 174.250 7.463 124.245 -9.564 -2.065 121.392 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 H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 0.17318 -0.03742 -0.03142 -0.31535 -0.00499 0.00750 0.00037 0.01091 0.00109 -0.05252 -0.00208 -0.00161 -0.00220 -0.00647 0.05883 -0.00801 -0.01016 0.00313 0.14049 0.00025 0.00868 0.00886 0.00036 -0.00960 97.34117 -21.03613 -17.66213 -177.25670 -2.80289 4.21305 0.83283 6.13020 2.44338 -29.52131 -4.64064 -3.60098 -4.91578 -14.45580 33.07011 -4.50311 -5.71356 6.99435 78.97000 0.55001 19.40091 19.79122 0.79895 -21.45968 34.73375 -7.50621 -6.30229 -63.24960 -1.00014 1.50332 0.29717 2.18741 0.87186 -10.53394 -1.65590 -1.28492 -1.75407 -5.15819 11.80024 -1.60682 -2.03874 2.49576 28.17846 0.19626 6.92273 7.06200 0.28509 -7.65735 32.46952 -7.01690 -5.89145 -59.12647 -0.93494 1.40532 0.27780 2.04481 0.81503 -9.84725 -1.54795 -1.20116 -1.63973 -4.82194 11.03100 -1.50208 -1.90584 2.33306 26.34156 0.18346 6.47145 6.60164 0.26650 -7.15818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.227208 0.013589 0.019966 0.205872 0.010579 0.002841 0.003545 0.016960 0.001832 0.006638 0.002513 -0.001509 0.003994 -0.005802 -0.172418 0.037318 0.031669 0.000372 0.017704 -0.007124 0.001837 0.003679 -0.003738 0.022169 -0.119515 -0.022432 0.008225 -0.057700 -0.004126 -0.015140 -0.005576 0.019078 0.001691 0.000800 -0.001173 0.000129 -0.000695 0.003209 0.080428 -0.016306 -0.024553 0.001646 -0.339970 0.009256 0.002304 -0.004266 0.010909 -0.045580 -0.107693 0.008843 -0.028191 -0.148172 -0.006453 0.012298 0.002031 -0.036038 -0.003523 -0.007438 -0.001340 0.001380 -0.003299 0.002592 0.091990 -0.021012 -0.007115 -0.002018 0.322267 -0.002131 -0.004141 0.000587 -0.007172 0.023411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.024731 0.020444 0.009687 0.266274 0.001315 0.056089 -0.004370 0.022077 0.001747 0.022451 -0.000010 0.008484 -0.004628 0.000574 -0.021812 -0.015674 -0.007318 -0.006736 -0.140139 0.001902 0.007877 -0.003714 -0.003376 0.007585 0.047433 -0.017107 -0.015951 -0.291832 -0.001674 -0.028660 -0.002394 -0.052510 0.005782 -0.024866 0.000009 0.006348 -0.006696 -0.002818 -0.041307 -0.040090 -0.035243 -0.011222 -0.538136 -0.000392 0.009673 0.010866 -0.000164 0.027120 0.044016 0.027807 0.024655 0.453239 0.008168 0.030814 0.000161 0.024116 0.001175 0.021679 0.001980 -0.005871 -0.008487 0.001422 0.004878 0.013285 -0.008401 -0.001907 0.184745 -0.008419 0.004594 -0.003532 -0.000504 0.020260 0.0355 0.7385 -0.6734 -0.1668 0.6687 0.7246 0.9854 0.0866 0.1469 -0.1585 -0.078 0.2365 -21.264 -10.466 31.73 -7.588 -3.734 11.322 -7.093 -3.491 10.584 1 C 13 -0.385 0.7848 -0.4856 0.6711 0.5993 0.4365 -0.6336 0.1578 0.7574 -0.0497 0.0207 0.0289 -6.665 2.78 3.884 -2.378 0.992 1.386 -2.223 0.927 1.296 2 C 13 0.272 -0.4389 0.8564 -0.2615 0.8228 0.5047 0.9261 0.3612 -0.109 -0.0459 0.0203 0.0256 -6.158 2.72 3.438 -2.197 0.971 1.227 -2.054 0.907 1.147 3 C 13 0.3903 -0.6183 0.6822 -0.0633 0.7212 0.6898 0.9185 0.3125 -0.2424 -0.7259 0.3525 0.3735 -97.411 47.296 50.115 -34.759 16.876 17.882 -32.493 15.776 16.717 4 C 13 0.0871 -0.6524 0.7528 0.0131 0.7564 0.654 0.9961 0.0471 -0.0745 -0.0137 0.003 0.0108 -1.842 0.397 1.445 -0.657 0.142 0.516 -0.614 0.132 0.482 5 C 13 -0.5965 0.6911 -0.4082 -0.2002 0.3644 0.9095 0.7772 0.6242 -0.079 -0.0818 0.031 0.0508 -10.97 4.154 6.817 -3.915 1.482 2.432 -3.659 1.385 2.274 6 C 13 0.3852 0.9192 0.0821 0.3969 -0.2453 0.8845 0.8332 -0.3081 -0.4593 -0.0074 9.0E-4 0.0065 -3.945 0.487 3.458 -1.408 0.174 1.234 -1.316 0.162 1.153 7 H 1 0.5107 -0.3122 0.8011 -0.0657 0.9148 0.3984 0.8573 0.2561 -0.4467 -0.0789 0.028 0.0509 -10.589 3.757 6.832 -3.778 1.34 2.438 -3.532 1.253 2.279 8 C 13 -0.5376 -0.0058 0.8432 -0.3435 0.9147 -0.2128 0.77 0.404 0.4937 -0.0072 8.0E-4 0.0065 -3.851 0.406 3.445 -1.374 0.145 1.229 -1.285 0.136 1.149 9 H 1 0.5333 -0.5485 0.6441 -0.1053 0.7124 0.6938 0.8394 0.4378 -0.3221 -0.0465 0.0186 0.0279 -6.238 2.495 3.743 -2.226 0.89 1.335 -2.081 0.832 1.248 10 C 13 -0.0023 -0.6921 0.7218 9.0E-4 0.7218 0.6921 1.0 -0.0022 0.0011 -0.0032 7.0E-4 0.0025 -1.728 0.387 1.341 -0.616 0.138 0.478 -0.576 0.129 0.447 11 H 1 0.6447 -0.5878 -0.4887 0.3902 -0.2967 0.8716 0.6574 0.7526 -0.0381 -0.0141 0.0062 0.0078 -7.5 3.319 4.181 -2.676 1.184 1.492 -2.502 1.107 1.395 12 H 1 0.4072 0.5821 0.7038 -0.4306 0.8019 -0.4141 0.8055 0.1344 -0.5772 -0.0142 0.0062 0.008 -7.573 3.294 4.279 -2.702 1.175 1.527 -2.526 1.099 1.427 13 H 1 0.9487 -0.0976 0.3008 0.2749 0.7247 -0.6318 -0.1564 0.6821 0.7143 -0.0068 0.0022 0.0046 -3.604 1.167 2.437 -1.286 0.417 0.869 -1.202 0.389 0.813 14 H 1 0.9858 0.0797 0.1481 -0.016 0.9211 -0.3891 -0.1674 0.3812 0.9092 -0.1804 0.0787 0.1016 -24.206 10.567 13.639 -8.637 3.771 4.867 -8.074 3.525 4.549 15 C 13 0.4062 -0.2087 0.8896 0.3124 0.9466 0.0794 0.8587 -0.2457 -0.4497 -0.0424 -0.0204 0.0628 -5.694 -2.733 8.427 -2.032 -0.975 3.007 -1.899 -0.912 2.811 16 C 13 0.3987 0.6514 0.6455 -0.3121 0.7583 -0.5724 0.8624 -0.0268 -0.5056 -0.0374 -0.0152 0.0526 -5.013 -2.04 7.053 -1.789 -0.728 2.517 -1.672 -0.68 2.353 17 C 13 0.6634 0.3572 0.6575 0.0583 0.8514 -0.5213 0.746 -0.3842 -0.544 -0.0144 0.0024 0.012 -7.671 1.255 6.416 -2.737 0.448 2.289 -2.559 0.419 2.14 18 H 1 0.803 0.2433 0.5441 -0.0794 0.9484 -0.3069 -0.5907 0.2032 0.7809 -0.3894 -0.388 0.7774 -52.249 -52.067 104.316 -18.644 -18.579 37.223 -17.428 -17.368 34.796 19 C 13 0.8728 -0.2935 -0.3901 0.4801 0.3714 0.7947 0.0884 0.8809 -0.465 -0.0076 -0.0063 0.0139 -4.049 -3.362 7.411 -1.445 -1.2 2.645 -1.351 -1.122 2.472 20 H 1 -0.6262 0.1009 0.7731 -0.3955 0.8135 -0.4265 0.6719 0.5728 0.4695 -0.0114 -0.0039 0.0153 -6.069 -2.099 8.168 -2.166 -0.749 2.915 -2.025 -0.7 2.725 21 H 1 -0.6418 0.0685 0.7638 0.2444 0.9623 0.1191 0.7269 -0.2632 0.6343 -0.0089 -0.0056 0.0145 -4.726 -3.013 7.739 -1.686 -1.075 2.761 -1.577 -1.005 2.581 22 H 1 0.0903 0.0445 0.9949 0.9727 0.2106 -0.0977 -0.2139 0.9766 -0.0242 -0.0072 -0.0045 0.0117 -3.847 -2.375 6.222 -1.373 -0.848 2.22 -1.283 -0.792 2.075 23 H 1 -1.22575623e-01 -5.01698228e-01 1.90493629e-01 1.87491225e+02 8.60502358e+00 1.04583259e+02 -9.63263072e+00 -1.43612506e+00 9.84667641e+01 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 1 6 1 6 1 1 1 1 6 6 6 1 6 1 1 1 1 1 -0.069600394 -0.021728960 0.000986098 0.002061919 0.005196019 0.007959553 0.004094691 -0.007222125 -0.005266860 0.021938163 0.010110324 -0.005590596 0.002122458 -0.003561359 0.004184215 0.004234629 0.005131686 -0.003937807 -0.000303859 0.002197741 -0.001148172 0.004905484 0.004140272 -0.004083646 -0.000868191 0.001399285 -0.002128987 0.002018678 0.000158608 0.000598665 0.001540636 -0.000021577 0.000382609 0.000181565 -0.000093178 0.001180171 0.000075997 -0.001077621 0.000082056 -0.000014104 0.000514011 -0.000653613 0.072996601 0.004729511 0.006307277 0.001665364 -0.004969791 -0.008878489 0.002202998 0.000145496 -0.011021086 -0.002438846 -0.000238908 -0.000475420 -0.044216623 0.005146892 0.021567484 0.000531352 0.000209878 -0.000361856 -0.002365134 -0.000725993 0.000026355 -0.001731328 0.000579532 0.000136796 0.000870451 -0.000142309 -0.000186429 0.000097495 0.000122567 0.000321681 0.072996601 0.014135567 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4518 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.55D+02 1.00D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 2.81D+01 8.73D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.16D+00 2.10D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.63D-02 2.50D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.10D-04 2.12D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 3.81D-06 1.88D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.31D-08 1.87D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.40D-10 2.42D-06. 14 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.03D-12 2.13D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.24D-14 1.59D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 2.54D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 574 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3001 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.65D+02 9.74D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.06D+01 7.61D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D+00 1.94D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.78D-02 2.91D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.49D-04 3.02D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 4.24D-06 2.07D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.76D-08 1.87D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.80D-10 2.56D-06. 14 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.53D-12 2.08D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.75D-14 1.80D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 3.04D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 574 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2982 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.65D+02 9.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.07D+01 7.71D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D+00 1.99D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.78D-02 2.92D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.48D-04 3.03D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 4.25D-06 2.08D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.80D-08 1.91D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.83D-10 2.56D-06. 15 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.56D-12 2.07D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.76D-14 1.83D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 3.08D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 575 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2983 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.65D+02 9.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.07D+01 7.75D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D+00 1.99D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.78D-02 2.92D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.48D-04 3.03D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 4.25D-06 2.08D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.80D-08 1.91D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.83D-10 2.56D-06. 14 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.55D-12 2.07D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.76D-14 1.80D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 3.06D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.17D-15 Solved reduced A of dimension 574 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2984 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.65D+02 9.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.07D+01 7.74D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D+00 1.99D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.78D-02 2.92D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.48D-04 3.03D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 4.25D-06 2.08D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.80D-08 1.91D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.83D-10 2.56D-06. 14 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.55D-12 2.08D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.76D-14 1.80D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 3.06D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.73D-15 Solved reduced A of dimension 574 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -463.512424636901 -463.552579124539 -0.040154487638 -463.605816761603 -0.053237637064 -463.610215301866 -0.004398540263 -463.612197015317 -0.001981713451 -463.612996940919 -0.000799925602 -463.613559330858 -0.000562389940 -463.613858249783 -0.000298918925 -463.614119744080 -0.000261494297 -463.614236804519 -0.000117060439 -463.614262750677 -0.000025946158 -463.614277690599 -0.000014939922 -463.614279450538 -0.000001759939 -463.614279628203 -0.000000177665 -463.614279661992 -0.000000033789 -463.614279670750 -0.000000008758 -463.614279672244 -0.000000001493 -463.614279672620 -0.000000000377 -463.614279672676 -0.000000000055 -463.614279672688 -0.000000000012 -463.614279672693 -0.000000000005 -463.614279673 21 0.2984 4.582462454018e+02 -2.416024615012e+03 8.220382472107e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104106 LenY= 3221046065 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. 0.2984 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.65D+02 9.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.07D+01 7.74D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D+00 1.99D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.78D-02 2.92D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.48D-04 3.03D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 4.25D-06 2.08D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.80D-08 1.91D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.83D-10 2.56D-06. 14 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.55D-12 2.08D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.76D-14 1.80D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 3.06D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.31D-15 Solved reduced A of dimension 574 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.431 10.499 106.914 -14.628 -2.519 100.890 205.771 12.239 127.779 -19.063 -4.320 125.749 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 H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.17142 0.02470 0.02268 0.18814 -0.00185 -0.00706 -0.00148 -0.00851 -0.00189 0.03325 0.00056 0.00023 0.00044 0.00434 -0.03392 0.00147 0.00332 -0.00303 -0.06037 -0.00006 -0.00373 -0.00385 -0.00009 0.00440 -96.35464 13.88197 12.75069 105.75395 -1.04099 -3.97115 -3.31229 -4.78206 -4.23458 18.68870 1.24506 0.52256 0.97582 9.69338 -19.06860 0.82713 1.86663 -6.78178 -33.93315 -0.13640 -8.32779 -8.59348 -0.19873 9.82345 -34.38173 4.95343 4.54976 37.73564 -0.37145 -1.41700 -1.18191 -1.70636 -1.51100 6.66859 0.44427 0.18646 0.34820 3.45884 -6.80415 0.29514 0.66606 -2.41991 -12.10819 -0.04867 -2.97156 -3.06637 -0.07091 3.50525 -32.14045 4.63053 4.25317 35.27572 -0.34724 -1.32463 -1.10486 -1.59512 -1.41250 6.23388 0.41531 0.17431 0.32550 3.23336 -6.36060 0.27590 0.62264 -2.26216 -11.31888 -0.04550 -2.77785 -2.86648 -0.06629 3.27675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.269943 -0.013664 -0.016293 -0.130104 -0.010005 -0.004139 -0.000859 -0.012065 0.000611 -0.006019 -0.001271 0.000814 -0.002227 0.003073 0.141532 -0.015685 -0.012358 -0.001106 -0.010528 0.002994 -0.001403 -0.002436 0.001319 -0.010903 0.138196 0.011802 -0.003066 0.001180 0.004228 0.008743 0.001181 -0.014568 -0.000588 -0.001148 0.000633 0.000710 0.000540 -0.001835 -0.068673 0.006431 0.012073 -0.002952 0.161059 -0.004007 -0.001002 0.002316 -0.004681 0.021149 0.131747 0.001863 0.019358 0.128924 0.005777 -0.004604 -0.000322 0.026633 -0.000023 0.007167 0.000638 -0.001524 0.001688 -0.001237 -0.072859 0.009254 0.000285 0.004059 -0.150530 0.001013 0.002406 0.000119 0.003362 -0.010246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.020839 -0.006610 -0.005695 -0.156025 0.000727 -0.034708 0.003247 -0.014781 -0.001154 -0.012811 0.000322 -0.005250 0.002643 -0.000337 0.015860 0.014572 -0.002095 0.002738 0.068486 -0.000201 -0.002734 0.000785 0.000990 -0.004238 -0.064185 0.008949 0.005789 0.192156 -0.001697 0.022645 0.001246 0.034787 -0.003153 0.015479 -0.000503 -0.002977 0.003790 0.001643 0.030242 0.020087 0.020796 0.002747 0.256561 -0.000315 -0.004414 -0.004524 0.000013 -0.012833 -0.026490 -0.017300 -0.014740 -0.270156 -0.004364 -0.019817 -0.000783 -0.012921 -0.001364 -0.013028 -0.000445 0.003258 0.004924 -0.000881 -0.001553 -0.008297 0.005453 0.002604 -0.089443 0.003905 -0.002195 0.001656 0.000369 -0.010069 0.9859 0.0589 0.1569 -0.1506 0.7218 0.6755 -0.0735 -0.6896 0.7205 -0.2814 0.1178 0.1637 -37.762 15.801 21.96 -13.474 5.638 7.836 -12.596 5.271 7.325 1 C 13 0.8809 -0.0762 -0.4671 0.4008 0.6448 0.6508 -0.2516 0.7605 -0.5986 -0.0178 -0.0098 0.0276 -2.394 -1.311 3.704 -0.854 -0.468 1.322 -0.798 -0.437 1.236 2 C 13 0.9413 0.3372 -0.0127 -0.2902 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-171.889942 0.182285e+17 16.260751 37.441763 0.366657e-88 -88.435740 -203.630816 1 0.516087e+01 0.712723 1.641106 2 0.231252e+01 0.364085 0.838336 3 0.207174e+01 0.316336 0.728391 4 0.115830e+01 0.063822 0.146955 5 0.882800e+00 -0.054137 -0.124656 6 0.708913e+00 -0.149407 -0.344022 7 0.343046e+00 -0.464648 -1.069891 8 0.258709e+00 -0.587188 -1.352051 0.299133e+03 2.475864 5.700888 1 0.568504e+01 0.754733 1.737838 2 0.286595e+01 0.457269 1.052901 3 0.263123e+01 0.420158 0.967450 4 0.176161e+01 0.245910 0.566229 5 0.151456e+01 0.180287 0.415126 6 0.136750e+01 0.135928 0.312985 7 0.110637e+01 0.043899 0.101081 8 0.106297e+01 0.026519 0.061063 0.100000e+01 0.000000 0.000000 0.766536e+08 7.884533 18.154808 0.794976e+06 5.900354 13.586067 D-TS-BCB-cubene-fo_tight_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8008 -1.4398 0.7873 1.8260 -67.7087 -70.3671 -71.6447 -0.2895 4.8451 1.9140 2.1982 -0.4603 -1.7379 -0.2895 4.8451 1.9140 6.4168 -4.8997 5.2316 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A) 0 1-A -463.6142797 0.298356 0. 0.016202 5.295E-9 1.21E-6 0.1976478 0.2067098 -463.4075699 -463.4066257 -463.4519838 C01 [X(C12H12)] -0.3154841 -0.5791665 0.2848187 -0.3865807 -0.6916989 0.674284 -0.1877341 -0.1652716 0.0523647 0.0378972 -0.1098211 0.0343036 0.1593596 0.1018875 -0.0176319 0.1354734 0.3291182 -0.0782479 -0.067288 0.1952207 -0.1643455 0.1780584 0.0673296 -0.1751683 0.086781 -0.1697596 0.1664756 -0.1465046 -0.0924921 0.2224317 0.5703397 0.2990442 -0.2709786 -0.545581 -0.3173977 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-0.2880854 0.1067569 -0.0452641 -0.0334498 0.3561606 0.0539713 -0.1332359 0.4563018 0.0176688 -0.013005 -0.3020638 0.0965948 0.0675551 -0.2784443 0.0041986 0.222674 0.4905479 0.0401357 -0.0378323 0.1458884 0.1267275 -0.0010306 -0.4040422 -0.1529204 0.2768174 0.0865463 -0.0257555 -0.0051294 -0.003977 0.0000777 -0.0035649 0.0311711 -0.0104406 -0.0069075 -1.6896359 -0.3148766 0.4504625 0.0819992 0.043095 -0.0540085 0.4592272 0.1147854 -0.2101106 0.1518957 0.0100656 -0.0339019 0.0322512 -0.0260665 0.0363955 -0.0874146 0.0798911 0.0190347 -0.0321865 -0.0793244 -0.0565927 0.0889367 -0.0232531 -0.0217656 0.0135751 -0.0835151 -0.0828411 -0.0194999 0.0127696 -0.0777712 -0.0761932 0.0039807 -0.0252807 0.0531442 0.0572754 -0.120489 0.1597909 -0.0035166 -0.0307231 -0.0575549 -0.0908615 0.0062246 -0.0619808 -0.0462298 0.0562694 0.0275881 -0.0187677 -0.0428862 -0.0101876 0.0333805 0.0016579 -0.0463297 0.0175723 0.0435367 206.461478|11.0887296|107.1118881|-14.0757551|-2.2365205|100.6617218 0.000000087 -0.000000452 -0.000000122 -0.000000331 -0.000000972 0.000001676 -0.000000042 0.000001132 -0.000000453 0.000000402 -0.000001707 -0.000001058 -0.000000297 0.000000667 0.000001315 0.000000069 -0.000002142 0.000000621 -0.000000517 -0.000001174 0.000002936 0.000000322 -0.000000016 -0.000001525 -0.000000051 0.000002513 -0.000000769 0.000000019 -0.000000527 0.000000118 -0.000000585 0.000001557 0.000002146 0.000000098 -0.000003505 0.000000950 0.000000569 0.000000201 -0.000002788 0.000000006 -0.000000646 0.000000228 0.000000027 -0.000000302 -0.000000106 0.000000342 0.000000483 -0.000001806 -0.000000303 0.000001153 0.000001009 0.000000097 -0.000001666 0.000000221 0.000000026 0.000000844 -0.000000435 0.000000630 -0.000000405 -0.000002834 0.000000344 0.000001585 -0.000002279 -0.000000398 0.000002349 0.000000931 -0.000000559 0.000000838 0.000002312 0.000000047 0.000000193 -0.000000289 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1524,-.0002,-.238;1.0238,-1.2575,-.4415;.7094,.3842,1.1502;1.0592,.8506,-.9386;1.6736,-.8358,.9236;2.0329,-.3369,-1.1931;.6876,-2.2728,-.692;1.7178,1.3044,.3954;.1576,.5787,2.0793;2.6712,.0777,.178;1.9461,-1.5459,1.7112;2.5983,-.5569,-2.1082;2.0496,2.3139,.6719;3.7506,.1022,.3679;-1.8349,-.106,-.5449;-2.4946,1.1631,-.0644;-2.459,-1.0334,.4717;-1.8258,-.3638,-1.6043;-3.4165,.0056,.0217;-2.7072,1.9434,-.8024;-2.0803,1.5651,.8751;-2.0444,-.9444,1.4889;-2.6484,-2.072,.179;-4.2451,-.1761,-.6631; Gaussian 16 GINC-N7011 ZW519 D-TS-BCB-cubene-fo_tight_redo ES64L-G16RevC.02 66 C1[X(C12H12)] 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1524,-.0002,-.238;1.0238,-1.2575,-.4415;.7094,.3842,1.1502;1.0592,.8506,-.9386;1.6736,-.8358,.9236;2.0329,-.3369,-1.1931;.6876,-2.2728,-.692;1.7178,1.3044,.3954;.1576,.5787,2.0793;2.6712,.0777,.178;1.9461,-1.5459,1.7112;2.5983,-.5569,-2.1082;2.0496,2.3139,.6719;3.7506,.1022,.3679;-1.8349,-.106,-.5449;-2.4946,1.1631,-.0644;-2.459,-1.0334,.4717;-1.8258,-.3638,-1.6043;-3.4165,.0056,.0217;-2.7072,1.9434,-.8024;-2.0803,1.5651,.8751;-2.0444,-.9444,1.4889;-2.6484,-2.072,.179;-4.2451,-.1761,-.6631; D-TS-BCB-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 24 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 12 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 12.0000000 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 0 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 3.6000000 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/9492037.1.houk_pod_xgold.q/Gau-6201.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 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 24 1.5433 1.5444 1.4273 2.0136 1.5696 1.559 1.0984 1.5714 1.5599 1.098 1.5566 1.5554 1.5445 1.0949 1.5682 1.0979 1.5688 1.0979 1.0962 1.5089 1.511 1.0904 1.6838 1.4823 1.0949 1.1026 1.4829 1.1021 1.0956 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 96.7568 93.5629 119.63 93.6518 120.4005 125.7004 84.2695 87.0159 127.6046 89.5814 124.9878 129.3469 84.1728 86.8514 128.5641 89.5173 124.6082 129.0359 91.3128 91.2574 95.6227 94.5885 90.3672 123.6666 90.3877 123.5383 124.7588 88.1003 89.8882 128.0787 84.8349 127.6836 124.8933 88.2321 89.92 128.0169 84.8526 127.7453 124.7635 90.1631 90.175 124.4411 94.6195 123.93 123.8371 109.8045 109.7177 98.7612 150.7284 96.9739 120.7873 120.7964 110.5104 118.0124 114.4321 118.3523 117.9658 112.7972 114.5837 118.2661 117.8021 118.1365 112.8414 119.4393 99.3919 124.5024 124.3683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 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 2 3 3 3 3 4 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 23 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 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 15 15 15 15 15 16 16 16 16 17 17 17 17 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 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 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 17 18 19 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 24 -3.5348 -93.4132 127.0155 90.5734 0.6949 -138.8764 -134.3504 135.7712 -3.8001 3.5313 93.367 -126.9185 -90.498 -0.6623 139.0521 133.8268 -136.3375 3.3769 -0.6953 -96.3497 96.3179 0.6634 -131.5941 132.7514 170.5071 65.0717 -62.1956 117.6978 51.1248 -54.3106 178.4221 -1.6844 -69.7079 -175.1433 57.5894 -122.5171 3.4608 -86.9575 139.4679 90.5038 0.0854 -133.4892 -129.2518 140.3298 6.7552 -0.6363 84.1994 -139.3156 -84.9198 -0.0841 136.4009 137.7299 -137.4343 -0.9493 -3.459 86.9405 -139.5482 -90.3432 0.0563 133.5676 130.2438 -139.3567 -5.8454 0.6068 -84.2458 139.4798 84.7972 -0.0554 -136.3298 -138.7843 136.3631 0.0887 0.6873 -89.3722 139.6355 92.0804 2.021 -128.9713 -0.6558 89.4232 -139.7126 -92.0991 -2.0201 128.8441 -0.0849 94.5352 -132.833 -94.676 -0.056 132.5759 132.6983 -132.6817 -0.0498 0.0855 -90.1032 133.2067 88.1881 -2.0006 -138.6907 -138.5539 131.2573 -5.4327 0.0564 90.2342 -133.0169 -88.1758 2.002 138.7509 138.5376 -131.2846 5.4643 96.7618 -39.6019 -149.3272 74.3092 -17.0047 -153.3684 39.9196 -97.0217 -74.0616 148.9971 153.6219 16.6806 -179.8115 0.0761 149.9842 6.0835 -68.2948 147.8046 68.5212 -147.5113 -150.2525 -6.2849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.12588 0.00071 0.00783 0.00881 0.00973 0.01058 0.01255 0.01280 0.01325 0.01385 0.01547 0.01911 0.01915 0.02170 0.02319 0.02415 0.02465 0.02555 0.02802 0.02821 0.02901 0.03028 0.03162 0.03321 0.03730 0.04092 0.04212 0.04836 0.05192 0.05578 0.05644 0.05972 0.07282 0.07484 0.07749 0.07911 0.09380 0.09994 0.10238 0.11806 0.13581 0.13629 0.14328 0.14466 0.14750 0.16493 0.17815 0.19214 0.21897 0.24026 0.26439 0.28306 0.29283 0.30582 0.33588 0.34021 0.34502 0.34562 0.34736 0.34749 0.35209 0.35510 0.35628 0.35865 0.36830 0.36994 R4 R23 R3 D120 D128 1 0.71750 -0.42211 -0.18791 0.12721 0.12683 D130 D115 D116 D123 A46 Angle between quadratic step and forces= 72.27 degrees. 1 2 0.00000586 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.91639 2.91847 2.69718 3.80515 2.96616 2.94618 2.07569 2.96955 2.94788 2.07489 2.94149 2.93933 2.91873 2.06910 2.96347 2.07471 2.96461 2.07481 2.07153 2.85142 2.85535 2.06056 3.18188 2.80109 2.06904 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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 2.91639 2.91847 2.69718 3.80515 2.96616 2.94618 2.07569 2.96955 2.94788 2.07489 2.94149 2.93933 2.91873 2.06910 2.96347 2.07471 2.96461 2.07481 2.07153 2.85142 2.85535 2.06056 3.18188 2.80109 2.06904 2.08370 2.80228 2.08270 2.07032 2.06007 1.68873 1.63298 2.08794 1.63453 2.10138 2.19389 1.47078 1.51871 2.22712 1.56349 2.18145 2.25753 1.46909 1.51584 2.24387 1.56237 2.17482 2.25210 1.59371 1.59274 1.66893 1.65088 1.57720 2.15839 1.57756 2.15615 2.17745 1.53764 1.56885 2.23540 1.48065 2.22850 2.17980 1.53994 1.56940 2.23432 1.48096 2.22958 2.17753 1.57364 1.57385 2.17191 1.65142 2.16299 2.16136 1.91645 1.91493 1.72371 2.63071 1.69251 2.10814 2.10830 1.92877 2.05970 1.99722 2.06564 2.05889 1.96868 1.99986 2.06413 2.05603 2.06187 1.96945 2.08461 1.73472 2.17298 2.17064 -0.06169 -1.63037 2.21684 1.58080 0.01213 -2.42385 -2.34486 2.36966 -0.06632 0.06163 1.62956 -2.21515 -1.57949 -0.01156 2.42692 2.33572 -2.37954 0.05894 -0.01213 -1.68162 1.68106 0.01158 -2.29675 2.31695 2.97590 1.13570 -1.08553 2.05420 0.89228 -0.94791 3.11404 -0.02941 -1.21664 -3.05684 1.00511 -2.13834 0.06040 -1.51770 2.43417 1.57959 0.00149 -2.32983 -2.25587 2.44922 0.11790 -0.01111 1.46956 -2.43152 -1.48213 -0.00147 2.38065 2.40384 -2.39868 -0.01657 -0.06037 1.51740 -2.43557 -1.57679 0.00098 2.33120 2.27318 -2.43223 -0.10202 0.01059 -1.47037 2.43438 1.47999 -0.00097 -2.37940 -2.42224 2.37998 0.00155 0.01200 -1.55984 2.43710 1.60711 0.03527 -2.25097 -0.01145 1.56073 -2.43844 -1.60743 -0.03526 2.24875 -0.00148 1.64995 -2.31837 -1.65241 -0.00098 2.31389 2.31602 -2.31573 -0.00087 0.00149 -1.57260 2.32489 1.53917 -0.03492 -2.42061 -2.41822 2.29087 -0.09482 0.00098 1.57488 -2.32158 -1.53896 0.03494 2.42166 2.41794 -2.29135 0.09537 1.68881 -0.69118 -2.60625 1.29694 -0.29679 -2.67678 0.69673 -1.69335 -1.29262 2.60049 2.68121 0.29113 -3.13830 0.00133 2.61772 0.10618 -1.19197 2.57968 1.19592 -2.57456 -2.62240 -0.10969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.204744e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 24 1.5433 1.5444 1.4273 2.0136 1.5696 1.559 1.0984 1.5714 1.5599 1.098 1.5566 1.5554 1.5445 1.0949 1.5682 1.0979 1.5688 1.0979 1.0962 1.5089 1.511 1.0904 1.6838 1.4823 1.0949 1.1026 1.4829 1.1021 1.0956 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 96.7568 93.5629 119.63 93.6518 120.4005 125.7004 84.2695 87.0159 127.6046 89.5814 124.9878 129.3469 84.1728 86.8514 128.5641 89.5173 124.6082 129.0359 91.3128 91.2574 95.6227 94.5885 90.3672 123.6666 90.3877 123.5383 124.7588 88.1003 89.8882 128.0787 84.8349 127.6836 124.8933 88.2321 89.92 128.0169 84.8526 127.7453 124.7635 90.1631 90.175 124.4411 94.6195 123.93 123.8371 109.8045 109.7177 98.7612 150.7284 96.9739 120.7873 120.7964 110.5104 118.0124 114.4321 118.3523 117.9658 112.7972 114.5837 118.2661 117.8021 118.1365 112.8414 119.4393 99.3919 124.5024 124.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 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 2 3 3 3 3 4 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 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 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 15 15 15 15 15 16 16 16 16 17 17 17 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 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 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 17 18 19 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 -3.5348 -93.4132 127.0155 90.5734 0.6949 -138.8764 -134.3504 135.7712 -3.8001 3.5313 93.367 -126.9185 -90.498 -0.6623 139.0521 133.8268 -136.3375 3.3769 -0.6953 -96.3497 96.3179 0.6634 -131.5941 132.7514 170.5071 65.0717 -62.1956 117.6978 51.1248 -54.3106 178.4221 -1.6844 -69.7079 -175.1433 57.5894 -122.5171 3.4608 -86.9575 139.4679 90.5038 0.0854 -133.4892 -129.2518 140.3298 6.7552 -0.6363 84.1994 -139.3156 -84.9198 -0.0841 136.4009 137.7299 -137.4343 -0.9493 -3.459 86.9405 -139.5482 -90.3432 0.0563 133.5676 130.2438 -139.3567 -5.8454 0.6068 -84.2458 139.4798 84.7972 -0.0554 -136.3298 -138.7843 136.3631 0.0887 0.6873 -89.3722 139.6355 92.0804 2.021 -128.9713 -0.6558 89.4232 -139.7126 -92.0991 -2.0201 128.8441 -0.0849 94.5352 -132.833 -94.676 -0.056 132.5759 132.6983 -132.6817 -0.0498 0.0855 -90.1032 133.2067 88.1881 -2.0006 -138.6907 -138.5539 131.2573 -5.4327 0.0564 90.2342 -133.0169 -88.1758 2.002 138.7509 138.5376 -131.2846 5.4643 96.7618 -39.6019 -149.3272 74.3092 -17.0047 -153.3684 39.9196 -97.0217 -74.0616 148.9971 153.6219 16.6806 -179.8115 0.0761 149.9842 6.0835 -68.2948 147.8046 68.5212 -147.5113 -150.2525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 240 A 228 A 228 384 240 42 42 672.1423590019 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 -0.0165162751 0.000000 1.543285 0.000000 1.544390 2.308185 0.000000 1.427286 2.166252 2.168658 0.000000 2.088469 1.569623 1.571421 2.586377 0.000000 2.135849 1.559049 2.786157 1.556568 2.204221 0.000000 2.378449 1.098407 3.233192 3.155067 2.376426 2.410102 0.000000 2.133993 2.783126 1.559949 1.555424 2.204881 2.305792 3.878175 0.000000 2.388492 3.236776 1.097984 3.161418 2.373783 3.881205 4.011453 2.407587 0.000000 2.554118 2.209150 2.210828 2.107758 1.544524 1.568199 3.196274 1.568805 3.191303 0.000000 3.066928 2.359666 2.359965 3.681243 1.094920 3.147151 2.808482 3.147699 2.801516 2.347916 0.000000 3.128861 2.397356 3.882053 2.391155 3.181886 1.097891 2.932643 3.241562 4.978084 2.373693 3.998886 0.000000 3.127677 3.879026 2.397634 2.390744 3.181999 3.241146 4.975193 1.097944 2.927709 2.372949 3.998631 4.033736 0.000000 3.650255 3.152622 3.152775 3.083862 2.345705 2.362204 4.018178 2.361783 4.008184 1.096205 2.788735 2.809450 2.806587 0.000000 2.013600 3.083674 3.096301 3.073425 3.872822 3.928481 3.328561 3.936390 3.365238 4.567383 4.632411 4.722273 4.735562 5.663346 0.000000 2.896589 4.287372 3.513979 3.673126 4.727189 4.901259 4.725005 4.239842 3.459916 5.284206 5.496542 5.750922 4.745168 6.349389 1.508905 0.000000 2.896663 3.607572 3.536846 4.232808 4.162009 4.840853 3.576467 4.787241 3.468446 5.257393 4.604831 5.697254 5.618954 6.313441 1.510984 2.261308 0.000000 2.431548 3.204940 3.817654 3.200226 4.342769 3.880636 3.285407 4.397660 4.288487 4.857446 5.159258 4.456871 5.231632 5.933196 1.090403 2.269382 2.271374 0.000000 3.578373 4.639746 4.294258 4.654962 5.237511 5.593669 4.748071 5.309280 4.163717 6.090186 5.832672 6.405502 5.969075 7.176112 1.683777 1.482271 1.482901 2.304489 0.000000 3.503386 4.929228 4.232919 3.924145 5.467653 5.274549 5.414156 4.628636 4.286460 5.776650 6.336210 6.008721 4.993840 6.816341 2.242189 1.094887 3.247557 2.596721 2.222009 0.000000 2.945144 4.397303 3.041838 3.695452 4.456291 4.981255 4.984560 3.837140 2.725999 5.027423 5.156502 5.940644 4.202153 6.032899 2.206570 1.102645 2.656804 3.151601 2.223928 1.830346 0.000000 2.949560 3.638559 3.076339 4.329898 3.762385 4.918037 3.739618 4.517523 2.741792 5.000075 4.041749 5.885913 5.295824 5.994531 2.209824 2.656571 1.102117 3.154885 2.222211 3.745597 2.583796 0.000000 3.508690 3.812352 4.272197 4.851558 4.556660 5.177636 3.453653 5.523744 4.302493 5.737580 4.871801 5.920659 6.446011 6.760932 2.247487 3.247959 1.095564 2.602889 2.220699 4.134080 3.746497 1.830938 0.000000 4.421449 5.383291 5.305578 5.409764 6.163103 6.302301 5.359796 6.234477 5.241542 6.971838 6.770847 7.004568 6.899676 8.066614 2.414099 2.283889 2.283102 2.602630 1.090143 2.622395 3.175573 3.172439 2.617774 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0161,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0544;2.6636,.0877,.1743;1.9403,-1.4686,1.7766;2.5889,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6554,-2.0615,.2722;-4.2533,-.2041,-.6493; 2.5387902 0.6989164 0.6717015 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -463.614279672693 -463.614279673 1 0.2984 4.582462452838e+02 -2.416024615945e+03 8.220382482614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104106 LenY= 3221046065 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. 0.2984 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958741. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.65D+02 9.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.07D+01 7.74D-01. 72 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D+00 1.99D-01. 72 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 2.78D-02 2.92D-02. 72 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 3.48D-04 3.03D-03. 72 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 4.25D-06 2.08D-04. 72 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 4.80D-08 1.91D-05. 52 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 4.83D-10 2.56D-06. 14 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 4.55D-12 2.08D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 1.33D-09 XBig12= 3.76D-14 1.80D-08. 1 vectors produced by pass 10 Test12= 2.08D-14 1.33D-09 XBig12= 3.06D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.78D-15 Solved reduced A of dimension 574 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.431 10.499 106.914 -14.628 -2.519 100.890 205.771 12.239 127.779 -19.063 -4.320 125.749 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 H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.17142 0.02470 0.02268 0.18814 -0.00185 -0.00706 -0.00148 -0.00851 -0.00189 0.03325 0.00056 0.00023 0.00044 0.00434 -0.03392 0.00147 0.00332 -0.00303 -0.06037 -0.00006 -0.00373 -0.00385 -0.00009 0.00440 -96.35465 13.88198 12.75070 105.75394 -1.04101 -3.97112 -3.31229 -4.78203 -4.23458 18.68868 1.24506 0.52256 0.97581 9.69338 -19.06863 0.82714 1.86664 -6.78178 -33.93318 -0.13641 -8.32779 -8.59348 -0.19873 9.82346 -34.38174 4.95344 4.54977 37.73563 -0.37146 -1.41700 -1.18191 -1.70635 -1.51100 6.66859 0.44427 0.18646 0.34819 3.45884 -6.80416 0.29514 0.66606 -2.41991 -12.10820 -0.04867 -2.97156 -3.06637 -0.07091 3.50525 -32.14045 4.63053 4.25318 35.27572 -0.34724 -1.32462 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -463.6142797 0.298356 0. 0.016202 1.515E-9 1.21E-6 0.1976478 0.2067098 -463.4075699 -463.4066257 -463.4519838 1.6281046,-0.4660899,-1.1620147,-0.371981,3.5923635,1.4570819 C01 [X(C12H12)] -0.3154842 -0.5791667 0.284819 -0.3865805 -0.691699 0.6742841 -0.1877341 -0.1652714 0.0523647 0.0378973 -0.1098212 0.0343038 0.1593596 0.1018875 -0.0176319 0.1354734 0.3291182 -0.0782479 -0.0672881 0.1952207 -0.1643455 0.1780584 0.0673296 -0.1751684 0.0867812 -0.1697596 0.1664757 -0.1465047 -0.0924921 0.2224317 0.5703397 0.2990442 -0.2709786 -0.5455811 -0.317398 0.1626199 0.6983629 0.2133191 -0.3872213 0.0005897 -0.0236231 0.033849 0.0415315 -0.0971835 0.0319757 -0.0327635 0.0400694 -0.093516 0.153571 0.035677 -0.1964996 -0.2161072 0.1103598 -0.0881902 -0.6551099 -0.0375169 0.3106489 0.0238501 -0.116943 -0.0130207 0.0357464 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