Gaussian 16 GINC-N6362 ZW519 G-TS-cyclohexatriene-fo-2_10_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 248 (5D, 7F) def2SVP 78 78 78 78 78 78 78 78 78 C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] 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;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8397,.0608,-.3234;-1.581,1.0916,-.7316;-1.2639,-1.1078,.1946;-3.0845,.9016,-.5587;-1.1958,1.9795,-1.2467;-2.5191,-1.3166,.6008;-3.4563,-.1042,.5445;-3.5728,1.8679,-.3575;-3.4865,.5538,-1.5316;-2.898,-2.2497,1.034;-3.4156,.4008,1.5304;-4.502,-.4242,.4127;1.0538,.2453,-.4314;1.4101,-1.2591,-.5237;2.9127,.242,-.4104;1.3075,.9589,.9195;.9151,.861,-1.3262;2.9027,-1.2368,-.1703;.699,-1.815,.1433;1.2338,-1.5992,-1.5554;2.8192,1.1744,.7754;3.3431,.5991,-1.3523;.714,1.8776,1.0157;1.0241,.2907,1.7485;3.5486,-1.8237,-.835;3.1145,-1.5123,.8734;3.443,.8837,1.6358;3.0669,2.2089,.4988; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672026.1.houk_pod_xgold.q/Gau-29875.inp" -scrdir="/work/9672026.1.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 G-TS-cyclohexatriene-fo-2_10_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 25 26 27 28 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 14 14 14 15 15 15 16 16 16 18 18 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 16 17 18 19 20 18 21 22 21 23 24 25 26 27 28 1.3337 1.3468 1.9056 1.5253 1.0964 1.3357 1.5384 1.1012 1.1087 1.5335 1.0963 1.1084 1.1015 1.5487 1.5487 1.095 1.5341 1.1223 1.1005 1.4982 1.5114 1.0953 1.5338 1.0979 1.1018 1.097 1.1 1.1019 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 16 13 13 13 18 18 19 18 18 21 13 13 13 21 21 23 14 14 14 15 15 25 15 15 15 16 16 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 16 17 16 17 17 18 19 20 19 20 20 21 22 22 21 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 127.8292 117.3939 114.7582 114.6396 125.0619 120.0286 123.2696 113.6355 110.398 107.2806 109.6052 109.665 105.9475 116.0747 125.3133 118.4376 113.3017 109.3356 109.4856 107.7617 110.7873 105.8789 97.9247 99.0837 88.5596 117.5086 121.7759 118.3281 101.3015 107.4592 108.6212 119.1218 112.1037 107.6136 118.8665 117.5311 119.8568 98.2897 111.9276 109.5562 115.0458 114.1714 107.61 89.0762 115.1801 113.7192 115.2786 113.4495 109.1264 92.7539 114.5077 111.6704 116.5883 112.2138 108.498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 16 16 16 17 17 17 1 1 1 14 14 14 17 17 17 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 18 18 18 22 22 22 13 13 13 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 5 4 5 6 6 14 16 17 14 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 20 18 19 20 18 19 20 21 23 24 21 23 24 21 23 24 15 25 26 15 25 26 15 25 26 14 25 26 14 25 26 16 27 28 16 27 28 15 27 28 15 27 28 15 27 28 0.9906 -173.012 -177.3464 8.651 -12.4592 165.9148 -154.9902 85.3721 -33.0966 26.4562 -93.1815 148.3498 24.5177 148.1252 -96.871 -161.1513 -37.5439 77.4599 -4.3754 -179.4788 -38.5103 81.6974 -162.7249 -162.5485 -42.3408 73.237 81.5378 -158.2546 -42.6768 29.0388 -92.0601 152.5419 -155.5044 83.3968 -32.0013 -162.8711 -37.2013 78.9478 -58.2629 67.4069 -176.444 103.8972 -130.4329 -14.2839 -176.7332 -55.4125 63.8684 79.3401 -159.3391 -40.0582 -83.4501 37.8707 157.1516 -15.5639 -133.2313 99.7533 -133.0521 109.2805 -17.7349 100.07 -17.5975 -144.6128 99.0179 -143.4034 -16.5469 -102.7934 14.7853 141.6418 -77.8852 43.0716 166.8755 124.4423 -114.6009 9.203 -12.3824 -131.6233 102.3876 -131.3705 109.3885 -16.6006 103.4772 -15.7638 -141.7528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 680.3923312332 28 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 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.14716 0.00022 0.00032 0.00251 0.00406 0.00483 0.00922 0.01191 0.01418 0.01853 0.01930 0.02194 0.02208 0.02876 0.02995 0.03237 0.03715 0.03894 0.03938 0.04019 0.04235 0.04517 0.04558 0.04934 0.05075 0.05304 0.05902 0.05969 0.06181 0.06364 0.06759 0.07181 0.07451 0.07717 0.07862 0.07993 0.09219 0.09451 0.09534 0.10086 0.10721 0.10942 0.11095 0.11109 0.11668 0.13586 0.16682 0.19075 0.20094 0.22186 0.23555 0.25270 0.25750 0.26509 0.27240 0.27316 0.27697 0.30132 0.31689 0.32438 0.32536 0.33575 0.33659 0.33757 0.33966 0.34079 0.34174 0.34401 0.34440 0.34578 0.34628 0.35171 0.35226 0.35445 0.35738 0.43158 0.57693 0.59803 1.498801083e-15 0.00000000e+00 Linear search 1 2 0.00000582 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 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 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 2.52385 2.56323 3.80114 2.88232 2.07230 2.51409 2.90884 2.08051 2.09409 2.89656 2.06847 2.09342 2.08066 2.91574 2.92097 2.06695 2.91002 2.08450 2.07763 2.85866 2.86969 2.07179 2.90604 2.07616 2.08259 2.07625 2.08216 2.08247 2.07654 2.16779 2.06721 2.04708 2.02273 2.16880 2.08819 2.21456 1.98621 1.92705 1.87449 1.91049 1.91150 1.84873 2.00004 2.19482 2.08516 1.97650 1.91302 1.91175 1.87926 1.92824 1.85056 1.70866 1.67407 1.44825 2.04727 2.10817 2.12031 1.71479 1.92352 1.94365 2.01457 1.99077 1.87348 2.06286 2.07031 2.06625 1.70754 1.93590 1.94205 1.98146 2.01489 1.87856 1.62186 1.97607 2.00928 1.96891 1.99414 1.88640 1.62964 1.98180 1.97481 2.00642 1.98229 1.88308 -0.02140 -3.07308 -3.11085 0.12066 -0.20444 2.88556 -2.56608 1.64576 -0.46753 0.62404 -1.44731 2.72259 0.45778 2.61419 -1.66099 -2.76930 -0.61290 1.39511 -0.05866 -3.11385 -0.68118 1.41758 -2.84208 -2.84656 -0.74780 1.27572 1.41687 -2.76756 -0.74403 0.49116 -1.62670 2.64301 -2.73096 1.43436 -0.57912 -3.09697 -0.98437 1.09285 -1.33629 0.77630 2.85353 1.67644 -2.49415 -0.41692 3.06963 -1.13753 0.95320 1.28830 -2.91885 -0.82813 -1.72348 0.35255 2.44327 0.01532 -2.01591 2.08482 -2.02834 2.22362 0.04117 2.07298 0.04175 -2.14070 1.47732 -2.76856 -0.60477 -2.09893 -0.06163 2.10216 -1.52621 0.55299 2.70712 2.04902 -2.15496 -0.00083 0.03714 -2.02166 2.08072 -2.00379 2.22059 0.03979 2.09837 0.03956 -2.14124 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2.08516 1.97650 1.91302 1.91175 1.87926 1.92824 1.85056 1.70866 1.67407 1.44825 2.04727 2.10816 2.12031 1.71479 1.92352 1.94365 2.01457 1.99077 1.87348 2.06286 2.07031 2.06625 1.70754 1.93590 1.94205 1.98146 2.01489 1.87856 1.62186 1.97607 2.00928 1.96891 1.99414 1.88640 1.62964 1.98179 1.97481 2.00642 1.98229 1.88308 -0.02140 -3.07308 -3.11085 0.12066 -0.20444 2.88556 -2.56608 1.64576 -0.46753 0.62404 -1.44731 2.72259 0.45778 2.61419 -1.66099 -2.76930 -0.61290 1.39511 -0.05866 -3.11385 -0.68118 1.41758 -2.84208 -2.84656 -0.74780 1.27572 1.41687 -2.76756 -0.74403 0.49116 -1.62670 2.64301 -2.73096 1.43436 -0.57912 -3.09697 -0.98438 1.09284 -1.33630 0.77630 2.85352 1.67644 -2.49415 -0.41693 3.06962 -1.13753 0.95319 1.28830 -2.91886 -0.82814 -1.72349 0.35254 2.44327 0.01532 -2.01590 2.08483 -2.02833 2.22363 0.04118 2.07299 0.04176 -2.14069 1.47732 -2.76856 -0.60478 -2.09894 -0.06163 2.10215 -1.52622 0.55298 2.70711 2.04901 -2.15497 -0.00084 0.03715 -2.02165 2.08073 -2.00378 2.22060 0.03980 2.09837 0.03957 -2.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000024 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.318733e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 14 14 14 15 15 15 16 16 16 18 18 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 16 17 18 19 20 18 21 22 21 23 24 25 26 27 28 1.3356 1.3564 2.0115 1.5253 1.0966 1.3304 1.5393 1.101 1.1081 1.5328 1.0946 1.1078 1.101 1.5429 1.5457 1.0938 1.5399 1.1031 1.0994 1.5127 1.5186 1.0963 1.5378 1.0987 1.1021 1.0987 1.1018 1.102 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 16 13 13 13 18 18 19 18 18 21 13 13 13 21 21 23 14 14 14 15 15 25 15 15 15 16 16 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 16 17 16 17 17 18 19 20 19 20 20 21 22 22 21 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 124.2049 118.4424 117.2889 115.8941 124.2633 119.6444 126.8851 113.8014 110.4121 107.4005 109.4628 109.5212 105.9242 114.594 125.7539 119.4708 113.2452 109.6077 109.535 107.6737 110.4799 106.0292 97.8991 95.9174 82.9787 117.3002 120.789 121.4846 98.2503 110.2094 111.3629 115.4264 114.0625 107.3423 118.1933 118.6199 118.3873 97.8349 110.9189 111.271 113.5292 115.4446 107.6335 92.9259 113.2203 115.123 112.8105 114.2559 108.0829 93.3714 113.5485 113.1482 114.9595 113.577 107.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 16 16 16 17 17 17 1 1 1 14 14 14 17 17 17 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 18 18 18 22 22 22 13 13 13 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 5 4 5 6 6 14 16 17 14 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 20 18 19 20 18 19 20 21 23 24 21 23 24 21 23 24 15 25 26 15 25 26 15 25 26 14 25 26 14 25 26 16 27 28 16 27 28 15 27 28 15 27 28 15 27 -1.2263 -176.0744 -178.2385 6.9135 -11.7136 165.3302 -147.0257 94.295 -26.7873 35.7547 -82.9247 155.993 26.2291 149.7822 -95.1678 -158.6694 -35.1163 79.9337 -3.3609 -178.4102 -39.0287 81.2212 -162.8392 -163.0959 -42.846 73.0936 81.1807 -158.5695 -42.6299 28.1413 -93.2032 151.4331 -156.4727 82.1828 -33.1809 -177.4432 -56.4004 62.6158 -76.5639 44.4789 163.495 96.0531 -142.9041 -23.8879 175.8768 -65.1755 54.6142 73.8142 -167.2381 -47.4483 -98.7481 20.1996 139.9893 0.8775 -115.5033 119.4517 -116.2154 127.4038 2.3588 118.773 2.3922 -122.6528 84.6443 -158.6266 -34.651 -120.26 -3.5309 120.4447 -87.4455 31.6839 155.1065 117.4002 -123.4703 -0.0478 2.1279 -115.8328 119.2166 -114.8089 127.2303 2.2797 120.2275 2.2667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203594764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8397,.0608,-.3234;-1.581,1.0916,-.7316;-1.2639,-1.1078,.1946;-3.0845,.9016,-.5587;-1.1958,1.9795,-1.2467;-2.5191,-1.3166,.6008;-3.4563,-.1042,.5445;-3.5729,1.8679,-.3575;-3.4865,.5538,-1.5316;-2.898,-2.2497,1.034;-3.4156,.4008,1.5304;-4.502,-.4242,.4127;1.0539,.2453,-.4314;1.41,-1.259,-.5237;2.9127,.242,-.4104;1.3075,.9589,.9195;.9151,.861,-1.3262;2.9027,-1.2368,-.1703;.699,-1.815,.1433;1.2338,-1.5992,-1.5554;2.8192,1.1744,.7754;3.3431,.5991,-1.3523;.7141,1.8776,1.0157;1.0241,.2907,1.7485;3.5486,-1.8237,-.835;3.1144,-1.5122,.8734;3.443,.8837,1.6358;3.0669,2.2089,.4988; 0.000000 1.333667 0.000000 1.346789 2.407431 0.000000 2.408605 1.525295 2.814214 0.000000 2.158853 1.096371 3.407820 2.280853 0.000000 2.360427 2.907715 1.335698 2.566076 4.003570 0.000000 2.761650 2.564151 2.436433 1.538437 3.558030 1.533470 0.000000 3.276710 2.170269 3.806708 1.101215 2.540347 3.488575 2.171719 0.000000 2.951004 2.135484 3.268141 1.108658 2.713132 2.996946 2.178038 1.764280 0.000000 3.378932 4.001975 2.163039 3.535812 5.097510 1.096267 2.270333 4.398436 3.845516 0.000000 3.191726 2.993239 2.947872 2.173620 3.889974 2.148764 1.108429 2.396133 3.066590 2.745738 0.000000 3.766848 3.484132 3.316637 2.170392 4.411572 2.182603 1.101495 2.590431 2.401624 2.508204 1.763523 0.000000 1.905622 2.783657 2.755877 4.192014 2.955162 4.033737 4.627729 4.903546 4.681953 4.897923 4.883544 5.659347 0.000000 2.616038 3.809869 2.772897 4.987059 4.219144 4.087310 5.114300 5.885141 5.317780 4.686936 5.501043 6.043688 1.548702 0.000000 3.757853 4.584606 4.430853 6.035233 4.538535 5.740788 6.449510 6.686503 6.504222 6.485347 6.621185 7.489969 1.859005 2.126979 0.000000 2.638539 3.329729 3.377688 4.634432 3.464190 4.463404 4.895326 5.125909 5.399504 5.290942 4.795026 5.993313 1.548741 2.648161 2.204456 0.000000 2.173815 2.576297 3.307132 4.072794 2.390252 4.499901 4.851810 4.700428 4.417120 5.457714 5.208366 5.832702 1.094978 2.320229 2.283055 2.281883 0.000000 3.963989 5.083337 4.184574 6.369514 5.319879 5.476955 6.498523 7.183840 6.773636 6.010397 6.745030 7.471955 2.383944 1.534113 1.498216 2.924650 3.112484 0.000000 2.470649 3.796335 2.087074 4.710402 4.463226 3.288463 4.511595 5.662475 5.092684 3.731099 4.874822 5.390506 2.168177 1.122300 3.072180 2.943982 3.060549 2.299758 0.000000 2.927983 3.980239 3.089098 5.088761 4.336518 4.337441 5.351782 6.046479 5.188240 4.919350 5.927818 6.176847 2.167472 1.100477 2.742214 3.560124 2.491317 2.198881 1.793895 0.000000 3.979325 4.651798 4.713550 6.058673 4.566930 5.893450 6.408549 6.528576 6.743081 6.669160 6.327807 7.502442 2.331526 3.097621 1.511429 1.533769 2.853151 2.591425 3.719034 3.954623 0.000000 4.341009 4.987424 5.150795 6.483457 4.745330 6.469122 7.093917 7.101381 6.832118 7.263679 7.350449 8.106011 2.492731 2.806370 1.095346 3.071539 2.442200 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 0.4578 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.47D+02 9.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D+01 6.49D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 7.76D-01 1.42D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.64D-02 1.56D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.80D-04 1.25D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.76D-06 1.14D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.65D-08 1.08D-05. 47 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-10 8.70D-07. 9 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 9.97D-13 7.16D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.02D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 647 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.153 22.300 129.666 12.668 13.038 100.432 210.994 20.650 154.089 14.056 19.569 121.053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.13057 -0.05749 -0.37761 0.02205 0.00397 0.00453 -0.03298 -0.00092 -0.00251 -0.00549 0.00308 -0.00003 0.01796 0.09742 0.17816 0.06041 0.01383 -0.01786 0.00326 -0.00022 -0.02163 -0.00450 0.00019 -0.00025 0.00083 0.00183 0.00364 0.00039 73.39065 -32.31419 -212.25131 12.39517 8.87394 2.54616 -18.53771 -2.05240 -5.61810 -12.25913 6.87470 -0.05613 10.09276 54.75749 100.14234 33.95553 30.89830 -10.03794 7.29646 -0.49776 -12.15688 -10.05202 0.42227 -0.55855 1.85154 4.08815 8.14560 0.87425 26.18761 -11.53051 -75.73654 4.42290 3.16644 0.90853 -6.61472 -0.73235 -2.00468 -4.37436 2.45306 -0.02003 3.60135 19.53883 35.73328 12.11618 11.02528 -3.58179 2.60356 -0.17761 -4.33788 -3.58681 0.15068 -0.19930 0.66068 1.45875 2.90655 0.31195 24.48049 -10.77885 -70.79941 4.13458 2.96003 0.84931 -6.18351 -0.68461 -1.87400 -4.08920 2.29315 -0.01872 3.36658 18.26513 33.40389 11.32634 10.30656 -3.34830 2.43384 -0.16604 -4.05510 -3.35299 0.14085 -0.18631 0.61761 1.36366 2.71708 0.29162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.220174 0.051157 -0.105921 0.013598 0.006506 -0.102774 -0.004286 -0.000431 -0.000490 -0.012289 0.000863 -0.003835 -0.118310 -0.015273 0.469452 0.008024 0.005165 -0.003094 -0.029482 -0.002131 -0.003054 0.003678 0.000244 -0.000932 -0.003893 -0.004494 -0.003202 -0.003188 -0.174878 0.031847 -0.087188 -0.007329 -0.004688 -0.022641 -0.022405 0.000294 -0.000015 0.007903 0.000493 0.000667 0.058661 0.024865 -0.251600 -0.015989 -0.001264 0.003969 0.018470 0.005169 -0.000572 -0.024918 0.000288 -0.002895 0.006856 0.004633 -0.002076 0.004242 -0.045295 -0.083003 0.193109 -0.006268 -0.001817 0.125416 0.026691 0.000138 0.000505 0.004386 -0.001357 0.003167 0.059649 -0.009592 -0.217852 0.007964 -0.003901 -0.000875 0.011011 -0.003038 0.003626 0.021240 -0.000532 0.003826 -0.002963 -0.000139 0.005278 -0.001054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.058841 -0.000851 0.418366 0.004203 -0.007915 0.018408 0.039058 0.000572 0.000799 -0.001213 0.001923 -0.001205 -0.027578 -0.010459 -0.020459 -0.008594 -0.002454 -0.011289 0.006323 0.002405 0.002794 0.006291 -0.003599 -0.002729 -0.002493 -0.001375 -0.000037 0.000219 0.072702 0.034512 0.058057 0.001877 -0.002746 -0.073502 0.000425 0.000081 0.000495 -0.005851 -0.000551 0.000713 -0.030308 -0.034376 -0.156380 0.021860 -0.002429 -0.001688 -0.009272 -0.005775 -0.005343 0.014082 0.002376 0.005218 -0.000540 0.000147 -0.001374 -0.000883 -0.061877 0.050970 0.039691 0.001614 -0.003922 -0.051803 -0.003548 -0.000653 -0.001199 0.000089 0.003000 0.000636 -0.004412 -0.042975 0.004121 -0.010658 -0.003898 0.002752 -0.000417 -0.003847 -0.003897 0.018894 -0.001306 0.003257 -0.001136 0.004997 -0.002924 -0.005193 -0.1886 0.8942 0.4059 -0.1566 -0.4354 0.8865 0.9695 0.1036 0.2222 -0.2154 -0.0277 0.2431 -28.901 -3.723 32.624 -10.313 -1.328 11.641 -9.64 -1.242 10.882 1 C 13 -0.2002 -0.3344 0.9209 -0.5857 0.7944 0.1612 0.7854 0.5071 0.3549 -0.109 0.0428 0.0662 -14.629 5.745 8.884 -5.22 2.05 3.17 -4.88 1.916 2.963 2 C 13 0.716 -0.6979 -0.0196 -0.2656 -0.2982 0.9168 0.6457 0.6512 0.3988 -0.5153 0.1634 0.3519 -69.148 21.925 47.223 -24.674 7.823 16.85 -23.065 7.313 15.752 3 C 13 -0.1252 0.8754 -0.4669 -0.1805 0.4427 0.8783 0.9756 0.1942 0.1026 -0.0088 -0.0058 0.0146 -1.18 -0.784 1.963 -0.421 -0.28 0.701 -0.394 -0.261 0.655 4 C 13 0.4217 0.7859 0.4523 -0.1579 -0.4275 0.8901 0.8929 -0.4467 -0.0562 -0.0112 6.0E-4 0.0106 -5.971 0.295 5.676 -2.131 0.105 2.025 -1.992 0.099 1.893 5 H 1 0.9607 -0.0334 0.2756 -0.0473 0.9585 0.2813 -0.2736 -0.2832 0.9192 -0.1245 -0.0388 0.1633 -16.707 -5.2 21.907 -5.961 -1.856 7.817 -5.573 -1.735 7.307 6 C 13 -0.621 0.7829 0.0379 0.5748 0.4219 0.7012 -0.533 -0.4572 0.712 -0.0536 0.0249 0.0287 -7.187 3.342 3.845 -2.564 1.193 1.372 -2.397 1.115 1.282 7 C 13 0.7254 -0.5592 -0.4015 0.6288 0.3008 0.7171 0.2802 0.7725 -0.5698 -9.0E-4 -1.0E-4 0.001 -0.489 -0.035 0.525 -0.175 -0.013 0.187 -0.163 -0.012 0.175 8 H 1 -0.611 0.63 0.4794 0.7884 0.4296 0.4403 -0.0715 -0.647 0.7592 -0.0017 2.0E-4 0.0015 -0.908 0.119 0.79 -0.324 0.042 0.282 -0.303 0.04 0.263 9 H 1 0.9527 0.0511 0.2997 -0.2799 -0.2373 0.9302 -0.1187 0.9701 0.2118 -0.0142 0.0061 0.0081 -7.574 3.268 4.306 -2.703 1.166 1.537 -2.526 1.09 1.436 10 H 1 0.3164 -0.608 0.7282 0.814 -0.2202 -0.5375 0.4872 0.7628 0.4252 -0.0041 7.0E-4 0.0034 -2.188 0.377 1.81 -0.781 0.135 0.646 -0.73 0.126 0.604 11 H 1 0.9612 0.2511 -0.1142 -0.2685 0.9463 -0.18 0.0629 0.2036 0.977 -0.0042 9.0E-4 0.0033 -2.259 0.474 1.785 -0.806 0.169 0.637 -0.754 0.158 0.595 12 H 1 0.9757 0.1483 0.1615 -0.1324 0.9856 -0.1056 -0.1748 0.0817 0.9812 -0.1275 0.0628 0.0647 -17.112 8.432 8.68 -6.106 3.009 3.097 -5.708 2.813 2.895 13 C 13 0.5863 0.4091 0.6992 0.7904 -0.478 -0.3831 0.1774 0.7773 -0.6036 -0.0636 0.0077 0.0559 -8.53 1.035 7.495 -3.044 0.369 2.674 -2.845 0.345 2.5 14 C 13 0.1231 0.8832 0.4526 0.1746 -0.4682 0.8662 0.9769 -0.0276 -0.2118 -0.2523 -0.2516 0.5039 -33.862 -33.762 67.623 -12.083 -12.047 24.13 -11.295 -11.262 22.557 15 C 13 0.0237 0.9404 0.3393 0.7361 0.2132 -0.6424 0.6765 -0.2649 0.6871 -0.0201 -0.0135 0.0336 -2.691 -1.817 4.508 -0.96 -0.649 1.609 -0.897 -0.606 1.504 16 C 13 0.2582 0.5763 0.7754 0.1122 0.7793 -0.6166 0.9596 -0.2462 -0.1365 -0.0076 0.0015 0.0061 -4.059 0.783 3.276 -1.448 0.279 1.169 -1.354 0.261 1.093 17 H 1 0.8033 0.5949 -0.0267 0.1553 -0.166 0.9738 -0.5749 0.7865 0.2258 -0.0114 -0.0016 0.013 -1.529 -0.217 1.746 -0.546 -0.077 0.623 -0.51 -0.072 0.582 18 C 13 0.971 -0.1194 0.207 -0.1721 0.252 0.9523 0.1658 0.9603 -0.2241 -0.0322 0.0126 0.0197 -17.199 6.71 10.49 -6.137 2.394 3.743 -5.737 2.238 3.499 19 H 1 0.648 0.0986 0.7552 0.6363 -0.6151 -0.4656 0.4186 0.7822 -0.4613 -0.0085 -2.0E-4 0.0087 -4.533 -0.123 4.656 -1.617 -0.044 1.661 -1.512 -0.041 1.553 20 H 1 0.8906 -0.1467 0.4306 -0.0791 0.8823 0.4641 -0.4479 -0.4473 0.7741 -0.0061 -0.0029 0.009 -0.818 -0.385 1.204 -0.292 -0.138 0.43 -0.273 -0.129 0.402 21 C 13 -0.0378 0.9443 -0.3269 0.8992 -0.1106 -0.4234 0.436 0.3099 0.8449 -0.0317 -0.0037 0.0354 -16.919 -1.989 18.908 -6.037 -0.71 6.747 -5.644 -0.663 6.307 22 H 1 0.7455 0.5787 -0.3307 -0.0423 0.5362 0.843 0.6651 -0.6145 0.4242 -0.0036 -0.0015 0.0051 -1.923 -0.79 2.713 -0.686 -0.282 0.968 -0.641 -0.264 0.905 23 H 1 0.609 0.6484 -0.4568 -0.621 0.7481 0.234 0.4935 0.1412 0.8582 -0.0078 4.0E-4 0.0074 -4.136 0.208 3.928 -1.476 0.074 1.402 -1.38 0.069 1.31 24 H 1 0.8851 0.2291 0.4051 -0.4161 -5.0E-4 0.9093 -0.2085 0.9734 -0.0949 -0.0048 -0.0027 0.0075 -2.553 -1.449 4.002 -0.911 -0.517 1.428 -0.852 -0.483 1.335 25 H 1 0.8926 0.3011 -0.3356 0.4422 -0.4398 0.7817 -0.0878 0.8461 0.5257 -0.005 -0.0029 0.0079 -2.675 -1.529 4.204 -0.954 -0.546 1.5 -0.892 -0.51 1.402 26 H 1 0.7917 0.5353 0.2943 -0.5964 0.7815 0.183 -0.132 -0.3204 0.938 -0.0037 -0.0027 0.0065 -1.994 -1.458 3.452 -0.712 -0.52 1.232 -0.665 -0.486 1.152 27 H 1 -7.76863508e-01 -5.44016079e-01 -1.58516369e-01 2.41152997e+02 2.22996680e+01 1.29666480e+02 1.26684884e+01 1.30376775e+01 1.00432294e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 1 6 6 1 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 0.028137061 0.017277740 -0.009510946 -0.008332761 -0.003783931 0.002245127 -0.017049641 -0.010308364 0.007348328 0.000424442 0.001537270 -0.002435143 0.000726875 -0.000244690 0.001144431 -0.000984914 -0.001989027 0.001250768 0.001307010 0.000017663 0.000250214 -0.000475386 -0.000203093 0.000006696 -0.000472969 0.000075956 0.000166126 0.000446186 0.000189145 -0.000311533 0.000178630 -0.000275044 -0.000073815 0.000391708 -0.000383681 0.000106573 -0.026129297 -0.003672724 0.002994454 -0.004913047 -0.001921388 0.001743779 0.021478315 0.004825715 0.000183150 -0.000846182 -0.000340851 -0.001183853 0.002914835 0.000343915 -0.000334908 -0.002746517 0.001018333 -0.000765406 0.005106684 -0.000825907 -0.001802847 -0.000101203 -0.000293126 0.000117269 0.000348630 -0.001244944 -0.002026745 0.000954111 0.000139025 0.000208184 -0.000098347 0.000002969 0.000129657 0.000162279 0.000120674 0.000146446 -0.000045725 -0.000188772 0.000012078 -0.000019514 -0.000023766 0.000052317 -0.000306693 0.000081113 0.000253332 -0.000054572 0.000069792 0.000086267 0.028137061 0.005994389 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4966 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8415 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548521. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.28D+02 7.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.94D+01 7.25D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.39D-01 1.34D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-02 1.48D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D-04 1.13D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D-06 1.16D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-08 9.57D-06. 45 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-10 7.86D-07. 9 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.61D-13 6.74D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.10D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 645 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5356 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.26D+02 7.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.87D+01 6.93D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.17D-01 1.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-02 1.48D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.46D-04 1.08D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.49D-06 1.13D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.31D-08 1.00D-05. 48 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-10 8.55D-07. 10 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.40D-13 6.82D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.82D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 649 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5430 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.23D+02 7.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.84D+01 6.78D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.05D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-02 1.43D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D-04 1.07D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.49D-06 1.08D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.30D-08 9.83D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.02D-10 8.86D-07. 10 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.41D-13 7.45D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.82D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 648 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5491 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+01 6.65D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 5.99D-01 1.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-02 1.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-04 1.06D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D-06 1.04D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.30D-08 9.66D-06. 48 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-10 8.10D-07. 10 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.63D-13 7.64D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.02D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 649 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5513 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+01 6.64D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.00D-01 1.23D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-02 1.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-04 1.06D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-06 1.05D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-08 1.03D-05. 48 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.02D-10 8.18D-07. 9 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.64D-13 7.44D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.94D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 648 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5526 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+01 6.63D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.00D-01 1.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-02 1.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-04 1.06D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-06 1.05D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-08 1.03D-05. 48 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.01D-10 8.13D-07. 9 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.60D-13 7.46D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.91D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 648 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -466.039675745490 -466.087993201047 -0.048317455557 -466.146762007432 -0.058768806385 -466.153986014565 -0.007224007133 -466.155752096345 -0.001766081780 -466.156777019230 -0.001024922885 -466.157176666549 -0.000399647319 -466.157309866866 -0.000133200317 -466.157370332971 -0.000060466105 -466.157397010805 -0.000026677834 -466.157403710316 -0.000006699511 -466.157405910460 -0.000002200145 -466.157406602078 -0.000000691618 -466.157406882794 -0.000000280716 -466.157407015145 -0.000000132351 -466.157407091862 -0.000000076717 -466.157407137326 -0.000000045464 -466.157407163293 -0.000000025967 -466.157407172421 -0.000000009128 -466.157407173766 -0.000000001345 -466.157407173975 -0.000000000210 -466.157407173992 -0.000000000016 -466.157407174007 -0.000000000015 -466.157407174 23 0.5526 4.605538131262e+02 -2.423580662651e+03 8.235866115649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5526 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+01 6.63D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.00D-01 1.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-02 1.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-04 1.06D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-06 1.05D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-08 1.03D-05. 48 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.01D-10 8.13D-07. 9 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.60D-13 7.46D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.91D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 648 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.224 14.896 120.538 10.833 13.787 105.467 199.717 16.705 143.576 13.552 21.952 125.884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.23623 -0.06772 -0.36808 0.02822 0.00481 0.01858 -0.04242 -0.00086 -0.00307 -0.00738 0.00348 0.00006 0.01383 0.07450 0.17531 0.07645 0.01834 -0.02277 -0.00040 -0.00023 -0.02401 -0.00421 -0.00036 -0.00027 0.00032 0.00289 0.00283 0.00039 132.78148 -38.06467 -206.89528 15.85992 10.74367 10.44125 -23.84389 -1.92567 -6.85714 -16.49946 7.78690 0.14264 7.77335 41.87433 98.54169 42.97319 40.98658 -12.80055 -0.90220 -0.51901 -13.49717 -9.40028 -0.79474 -0.59688 0.72477 6.45294 6.31989 0.88122 47.37973 -13.58242 -73.82538 5.65921 3.83361 3.72570 -8.50809 -0.68713 -2.44680 -5.88742 2.77856 0.05090 2.77373 14.94180 35.16213 15.33390 14.62503 -4.56756 -0.32193 -0.18519 -4.81612 -3.35425 -0.28358 -0.21298 0.25861 2.30257 2.25510 0.31444 44.29113 -12.69701 -69.01284 5.29030 3.58370 3.48283 -7.95347 -0.64233 -2.28730 -5.50363 2.59743 0.04758 2.59291 13.96777 32.86997 14.33431 13.67165 -4.26980 -0.30094 -0.17312 -4.50217 -3.13560 -0.26510 -0.19910 0.24176 2.15247 2.10809 0.29394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.345628 0.068223 -0.100907 0.023278 0.006990 -0.114484 -0.005719 -0.000313 -0.000145 -0.014250 0.001108 -0.004374 -0.131513 -0.003374 0.434515 0.004431 0.004350 -0.004260 -0.015483 -0.002084 -0.004703 0.004071 -0.000041 -0.000962 -0.003014 -0.003763 -0.003241 -0.002921 -0.221600 0.018681 -0.119786 -0.012649 -0.003862 -0.005892 -0.022728 0.000924 0.000136 0.009080 -0.000650 0.000554 0.061093 0.025330 -0.234036 -0.013420 -0.001215 0.005149 0.010467 0.004955 -0.001224 -0.010431 0.000808 -0.004446 0.005216 0.005705 -0.003070 0.000841 -0.124028 -0.086904 0.220693 -0.010629 -0.003129 0.120376 0.028446 -0.000611 0.000009 0.005170 -0.000458 0.003820 0.070420 -0.021956 -0.200478 0.008989 -0.003135 -0.000889 0.005016 -0.002872 0.005927 0.006359 -0.000767 0.005408 -0.002201 -0.001943 0.006312 0.002080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.055937 -0.007666 0.476449 0.006075 -0.009518 0.029018 0.045819 0.000238 0.000862 -0.000428 0.002421 -0.001526 -0.048344 0.011131 -0.044236 -0.012323 0.000064 -0.007132 0.004337 0.001614 0.000870 0.010654 -0.003196 -0.003624 -0.002426 -0.001953 -0.000529 -0.000047 0.080780 0.026046 0.167767 0.002748 -0.005194 -0.065529 0.008732 0.000223 0.000424 -0.005998 -0.000199 0.001027 -0.038016 -0.011057 -0.155143 0.018387 0.000338 -0.001102 -0.003229 -0.005409 -0.003843 0.010905 0.001753 0.004408 -0.000131 -0.000649 -0.000804 -0.000956 -0.101302 0.082902 -0.029031 0.001346 -0.003372 -0.086285 -0.014171 -0.000822 -0.001817 0.001028 0.003695 0.000373 -0.007693 -0.012768 0.009376 -0.018634 -0.004036 0.000529 0.002409 -0.002914 -0.002034 0.025986 -0.002323 0.003994 -0.003780 0.002347 -0.000632 -0.005295 -0.1403 0.826 0.5459 -0.0862 -0.5595 0.8243 0.9863 0.0686 0.1497 -0.2981 -0.0637 0.3618 -39.996 -8.551 48.547 -14.272 -3.051 17.323 -13.341 -2.852 16.194 1 C 13 -0.129 -0.4738 0.8712 -0.4724 0.8018 0.3661 0.8719 0.3643 0.3272 -0.1358 0.0611 0.0748 -18.229 8.192 10.037 -6.505 2.923 3.581 -6.081 2.733 3.348 2 C 13 0.7023 -0.6922 -0.166 -0.2386 -0.4486 0.8613 0.6707 0.5653 0.4802 -0.6102 0.1893 0.4208 -81.877 25.408 56.469 -29.216 9.066 20.15 -27.311 8.475 18.836 3 C 13 -0.1349 0.9511 -0.2778 -0.1245 0.2619 0.957 0.983 0.1637 0.0831 -0.0139 -0.0106 0.0245 -1.866 -1.425 3.291 -0.666 -0.508 1.174 -0.622 -0.475 1.098 4 C 13 0.4797 0.7126 0.5119 -0.1002 -0.5351 0.8388 0.8717 -0.4537 -0.1853 -0.0127 -4.0E-4 0.013 -6.771 -0.191 6.962 -2.416 -0.068 2.484 -2.259 -0.064 2.322 5 H 1 0.971 -0.0665 0.2294 -0.0424 0.8973 0.4394 -0.2351 -0.4364 0.8685 -0.132 -0.0495 0.1815 -17.707 -6.644 24.351 -6.318 -2.371 8.689 -5.906 -2.216 8.123 6 C 13 -0.626 0.7597 0.176 0.5727 0.2947 0.765 -0.5292 -0.5797 0.6195 -0.0638 0.0295 0.0342 -8.557 3.962 4.596 -3.054 1.414 1.64 -2.854 1.322 1.533 7 C 13 -0.3645 0.3893 0.8459 0.9275 0.0711 0.3669 0.0827 0.9184 -0.387 -0.0011 -2.0E-4 0.0013 -0.579 -0.11 0.689 -0.207 -0.039 0.246 -0.193 -0.037 0.23 8 H 1 -0.4141 0.6558 0.6313 0.894 0.1626 0.4175 0.1711 0.7372 -0.6536 -0.0022 2.0E-4 0.0019 -1.151 0.112 1.039 -0.411 0.04 0.371 -0.384 0.037 0.347 9 H 1 0.962 0.0052 0.2729 -0.2502 -0.3831 0.8892 -0.1092 0.9237 0.3672 -0.016 0.0064 0.0095 -8.512 3.423 5.09 -3.037 1.221 1.816 -2.839 1.142 1.698 10 H 1 -0.3128 0.721 -0.6183 0.7981 -0.1535 -0.5827 0.515 0.6757 0.5275 -0.0049 8.0E-4 0.0041 -2.597 0.42 2.177 -0.927 0.15 0.777 -0.866 0.14 0.726 11 H 1 0.954 0.2731 -0.1234 -0.2782 0.9602 -0.0256 0.1115 0.0587 0.992 -0.0049 0.001 0.004 -2.638 0.526 2.112 -0.941 0.188 0.754 -0.88 0.175 0.704 12 H 1 0.9586 0.2261 0.1734 -0.1816 0.9537 -0.2397 -0.2195 0.1982 0.9553 -0.1498 0.0722 0.0776 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885.85 934.28 957.59 1091.00 1102.33 1121.13 1167.91 1206.10 1228.49 1286.60 1291.73 1344.32 1351.78 1373.64 1422.12 1451.36 1468.70 1482.46 1502.76 1537.94 1547.19 1594.32 1607.03 1641.97 1686.17 1748.06 1766.94 1777.85 1808.28 1821.11 1829.32 1850.84 1873.11 1889.48 1901.99 1930.57 1956.65 1969.92 1978.11 2071.00 2083.06 2089.79 2102.50 2122.75 2136.09 2386.73 2496.99 4330.03 4337.29 4399.76 4409.28 4415.71 4419.42 4469.94 4474.18 4508.33 4510.65 4527.46 4532.76 4541.01 4551.55 4567.00 4580.58 0.243403 0.255112 0.256056 0.203905 -465.914004 -465.902295 -465.901351 -465.953503 160.085 44.700 109.762 0.000 0.000 0.000 0.889 2.981 41.121 0.889 2.981 30.778 158.308 38.738 37.863 1 0.593 1.986 7.171 2 0.595 1.978 4.845 3 0.597 1.971 4.317 4 0.606 1.943 3.316 5 0.628 1.871 2.361 6 0.631 1.863 2.294 7 0.646 1.815 1.981 8 0.655 1.785 1.829 9 0.683 1.703 1.507 10 0.731 1.565 1.144 11 0.763 1.479 0.978 12 0.839 1.287 0.702 13 0.888 1.177 0.580 14 0.917 1.115 0.521 15 0.975 0.999 0.423 0.162374e-93 -93.789484 -215.958268 0.147289e+19 18.168169 41.833756 0.155634e+05 4.192106 9.652680 0.100000e+01 0.000000 0.000000 0.796422e+08 7.901143 18.193055 0.118828e+07 6.074920 13.988021 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0186 -1.1762 -0.4597 1.6225 -68.7481 -73.8369 -73.5121 -0.7906 0.7794 1.1575 3.2843 -1.8045 -1.4797 -0.7906 0.7794 1.1575 10.4714 -8.2760 -2.9068 -2.8835 -1.6891 -0.0892 -4.3280 -0.3886 -0.5777 2.2863 -2637.6709 -500.9073 -351.1070 5.7690 12.2170 0.4857 5.0337 3.6362 -0.1405 -518.3318 -494.9035 -136.1944 10.9569 4.7744 -2.8855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(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 -466.1574072 0.5526 0. 0.127983 8.522E-9 2.079E-7 0.2434033 0.2551119 -465.9022953 -465.9013511 -465.9535027 C01 [X(C12H16)] 0.4022829 0.4587895 -0.1874695 -0.0905679 -0.4906499 0.3406447 0.0721169 -0.1752852 0.0803604 0.1106496 0.180714 -0.1820361 0.1776496 0.1737277 -0.0976994 -0.0239777 0.04395 -0.1374058 0.0704637 -0.2843628 0.0161023 0.5504934 0.5298084 -0.3017079 -0.3349315 -0.1639533 -0.0097448 -0.0429239 -0.0646288 -0.0575472 0.0339298 -0.0509514 0.0586878 0.0476592 0.0664195 0.0806411 0.0564391 0.1904053 0.0279333 -0.0369881 -0.0956547 0.0798563 -0.012793 -0.0131882 0.0886351 -0.048405 0.0728616 0.043318 0.0183115 -0.0804547 -0.0314452 0.329369 0.1213572 -0.1262649 -0.3580675 -0.2135773 -0.0337355 -0.0235298 -0.003684 0.0227314 -0.1290959 0.0506163 0.0890193 0.1161925 0.1275541 0.0659016 -0.0403924 0.0957143 -0.030084 0.1149211 -0.0809538 0.0267461 0.0029949 -0.0108756 0.0647302 -0.0563937 0.0481637 -0.0948283 -0.1009582 0.038727 -0.0981046 -0.0513371 -0.0546971 -0.0936478 -0.0110094 -0.0368104 0.0433437 -0.0504958 -0.0387082 0.0967537 0.0921252 0.1022251 0.0508923 0.0017654 -0.0285594 0.0116792 0.1612483 -0.0076701 -0.1337038 0.0091318 -0.0753357 -0.0847184 -0.209107 -0.056629 0.0225812 0.0086711 0.0553902 -0.0013798 -0.0435048 -0.011097 0.066059 -0.9585939 0.1642286 -0.1668693 -0.2286186 -0.0599394 -0.0507787 0.119549 -0.0167553 -0.0519562 0.236399 0.062661 -0.0420384 0.1857247 0.0995985 0.0371849 -0.0722137 0.0048397 0.0339509 -0.0152549 -0.1730894 0.0784285 -0.3167301 0.0706871 0.0260549 0.3366825 0.0307035 0.1195195 0.2626294 0.0494353 -0.0241011 0.060929 0.0581366 0.0111393 -0.1208174 0.0400326 0.1175895 0.2099473 -0.005815 0.0065547 0.0623299 -0.0448698 0.010762 -0.0652398 -0.0006995 -0.0323164 0.1465135 -0.0416937 0.0152252 -0.1412335 0.0202066 -0.0043761 -0.0311851 -0.0350203 0.1080948 -0.0115931 -0.0666483 0.0389957 0.0695871 0.0281695 0.007211 0.0622684 0.0524774 -0.0259429 0.0332048 -0.0334555 -0.0463836 0.0219707 0.0042142 -0.0606097 -0.0532389 -0.071096 -0.0344899 0.0508864 0.0035466 0.0505699 0.1065036 0.1097536 -0.0379087 0.170238 0.0034172 0.0491231 -0.2289526 -0.0741361 0.0774094 -0.0102424 -0.02655 0.0347942 -0.024104 0.0251029 -0.0443577 0.0314264 0.0675177 0.0064027 0.0571329 -0.0709191 -0.0357841 -0.0302193 -0.006857 0.0445122 0.0319573 -0.0194658 0.0582839 -0.0843644 0.0043706 0.0870208 -0.0056435 0.0035212 -0.0356559 -0.015491 0.0390628 0.0447258 0.064754 0.0206524 -0.0557946 0.1090231 -0.0812574 -0.0700274 -0.054542 0.0471855 -0.0446103 0.1343296 0.0048467 0.0231052 -0.1206537 0.0988057 -0.0507266 -0.0312041 0.0210647 -0.0592414 0.0515647 0.0019268 0.1017397 -0.1635636 0.0114666 -0.0598563 -0.001494 -0.0444188 -0.0171112 -0.1153709 -0.1169855 -0.0493122 -0.0246403 -0.0178671 0.0492876 224.2646123|14.1612119|120.1081272|-11.6507198|-13.945842|105.8560445 0.000000042 0.000000026 -0.000000109 0.000000134 0.000000024 -0.000000239 -0.000000093 0.000000073 -0.000000110 0.000000117 0.000000089 -0.000000407 0.000000242 -0.000000021 -0.000000235 -0.000000142 0.000000144 -0.000000248 -0.000000061 0.000000166 -0.000000414 0.000000150 0.000000111 -0.000000512 0.000000199 0.000000060 -0.000000423 -0.000000243 0.000000188 -0.000000249 -0.000000139 0.000000210 -0.000000445 -0.000000063 0.000000203 -0.000000516 0.000000039 -0.000000073 0.000000119 -0.000000002 -0.000000071 0.000000232 0.000000071 -0.000000122 0.000000321 -0.000000070 0.000000009 0.000000098 0.000000184 -0.000000097 0.000000059 0.000000004 -0.000000147 0.000000392 -0.000000108 -0.000000016 0.000000214 0.000000089 -0.000000110 0.000000199 -0.000000069 -0.000000066 0.000000269 0.000000174 -0.000000191 0.000000343 -0.000000039 0.000000008 0.000000001 -0.000000192 0.000000066 0.000000073 0.000000109 -0.000000206 0.000000482 -0.000000101 -0.000000125 0.000000476 -0.000000194 -0.000000061 0.000000361 -0.000000037 -0.000000070 0.000000270 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8712,.041,-.2944;-1.631,.9818,-.8612;-1.359,-1.0147,.4038;-3.138,.8012,-.7105;-1.2418,1.8012,-1.4774;-2.6091,-1.1834,.8266;-3.5455,-.0052,.5356;-3.6423,1.7797,-.6953;-3.5026,.2854,-1.621;-2.9776,-2.0326,1.4107;-3.5402,.656,1.4244;-4.5831,-.3562,.424;1.1284,.2321,-.4;1.4814,-1.2683,-.4694;2.9615,.3751,-.3935;1.2935,.9368,.9658;.8922,.7943,-1.308;3.0154,-1.134,-.4827;1.06,-1.7996,.4006;1.0646,-1.7365,-1.3726;2.8295,1.0083,.9805;3.416,.9653,-1.1979;.8085,1.9226,.9597;.8392,.3462,1.7779;3.4733,-1.4895,-1.4161;3.5348,-1.619,.3594;3.3145,.4273,1.7815;3.2214,2.0341,1.0228; Gaussian 16 GINC-N6362 ZW519 G-TS-cyclohexatriene-fo-2_10_tight_redo ES64L-G16RevC.02 78 C1[X(C12H16)] 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8712,.041,-.2944;-1.631,.9818,-.8612;-1.359,-1.0147,.4038;-3.138,.8012,-.7105;-1.2418,1.8012,-1.4774;-2.6091,-1.1834,.8266;-3.5455,-.0052,.5356;-3.6423,1.7797,-.6953;-3.5026,.2854,-1.621;-2.9776,-2.0326,1.4107;-3.5402,.656,1.4244;-4.5831,-.3562,.424;1.1284,.2321,-.4;1.4814,-1.2683,-.4694;2.9615,.3751,-.3935;1.2935,.9368,.9658;.8922,.7943,-1.308;3.0154,-1.134,-.4827;1.06,-1.7996,.4006;1.0646,-1.7365,-1.3726;2.8295,1.0083,.9805;3.416,.9653,-1.1979;.8085,1.9226,.9597;.8392,.3462,1.7779;3.4733,-1.4895,-1.4161;3.5348,-1.619,.3594;3.3145,.4273,1.7815;3.2214,2.0341,1.0228; G-TS-cyclohexatriene-fo-2_10_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 25 26 27 28 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9672026.1.houk_pod_xgold.q/Gau-29876.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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 14 14 14 15 15 15 16 16 16 18 18 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 16 17 18 19 20 18 21 22 21 23 24 25 26 27 28 1.3356 1.3564 2.0115 1.5253 1.0966 1.3304 1.5393 1.101 1.1081 1.5328 1.0946 1.1078 1.101 1.5429 1.5457 1.0938 1.5399 1.1031 1.0994 1.5127 1.5186 1.0963 1.5378 1.0987 1.1021 1.0987 1.1018 1.102 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 16 13 13 13 18 18 19 18 18 21 13 13 13 21 21 23 14 14 14 15 15 25 15 15 15 16 16 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 16 17 16 17 17 18 19 20 19 20 20 21 22 22 21 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 124.2049 118.4424 117.2889 115.8941 124.2633 119.6444 126.8851 113.8014 110.4121 107.4005 109.4628 109.5212 105.9242 114.594 125.7539 119.4708 113.2452 109.6077 109.535 107.6737 110.4799 106.0292 97.8991 95.9174 82.9787 117.3002 120.789 121.4846 98.2503 110.2094 111.3629 115.4264 114.0625 107.3423 118.1933 118.6199 118.3873 97.8349 110.9189 111.271 113.5292 115.4446 107.6335 92.9259 113.2203 115.123 112.8105 114.2559 108.0829 93.3714 113.5485 113.1482 114.9595 113.577 107.8923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 16 16 16 17 17 17 1 1 1 14 14 14 17 17 17 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 18 18 18 22 22 22 13 13 13 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 5 4 5 6 6 14 16 17 14 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 20 18 19 20 18 19 20 21 23 24 21 23 24 21 23 24 15 25 26 15 25 26 15 25 26 14 25 26 14 25 26 16 27 28 16 27 28 15 27 28 15 27 28 15 27 28 -1.2263 -176.0744 -178.2385 6.9135 -11.7136 165.3302 -147.0257 94.295 -26.7873 35.7547 -82.9247 155.993 26.2291 149.7822 -95.1678 -158.6694 -35.1163 79.9337 -3.3609 -178.4102 -39.0287 81.2212 -162.8392 -163.0959 -42.846 73.0936 81.1807 -158.5695 -42.6299 28.1413 -93.2032 151.4331 -156.4727 82.1828 -33.1809 -177.4432 -56.4004 62.6158 -76.5639 44.4789 163.495 96.0531 -142.9041 -23.8879 175.8768 -65.1755 54.6142 73.8142 -167.2381 -47.4483 -98.7481 20.1996 139.9893 0.8775 -115.5033 119.4517 -116.2154 127.4038 2.3588 118.773 2.3922 -122.6528 84.6443 -158.6266 -34.651 -120.26 -3.5309 120.4447 -87.4455 31.6839 155.1065 117.4002 -123.4703 -0.0478 2.1279 -115.8328 119.2166 -114.8089 127.2303 2.2797 120.2275 2.2667 -122.6839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14716 0.00022 0.00032 0.00251 0.00406 0.00483 0.00922 0.01191 0.01418 0.01853 0.01930 0.02194 0.02208 0.02876 0.02995 0.03237 0.03715 0.03894 0.03938 0.04019 0.04235 0.04517 0.04558 0.04934 0.05075 0.05304 0.05902 0.05969 0.06181 0.06364 0.06759 0.07181 0.07451 0.07717 0.07862 0.07993 0.09219 0.09451 0.09534 0.10086 0.10721 0.10942 0.11095 0.11109 0.11668 0.13586 0.16682 0.19075 0.20094 0.22186 0.23555 0.25270 0.25750 0.26509 0.27240 0.27316 0.27697 0.30132 0.31689 0.32438 0.32536 0.33575 0.33659 0.33757 0.33966 0.34079 0.34174 0.34401 0.34440 0.34578 0.34628 0.35171 0.35226 0.35445 0.35738 0.43158 0.57693 0.59803 R3 D39 D48 D69 D63 1 0.58735 -0.20446 0.19950 -0.19789 0.19206 R2 D40 D50 D41 D70 Angle between quadratic step and forces= 78.86 degrees. 1 2 0.00000728 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 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 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 2.52385 2.56323 3.80114 2.88232 2.07230 2.51409 2.90884 2.08051 2.09409 2.89656 2.06847 2.09342 2.08066 2.91574 2.92097 2.06695 2.91002 2.08450 2.07763 2.85866 2.86969 2.07179 2.90604 2.07616 2.08259 2.07625 2.08216 2.08247 2.07654 2.16779 2.06721 2.04708 2.02273 2.16880 2.08819 2.21456 1.98621 1.92705 1.87449 1.91049 1.91150 1.84873 2.00004 2.19482 2.08516 1.97650 1.91302 1.91175 1.87926 1.92824 1.85056 1.70866 1.67407 1.44825 2.04727 2.10817 2.12031 1.71479 1.92352 1.94365 2.01457 1.99077 1.87348 2.06286 2.07031 2.06625 1.70754 1.93590 1.94205 1.98146 2.01489 1.87856 1.62186 1.97607 2.00928 1.96891 1.99414 1.88640 1.62964 1.98180 1.97481 2.00642 1.98229 1.88308 -0.02140 -3.07308 -3.11085 0.12066 -0.20444 2.88556 -2.56608 1.64576 -0.46753 0.62404 -1.44731 2.72259 0.45778 2.61419 -1.66099 -2.76930 -0.61290 1.39511 -0.05866 -3.11385 -0.68118 1.41758 -2.84208 -2.84656 -0.74780 1.27572 1.41687 -2.76756 -0.74403 0.49116 -1.62670 2.64301 -2.73096 1.43436 -0.57912 -3.09697 -0.98437 1.09285 -1.33629 0.77630 2.85353 1.67644 -2.49415 -0.41692 3.06963 -1.13753 0.95320 1.28830 -2.91885 -0.82813 -1.72348 0.35255 2.44327 0.01532 -2.01591 2.08482 -2.02834 2.22362 0.04117 2.07298 0.04175 -2.14070 1.47732 -2.76856 -0.60477 -2.09893 -0.06163 2.10216 -1.52621 0.55299 2.70712 2.04902 -2.15496 -0.00083 0.03714 -2.02166 2.08072 -2.00379 2.22059 0.03979 2.09837 0.03956 -2.14124 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.52385 2.56323 3.80114 2.88232 2.07230 2.51409 2.90884 2.08051 2.09409 2.89656 2.06847 2.09342 2.08066 2.91574 2.92097 2.06695 2.91002 2.08450 2.07763 2.85866 2.86969 2.07179 2.90604 2.07616 2.08259 2.07625 2.08216 2.08247 2.07654 2.16779 2.06721 2.04708 2.02273 2.16880 2.08819 2.21456 1.98621 1.92705 1.87449 1.91049 1.91150 1.84873 2.00004 2.19482 2.08516 1.97650 1.91302 1.91175 1.87926 1.92824 1.85056 1.70866 1.67407 1.44825 2.04727 2.10816 2.12031 1.71479 1.92352 1.94365 2.01457 1.99077 1.87348 2.06286 2.07031 2.06625 1.70754 1.93590 1.94205 1.98146 2.01489 1.87856 1.62186 1.97607 2.00928 1.96891 1.99414 1.88640 1.62964 1.98179 1.97481 2.00642 1.98229 1.88308 -0.02140 -3.07308 -3.11085 0.12066 -0.20444 2.88556 -2.56608 1.64576 -0.46752 0.62404 -1.44730 2.72259 0.45778 2.61419 -1.66099 -2.76930 -0.61290 1.39511 -0.05866 -3.11384 -0.68118 1.41758 -2.84208 -2.84656 -0.74780 1.27572 1.41687 -2.76756 -0.74403 0.49116 -1.62670 2.64301 -2.73096 1.43436 -0.57912 -3.09697 -0.98438 1.09284 -1.33630 0.77630 2.85352 1.67644 -2.49415 -0.41693 3.06962 -1.13753 0.95319 1.28830 -2.91886 -0.82814 -1.72349 0.35254 2.44327 0.01532 -2.01590 2.08483 -2.02833 2.22363 0.04118 2.07299 0.04176 -2.14069 1.47732 -2.76856 -0.60478 -2.09894 -0.06163 2.10215 -1.52622 0.55298 2.70711 2.04901 -2.15497 -0.00084 0.03715 -2.02166 2.08073 -2.00379 2.22060 0.03980 2.09837 0.03957 -2.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000030 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.779427e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 14 14 14 15 15 15 16 16 16 18 18 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 16 17 18 19 20 18 21 22 21 23 24 25 26 27 28 1.3356 1.3564 2.0115 1.5253 1.0966 1.3304 1.5393 1.101 1.1081 1.5328 1.0946 1.1078 1.101 1.5429 1.5457 1.0938 1.5399 1.1031 1.0994 1.5127 1.5186 1.0963 1.5378 1.0987 1.1021 1.0987 1.1018 1.102 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 16 13 13 13 18 18 19 18 18 21 13 13 13 21 21 23 14 14 14 15 15 25 15 15 15 16 16 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 16 17 16 17 17 18 19 20 19 20 20 21 22 22 21 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 124.2049 118.4424 117.2889 115.8941 124.2633 119.6444 126.8851 113.8014 110.4121 107.4005 109.4628 109.5212 105.9242 114.594 125.7539 119.4708 113.2452 109.6077 109.535 107.6737 110.4799 106.0292 97.8991 95.9174 82.9787 117.3002 120.789 121.4846 98.2503 110.2094 111.3629 115.4264 114.0625 107.3423 118.1933 118.6199 118.3873 97.8349 110.9189 111.271 113.5292 115.4446 107.6335 92.9259 113.2203 115.123 112.8105 114.2559 108.0829 93.3714 113.5485 113.1482 114.9595 113.577 107.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 16 16 16 17 17 17 1 1 1 14 14 14 17 17 17 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 18 18 18 22 22 22 13 13 13 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 5 4 5 6 6 14 16 17 14 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 20 18 19 20 18 19 20 21 23 24 21 23 24 21 23 24 15 25 26 15 25 26 15 25 26 14 25 26 14 25 26 16 27 28 16 27 28 15 27 28 15 27 28 15 27 -1.2263 -176.0744 -178.2385 6.9135 -11.7136 165.3302 -147.0257 94.295 -26.7873 35.7547 -82.9247 155.993 26.2291 149.7822 -95.1678 -158.6694 -35.1163 79.9337 -3.3609 -178.4102 -39.0287 81.2212 -162.8392 -163.0959 -42.846 73.0936 81.1807 -158.5695 -42.6299 28.1413 -93.2032 151.4331 -156.4727 82.1828 -33.1809 -177.4432 -56.4004 62.6158 -76.5639 44.4789 163.495 96.0531 -142.9041 -23.8879 175.8768 -65.1755 54.6142 73.8142 -167.2381 -47.4483 -98.7481 20.1996 139.9893 0.8775 -115.5033 119.4517 -116.2154 127.4038 2.3588 118.773 2.3922 -122.6528 84.6443 -158.6266 -34.651 -120.26 -3.5309 120.4447 -87.4455 31.6839 155.1065 117.4002 -123.4703 -0.0478 2.1279 -115.8328 119.2166 -114.8089 127.2303 2.2797 120.2275 2.2667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 260 A 248 A 248 412 260 44 44 673.3029219999 28 28 28 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 -0.0200912143 0.000000 1.335566 0.000000 1.356403 2.379144 0.000000 2.426801 1.525256 2.775606 0.000000 2.153007 1.096616 3.388534 2.276749 0.000000 2.403336 2.914412 1.330400 2.565394 4.010755 0.000000 2.800470 2.567262 2.411807 1.539292 3.552829 1.532794 0.000000 3.295946 2.170220 3.772330 1.100959 2.524824 3.487705 2.170452 0.000000 2.956973 2.136655 3.222554 1.108142 2.725740 2.991012 2.176550 1.763392 0.000000 3.412333 4.007746 2.160988 3.543454 5.104189 1.094590 2.280011 4.405833 3.852228 0.000000 3.233576 2.995935 2.930895 2.177401 3.874923 2.146547 1.107788 2.401418 3.068141 2.746866 0.000000 3.801520 3.486693 3.290642 2.171436 4.408399 2.177771 1.101036 2.588475 2.400204 2.522158 1.764389 0.000000 2.011474 2.896335 2.896143 4.315327 3.039863 4.180558 4.772464 5.024166 4.789503 5.026600 5.030286 5.800469 0.000000 2.698102 3.860515 2.982445 5.067533 4.225418 4.291777 5.279672 5.966126 5.346043 4.899176 5.701415 6.197402 1.542946 0.000000 3.848581 4.655962 4.608100 6.122600 4.569110 5.911865 6.584003 6.758365 6.580252 6.657792 6.756954 7.623923 1.838762 2.213037 0.000000 2.660137 3.448511 3.340595 4.739841 3.625470 4.443521 4.948493 5.275622 5.487969 5.220881 4.863483 6.041435 1.545713 2.637734 2.223872 0.000000 2.168989 2.569250 3.357179 4.074206 2.365698 4.552691 4.871443 4.680649 4.435180 5.509824 5.208788 5.856766 1.093783 2.303211 2.300942 2.313346 0.000000 4.064707 5.119444 4.464951 6.454536 5.265817 5.775125 6.734689 7.270541 6.767146 6.348925 7.058124 7.691784 2.331079 1.539916 1.512737 3.058010 2.984539 0.000000 2.756889 4.070630 2.543221 5.061842 4.668129 3.744854 4.944545 6.010423 5.408456 4.168606 5.314143 5.824803 2.184798 1.103069 2.995958 2.803856 3.110591 2.246491 0.000000 2.840634 3.862196 3.090418 4.953742 4.224412 4.317231 5.281193 5.914174 5.000817 4.916694 5.895020 6.085101 2.196660 1.099432 3.002694 3.559067 2.537430 2.227263 1.774403 0.000000 4.031942 4.825810 4.687115 6.205926 4.821354 5.865719 6.470378 6.729683 6.883738 6.569314 6.394906 7.557666 2.324255 3.017079 1.518575 1.537813 3.006036 2.600974 3.369243 4.023204 0.000000 4.477854 5.058222 5.411741 6.574133 4.740476 6.709552 7.239431 7.122950 6.964785 7.528026 7.440526 8.268145 2.531332 3.043445 1.096344 3.031128 2.532020 2.253699 3.968709 3.586009 2.256347 0.000000 2.816854 3.186182 3.692501 4.429654 3.187158 4.620087 4.780510 4.750752 5.284500 5.493808 4.553176 5.877832 2.192934 3.560503 2.976816 1.098658 2.534314 4.036565 3.772329 4.346747 2.218309 3.517243 0.000000 2.704244 3.670210 2.927837 4.713508 4.128481 3.890489 4.570772 5.315637 5.514259 4.512450 4.404543 5.632714 2.199939 2.840698 3.036438 1.102060 3.118693 3.469472 2.559335 3.783419 2.244030 3.984788 1.776273 0.000000 4.740790 5.698106 5.185431 7.032331 5.750166 6.489910 7.434703 7.863796 7.201009 7.063980 7.865129 8.341136 3.081348 2.216443 2.187287 4.038750 3.448068 1.098703 3.036499 2.421745 3.520891 2.465098 4.938371 4.528733 0.000000 4.753481 5.910910 4.931167 7.178277 6.155264 6.177022 7.263948 8.010919 7.554639 6.609671 7.507664 8.215708 3.129512 2.241900 2.207234 3.452999 3.948074 1.101834 2.481657 3.019201 2.790339 3.019574 4.509525 3.624974 1.781208 0.000000 4.688136 5.634610 5.081241 6.927076 5.767815 6.212555 6.985580 7.507425 7.620330 6.766087 6.867805 8.051601 3.094513 3.361823 2.204007 2.238187 3.942988 2.766525 3.456651 4.437631 1.101995 3.029257 3.031697 2.476635 3.731400 2.501649 0.000000 4.738851 5.310537 5.536963 6.705640 5.121037 6.662254 7.084216 7.080062 7.433646 7.424037 6.912256 8.184210 3.106801 4.019966 2.196707 2.219046 3.520649 3.513671 4.444722 4.960554 1.098857 2.472206 2.416270 3.015564 4.292659 3.726045 1.779312 0.000000 C12H16 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.478;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7605,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4908;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4205,1.7902;-3.2113,-2.0342,1.047; 2.2235287 0.5027136 0.4772351 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -466.157407174005 -466.157407174 1 0.5526 4.605538129758e+02 -2.423580664783e+03 8.235866138473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5526 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+01 6.63D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 6.00D-01 1.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-02 1.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-04 1.06D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-06 1.05D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-08 1.03D-05. 48 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.01D-10 8.13D-07. 9 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.60D-13 7.46D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.91D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 648 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.224 14.896 120.538 10.833 13.787 105.467 199.717 16.705 143.576 13.552 21.952 125.884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.23623 -0.06772 -0.36808 0.02822 0.00481 0.01858 -0.04242 -0.00086 -0.00307 -0.00738 0.00348 0.00006 0.01383 0.07450 0.17531 0.07645 0.01834 -0.02277 -0.00040 -0.00023 -0.02401 -0.00421 -0.00036 -0.00027 0.00032 0.00289 0.00283 0.00039 132.78150 -38.06473 -206.89525 15.85992 10.74369 10.44127 -23.84390 -1.92568 -6.85714 -16.49945 7.78689 0.14264 7.77326 41.87439 98.54172 42.97324 40.98661 -12.80059 -0.90222 -0.51903 -13.49721 -9.40028 -0.79476 -0.59690 0.72478 6.45295 6.31991 0.88123 47.37974 -13.58244 -73.82537 5.65922 3.83361 3.72570 -8.50810 -0.68713 -2.44680 -5.88741 2.77856 0.05090 2.77369 14.94182 35.16214 15.33392 14.62504 -4.56757 -0.32193 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