Gaussian 16 GINC-N7363 ZW519 B-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 33 33 186 (5D, 7F) def2SVP 57 57 57 57 57 57 57 57 57 57 C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] C1[X(C9H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.1845,.0347;.7585,-1.2896,-.0643;.3869,1.1288,-.0703;2.247,-1.0368,-.2537;.3728,-2.3133,-.1157;1.6921,1.4365,-.0022;2.6963,.3223,.2972;2.8316,-1.8455,.2121;2.4588,-1.0902,-1.3409;2.0815,2.4594,-.0881;2.8169,.2483,1.3969;3.6931,.571,-.1;-1.7381,-.5443,.3441;-2.3767,.4948,-.588;-3.4601,.069,.2267;-1.8331,-1.6042,.0979;-1.6648,-.3337,1.4143;-2.365,.1665,-1.6324;-1.8256,1.446,-.4223;-4.1938,-.6584,-.1311;-3.6868,.5769,1.1648; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672020.1.houk_pod_xgold.q/Gau-21460.inp" -scrdir="/work/9672020.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 B-TS-cyclohexatriene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 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 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 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 (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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 1.3366 1.3695 1.8144 1.5216 1.0951 1.3427 1.5337 1.1013 1.109 1.5296 1.0979 1.1088 1.1015 1.535 1.8317 1.0923 1.0932 1.4208 1.0949 1.1117 1.0934 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 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 13 13 13 14 14 14 14 14 15 15 15 15 15 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 129.4258 112.7633 117.8099 114.6622 125.4426 119.6093 118.7536 112.9018 110.156 107.5095 110.0745 109.8121 106.1331 118.7665 123.6619 117.4606 112.5082 109.206 109.6132 108.3089 111.0444 105.9231 99.4279 146.1075 103.7645 93.6711 118.936 119.4686 103.218 93.5136 114.4173 111.8238 106.4046 117.7258 123.2965 113.1693 115.4115 107.2295 121.5666 120.8043 116.8589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 13 2 2 2 2 3 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 16 16 17 17 1 1 16 16 17 17 18 18 19 19 1 1 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 14 14 14 14 2 2 2 2 3 3 13 13 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 15 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 14 15 16 17 14 15 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 18 19 18 19 20 21 20 21 20 21 20 21 20 21 3.3151 -170.4838 -177.0508 9.1503 -14.9221 165.4594 -138.6902 -157.5114 -15.622 100.6219 40.9903 22.169 164.0584 -79.6976 25.0786 148.582 -96.1928 -160.7308 -37.2274 77.9978 -4.6584 179.2758 -40.6379 79.656 -164.7148 -164.1864 -43.8924 71.7367 79.3192 -160.3869 -44.7577 31.5311 -89.279 154.8123 -152.1588 87.0311 -28.8777 79.0196 -45.0158 -32.5354 -156.5708 178.713 54.6776 136.8775 -90.9767 -5.1145 127.0313 -121.2089 10.9369 7.3662 -162.2652 158.6465 -10.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 195 A 186 A 309 195 413.0212825283 21 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 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11479 0.00024 0.00244 0.00254 0.00467 0.00794 0.01266 0.01416 0.01618 0.01878 0.01895 0.02207 0.02516 0.03191 0.03329 0.03617 0.03932 0.04232 0.04430 0.04928 0.05297 0.05755 0.06532 0.06691 0.07437 0.07766 0.07854 0.09440 0.09993 0.10215 0.10490 0.10887 0.11127 0.11369 0.12458 0.17102 0.20038 0.25414 0.26755 0.27394 0.29779 0.32432 0.32524 0.33606 0.34068 0.34173 0.35122 0.35243 0.35550 0.35640 0.36588 0.36645 0.36722 0.36903 0.42305 0.57447 0.59454 6.938893904e-18 0.00000000e+00 Linear search 1 2 0.00000515 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 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 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 2.52571 2.57081 3.75732 2.88165 2.07166 2.51642 2.90628 2.08057 2.09430 2.89502 2.06917 2.09351 2.08064 2.82903 3.42001 2.06172 2.06161 2.75492 2.06996 2.07346 2.06329 2.06226 2.17188 2.01322 2.09795 2.02478 2.17164 2.08296 2.19984 1.98525 1.92562 1.87377 1.91253 1.91249 1.84885 2.01052 2.18878 2.08086 1.97383 1.91300 1.91230 1.88095 1.92889 1.85053 1.81335 2.70722 1.62038 1.59921 2.09438 2.08678 1.76742 1.74356 2.04136 1.98800 1.97261 2.06061 2.08131 1.95506 2.00152 1.96347 2.10343 2.10238 2.04456 -0.01414 -3.06115 -3.13778 0.09839 -0.20565 2.91717 -2.67941 -2.73183 -0.55240 1.49138 0.47931 0.42690 2.60633 -1.63308 0.45410 2.61138 -1.66480 -2.77698 -0.61970 1.38731 -0.06534 -3.12234 -0.68239 1.41674 -2.84265 -2.84677 -0.74764 1.27616 1.41479 -2.76926 -0.74546 0.49903 -1.61830 2.65015 -2.72155 1.44430 -0.57044 1.16887 -1.08847 -0.60512 -2.86246 2.91455 0.65721 1.99815 -1.89037 -0.15436 2.24031 -2.25343 0.14123 0.17809 -2.68338 2.65238 -0.20910 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.52571 2.57081 3.75732 2.88165 2.07166 2.51642 2.90628 2.08057 2.09430 2.89502 2.06917 2.09351 2.08064 2.82903 3.42002 2.06172 2.06161 2.75492 2.06996 2.07346 2.06329 2.06226 2.17188 2.01322 2.09795 2.02478 2.17163 2.08296 2.19984 1.98525 1.92562 1.87377 1.91253 1.91249 1.84885 2.01052 2.18878 2.08086 1.97383 1.91300 1.91230 1.88095 1.92889 1.85053 1.81335 2.70722 1.62038 1.59921 2.09438 2.08678 1.76742 1.74356 2.04136 1.98800 1.97261 2.06061 2.08131 1.95506 2.00152 1.96347 2.10343 2.10238 2.04456 -0.01414 -3.06115 -3.13778 0.09839 -0.20565 2.91717 -2.67942 -2.73184 -0.55241 1.49137 0.47930 0.42689 2.60632 -1.63309 0.45410 2.61138 -1.66480 -2.77698 -0.61970 1.38731 -0.06534 -3.12234 -0.68239 1.41674 -2.84265 -2.84677 -0.74764 1.27616 1.41479 -2.76926 -0.74546 0.49903 -1.61830 2.65015 -2.72155 1.44430 -0.57044 1.16887 -1.08847 -0.60512 -2.86246 2.91455 0.65721 1.99815 -1.89037 -0.15436 2.24031 -2.25343 0.14123 0.17809 -2.68338 2.65238 -0.20910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.010247e-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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 1.3365 1.3604 1.9883 1.5249 1.0963 1.3316 1.5379 1.101 1.1083 1.532 1.095 1.1078 1.101 1.4971 1.8098 1.091 1.091 1.4578 1.0954 1.0972 1.0918 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 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 13 13 13 14 14 14 14 14 15 15 15 15 15 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 124.4394 115.349 120.2037 116.0116 124.4255 119.3449 126.0418 113.7465 110.3299 107.3588 109.5798 109.5779 105.9313 115.1942 125.4078 119.2246 113.0923 109.6071 109.5665 107.7705 110.5171 106.0275 103.897 155.1122 92.8408 91.628 119.9992 119.5639 101.2659 99.8986 116.9614 113.904 113.0222 118.0645 119.2501 112.0165 114.6787 112.4984 120.5176 120.4578 117.1449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 13 2 13 2 2 2 2 3 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 16 16 17 17 1 1 16 16 17 17 18 18 19 1 1 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 14 14 14 2 2 2 2 3 3 13 13 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 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 14 15 16 17 14 15 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 18 19 18 19 20 21 20 21 20 21 20 21 20 -0.8102 -175.3913 -179.7815 5.6374 -11.7827 167.1416 -153.519 -156.5223 -31.6502 85.4496 27.4627 24.4593 149.3314 -93.5688 26.018 149.6211 -95.3862 -159.1091 -35.5059 79.4868 -3.7436 -178.8967 -39.0982 81.1733 -162.8717 -163.1081 -42.8366 73.1184 81.0617 -158.6668 -42.7118 28.5924 -92.7216 151.8422 -155.9336 82.7524 -32.6838 66.9715 -62.3647 -34.6706 -164.0067 166.9917 37.6555 114.4856 -108.3101 -8.8442 128.3601 -129.1122 8.0921 10.2039 -153.7466 151.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0117552911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.1845,.0347;.7585,-1.2896,-.0643;.3868,1.1288,-.0703;2.247,-1.0367,-.2537;.3728,-2.3133,-.1157;1.6921,1.4365,-.0022;2.6963,.3223,.2972;2.8316,-1.8455,.2121;2.4588,-1.0902,-1.3409;2.0815,2.4594,-.0881;2.8169,.2483,1.3969;3.6931,.571,-.1;-1.7381,-.5443,.3441;-2.3767,.4948,-.588;-3.4601,.069,.2267;-1.8331,-1.6042,.0979;-1.6648,-.3337,1.4143;-2.365,.1665,-1.6324;-1.8256,1.446,-.4223;-4.1938,-.6584,-.1311;-3.6868,.5769,1.1648; 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4.2281142 0.8451947 0.7323267 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 0.2571 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6287 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452611. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 2.42D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 2.00D+01 8.15D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 7.82D-01 1.42D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.75D-02 1.77D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.90D-04 1.64D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 2.04D-06 1.52D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.99D-08 1.26D-05. 32 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 1.49D-10 9.41D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 1.04D-12 8.21D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 7.53D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.506 -47.115 116.970 -9.681 1.644 66.629 183.965 -21.641 130.141 -5.999 1.340 79.430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 1 1 1 1 -0.06672 0.04922 0.28190 -0.01790 -0.00383 0.00755 0.01642 0.00072 0.00190 0.00252 -0.00201 0.00016 -0.07546 -0.00570 -0.09275 -0.00201 -0.00643 -0.00037 -0.00161 0.00288 0.00439 -37.50337 27.66657 158.45362 -10.05982 -8.56536 4.24304 9.23162 1.60620 4.25702 5.62873 -4.50247 0.35079 -42.41817 -3.20181 -52.13590 -4.48857 -14.36639 -0.83577 -3.59859 6.42796 9.80532 -13.38214 9.87212 56.54019 -3.58960 -3.05633 1.51402 3.29407 0.57313 1.51901 2.00847 -1.60659 0.12517 -15.13586 -1.14249 -18.60338 -1.60163 -5.12628 -0.29822 -1.28407 2.29366 3.49878 -12.50978 9.22858 52.85444 -3.35560 -2.85710 1.41532 3.07934 0.53577 1.41999 1.87754 -1.50186 0.11701 -14.14918 -1.06801 -17.39066 -1.49723 -4.79211 -0.27878 -1.20036 2.14414 3.27070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.153298 -0.037721 0.098548 -0.007921 -0.004531 0.086148 0.004466 0.000293 0.000353 0.009262 -0.000290 0.001919 0.105593 -0.033756 -0.069064 -0.001625 -0.002963 0.002052 0.016921 -0.004539 0.012241 0.132615 -0.034732 -0.006626 0.003126 0.005442 0.019272 0.011637 -0.000095 0.000395 -0.004853 -0.001384 -0.000889 -0.059471 0.037525 -0.032573 0.001424 0.003518 0.003854 -0.012431 -0.010066 0.001412 0.020682 0.072453 -0.091922 0.004795 -0.000911 -0.105420 -0.016104 -0.000199 -0.000748 -0.004409 0.001674 -0.001030 -0.046122 -0.003769 0.101637 0.000201 -0.000555 -0.005906 -0.004490 0.014605 -0.013653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.090901 0.013987 0.264138 0.003432 -0.005686 -0.005851 0.023786 0.000259 0.000418 -0.002605 0.001051 -0.000524 -0.007165 -0.026424 -0.222270 -0.005329 -0.003264 -0.001961 -0.001947 0.010360 -0.013760 0.005557 -0.011560 0.055875 0.002037 0.000253 0.022850 0.005782 -0.000073 -0.000141 0.001120 0.000999 -0.001277 -0.026596 -0.027195 -0.125488 0.000644 -0.003977 0.002896 0.005276 -0.014320 0.002055 -0.009588 -0.014146 0.040028 0.000428 -0.000794 0.019183 0.005519 -0.000325 -0.000355 -0.000540 0.000648 0.000953 -0.013782 -0.021173 -0.114271 -0.003078 -0.004132 -0.001770 -0.004083 0.006030 0.014826 0.9592 -0.2801 -0.0399 0.0537 0.0418 0.9977 0.2777 0.9591 -0.0551 -0.1801 0.0206 0.1595 -24.164 2.762 21.402 -8.622 0.985 7.637 -8.06 0.921 7.139 1 C 13 0.7403 -0.6722 -0.0077 0.6619 0.7269 0.183 -0.1174 -0.1406 0.9831 -0.0503 -0.0256 0.0759 -6.75 -3.43 10.179 -2.408 -1.224 3.632 -2.251 -1.144 3.395 2 C 13 -0.6375 0.7696 0.0366 -0.1016 -0.1311 0.9862 0.7637 0.6249 0.1618 -0.2235 -0.103 0.3265 -29.995 -13.822 43.817 -10.703 -4.932 15.635 -10.005 -4.61 14.616 3 C 13 0.9559 -0.2627 -0.1316 0.1575 0.836 -0.5256 0.2481 0.4817 0.8405 -0.0091 0.0035 0.0056 -1.227 0.47 0.757 -0.438 0.168 0.27 -0.409 0.157 0.253 4 C 13 0.9104 0.4134 0.0158 -0.0521 0.0768 0.9957 -0.4104 0.9073 -0.0915 -0.0071 -0.001 0.0081 -3.793 -0.526 4.319 -1.353 -0.188 1.541 -1.265 -0.175 1.441 5 H 1 -0.1182 -0.1497 0.9816 0.0349 0.9873 0.1548 0.9924 -0.0526 0.1114 -0.1111 0.0221 0.089 -14.908 2.962 11.946 -5.32 1.057 4.263 -4.973 0.988 3.985 6 C 13 -0.4038 0.1577 0.9012 0.6479 -0.6462 0.4034 0.6459 0.7467 0.1587 -0.0177 -0.0157 0.0334 -2.379 -2.101 4.48 -0.849 -0.75 1.599 -0.794 -0.701 1.494 7 C 13 -0.1583 0.6833 0.7127 0.598 -0.508 0.6199 0.7857 0.5243 -0.3282 -5.0E-4 -0.0 5.0E-4 -0.264 -0.002 0.265 -0.094 -0.001 0.095 -0.088 -0.001 0.088 8 H 1 0.0195 0.2682 0.9632 0.7612 -0.6286 0.1596 0.6483 0.73 -0.2164 -8.0E-4 -0.0 9.0E-4 -0.453 -0.012 0.465 -0.162 -0.004 0.166 -0.151 -0.004 0.155 9 H 1 0.1393 0.9312 0.337 -0.1378 -0.3187 0.9378 0.9806 -0.1771 0.0839 -0.0054 -0.0044 0.0098 -2.902 -2.342 5.244 -1.035 -0.836 1.871 -0.968 -0.781 1.749 10 H 1 -0.5138 0.8578 -0.0116 0.7427 0.438 -0.5065 0.4294 0.2688 0.8622 -0.002 -4.0E-4 0.0024 -1.079 -0.188 1.267 -0.385 -0.067 0.452 -0.36 -0.063 0.423 11 H 1 0.1789 -0.5839 0.7919 0.4088 0.7762 0.4799 0.8949 -0.2379 -0.3776 -0.002 -6.0E-4 0.0026 -1.078 -0.307 1.385 -0.385 -0.11 0.494 -0.36 -0.103 0.462 12 H 1 0.1208 0.8028 0.5839 0.1161 -0.5956 0.7948 0.9859 -0.0282 -0.1652 -0.0706 -0.0397 0.1103 -9.47 -5.325 14.795 -3.379 -1.9 5.279 -3.159 -1.776 4.935 13 C 13 0.8042 0.3223 0.4994 -0.5553 0.1081 0.8246 -0.2117 0.9405 -0.2659 -0.0612 0.0118 0.0495 -8.217 1.579 6.637 -2.932 0.564 2.368 -2.741 0.527 2.214 14 C 13 0.6868 0.6318 0.3593 -0.1465 -0.3639 0.9199 0.7119 -0.6844 -0.1574 -0.3392 0.1668 0.1724 -45.515 22.386 23.129 -16.241 7.988 8.253 -15.182 7.467 7.715 15 C 13 0.7384 0.631 0.2377 -0.4367 0.1788 0.8817 -0.5138 0.7549 -0.4076 -0.006 -7.0E-4 0.0067 -3.186 -0.396 3.582 -1.137 -0.141 1.278 -1.063 -0.132 1.195 16 H 1 0.7022 0.4038 0.5865 0.7042 -0.2718 -0.656 -0.1054 0.8736 -0.4752 -0.0082 0.002 0.0062 -4.355 1.068 3.287 -1.554 0.381 1.173 -1.453 0.356 1.096 17 H 1 -0.2836 0.1046 0.9532 0.7617 0.6284 0.1577 -0.5825 0.7708 -0.2578 -0.007 0.001 0.0059 -3.714 0.551 3.163 -1.325 0.197 1.129 -1.239 0.184 1.055 18 H 1 -0.0092 0.9194 0.3933 -0.2563 -0.3823 0.8878 0.9665 -0.0927 0.2392 -0.0142 -0.0043 0.0184 -7.554 -2.27 9.824 -2.695 -0.81 3.506 -2.52 -0.757 3.277 19 H 1 -0.6475 0.6752 -0.3534 0.6026 0.7375 0.305 -0.4665 0.0155 0.8844 -0.0232 9.0E-4 0.0223 -12.356 0.476 11.879 -4.409 0.17 4.239 -4.121 0.159 3.962 20 H 1 1.27726314e+00 -8.79909384e-01 -1.54786491e-01 2.69505721e+02 -4.71153374e+01 1.16969887e+02 -9.68054231e+00 1.64425420e+00 6.66288941e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 1 6 6 1 1 1 1 1 6 6 6 1 1 1 1 1 1 -0.013871986 -0.010938199 0.001735117 0.005465826 0.003554610 -0.000696217 0.010535647 0.000772599 0.000864925 -0.000179039 -0.001568567 -0.000808096 -0.000397276 0.000380702 0.000769823 -0.000514730 0.003644538 -0.000422379 -0.000947255 -0.000545581 0.000002718 0.000354052 0.000174916 -0.000088926 0.000308279 -0.000025899 0.000071074 -0.000197752 -0.000210629 0.000112284 -0.000223861 0.000248371 -0.000134201 -0.000342217 0.000388230 -0.000038884 0.013679256 0.003940670 -0.004291304 0.005135722 -0.002191106 0.001897674 -0.013155208 0.001285623 0.002540856 -0.000315960 0.000034978 -0.000060924 -0.001214629 0.000128899 0.000042268 -0.000028207 0.000351508 -0.000103782 -0.003263703 -0.000314118 -0.000786770 -0.000346271 0.000706332 -0.000301575 -0.000480690 0.000182123 -0.000303682 0.013871986 0.003865456 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3282 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452625. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 2.15D+02 8.55D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.63D+01 6.75D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.81D-01 1.31D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-02 2.00D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.43D-04 1.45D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.58D-06 1.45D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.44D-08 1.04D-05. 32 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 1.08D-10 9.68D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 7.52D-13 7.50D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 5.83D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5178 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.92D+02 7.00D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.39D+01 6.26D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.01D-01 1.36D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.08D-02 2.13D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.29D-04 1.18D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.29D-06 1.23D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.21D-08 9.61D-06. 35 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.84D-11 7.81D-07. 7 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.75D-13 6.24D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.29D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5657 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.96D+02 7.44D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.38D+01 6.66D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.08D-01 1.37D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.08D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.33D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.22D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.24D-08 9.98D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.97D-11 8.76D-07. 7 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.65D-13 6.55D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.15D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5707 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.95D+02 7.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.37D+01 6.63D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.07D-01 1.39D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.09D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.38D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.19D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.23D-08 9.89D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.86D-11 8.96D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.63D-13 6.72D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.21D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 485 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5714 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.95D+02 7.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.37D+01 6.64D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.07D-01 1.40D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.10D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.40D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.18D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.23D-08 9.82D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.86D-11 8.95D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.68D-13 6.84D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.24D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5717 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.95D+02 7.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.37D+01 6.64D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.07D-01 1.41D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.11D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.40D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.18D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.23D-08 9.84D-06. 32 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.87D-11 8.93D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.69D-13 6.89D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.28D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5717 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.95D+02 7.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.37D+01 6.64D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.07D-01 1.41D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.11D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.40D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.18D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.23D-08 9.84D-06. 32 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.87D-11 8.93D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.70D-13 6.90D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.28D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -349.459670185922 -349.498425431362 -0.038755245440 -349.549030862973 -0.050605431612 -349.556867870387 -0.007837007413 -349.558609095266 -0.001741224880 -349.559800087251 -0.001190991985 -349.560061677832 -0.000261590581 -349.560159730712 -0.000098052880 -349.560229441091 -0.000069710379 -349.560255159150 -0.000025718059 -349.560264263819 -0.000009104669 -349.560266878198 -0.000002614379 -349.560267538979 -0.000000660781 -349.560267795318 -0.000000256339 -349.560267889315 -0.000000093997 -349.560267946828 -0.000000057513 -349.560267988321 -0.000000041493 -349.560268009543 -0.000000021223 -349.560268013729 -0.000000004186 -349.560268014544 -0.000000000815 -349.560268014685 -0.000000000141 -349.560268014710 -0.000000000024 -349.560268014712 -0.000000000002 -349.560268015 23 0.5717 3.453809772403e+02 -1.617570350438e+03 5.176143268988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144294 LenY= 3221105828 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. 0.5717 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.95D+02 7.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.37D+01 6.64D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.07D-01 1.41D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.11D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.40D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.18D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.23D-08 9.84D-06. 32 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.87D-11 8.93D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.70D-13 6.90D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.28D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.25D-15 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.293 -19.562 105.449 -3.141 -0.575 65.511 166.201 -16.856 123.605 -2.948 0.079 77.422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.25358 -0.07281 -0.38673 0.03302 0.00573 0.01578 -0.04121 -0.00095 -0.00332 -0.00718 0.00355 0.00008 0.09423 0.00875 0.12822 0.00735 0.00880 0.00056 0.00091 -0.00446 -0.00480 142.53449 -40.92787 -217.37975 18.56068 12.81566 8.87261 -23.16148 -2.11891 -7.42695 -16.05294 7.92908 0.17566 52.96696 4.91898 72.07152 16.42375 19.66219 1.24821 2.03458 -9.97512 -10.71971 50.85985 -14.60408 -77.56650 6.62291 4.57294 3.16597 -8.26459 -0.75608 -2.65012 -5.72809 2.82929 0.06268 18.89993 1.75522 25.71691 5.86040 7.01596 0.44539 0.72599 -3.55937 -3.82506 47.54439 -13.65207 -72.51008 6.19118 4.27484 2.95959 -7.72584 -0.70679 -2.47736 -5.35468 2.64486 0.05859 17.66788 1.64080 24.04047 5.47837 6.55860 0.41636 0.67866 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0.000270 -0.000047 -0.002048 -0.001946 0.002567 0.035587 0.020525 0.140757 0.000528 0.001685 -0.005387 0.002544 0.024491 -0.014343 0.008831 0.019281 -0.079778 -0.000573 -0.000134 -0.028852 -0.012226 0.001203 0.000799 0.001033 -0.001249 -0.001715 0.003194 0.024429 0.129932 0.005288 0.004200 0.005504 -0.000529 -0.018396 -0.007026 0.1389 0.9901 -0.0189 0.0678 0.0096 0.9977 0.988 -0.1399 -0.0658 -0.3169 -0.0707 0.3877 -42.53 -9.49 52.02 -15.176 -3.386 18.562 -14.186 -3.166 17.352 1 C 13 -0.0121 -0.0919 0.9957 0.5672 0.8194 0.0826 0.8235 -0.5658 -0.0422 -0.1428 0.0641 0.0786 -19.16 8.607 10.552 -6.837 3.071 3.765 -6.391 2.871 3.52 2 C 13 0.7248 0.6721 0.1516 -0.1071 -0.1075 0.9884 -0.6806 0.7326 0.006 -0.6058 0.1872 0.4186 -81.294 25.124 56.17 -29.008 8.965 20.043 -27.117 8.38 18.736 3 C 13 0.2227 0.586 0.7791 0.0481 0.7916 -0.6091 0.9737 -0.1731 -0.1481 -0.0156 -0.0121 0.0277 -2.095 -1.627 3.722 -0.748 -0.58 1.328 -0.699 -0.543 1.242 4 C 13 -0.4961 0.8682 0.0081 0.0098 -0.0037 0.9999 0.8682 0.4961 -0.0067 -0.0129 -0.0 0.013 -6.894 -0.017 6.91 -2.46 -0.006 2.466 -2.3 -0.006 2.305 5 H 1 0.9928 -0.0609 0.1031 0.047 0.9902 0.1316 -0.1101 -0.1258 0.9859 -0.1364 -0.0503 0.1866 -18.3 -6.746 25.046 -6.53 -2.407 8.937 -6.104 -2.25 8.355 6 C 13 0.6492 0.7373 0.1868 -0.6344 0.6603 -0.4019 -0.4197 0.1424 0.8964 -0.0636 0.0295 0.0341 -8.53 3.956 4.574 -3.044 1.412 1.632 -2.845 1.32 1.526 7 C 13 0.2014 0.756 -0.6228 0.9717 -0.2344 0.0297 0.1235 0.6111 0.7818 -0.0011 -2.0E-4 0.0014 -0.609 -0.132 0.741 -0.217 -0.047 0.264 -0.203 -0.044 0.247 8 H 1 0.3411 0.9226 -0.1804 0.9357 -0.3149 0.1588 -0.0897 0.223 0.9707 -0.0021 0.0 0.0021 -1.125 0.016 1.109 -0.401 0.006 0.396 -0.375 0.005 0.37 9 H 1 0.9851 -0.1435 0.0952 -0.1249 -0.215 0.9686 0.1185 0.966 0.2297 -0.0163 0.0065 0.0098 -8.687 3.476 5.211 -3.1 1.24 1.86 -2.898 1.159 1.738 10 H 1 0.4159 0.2615 0.871 0.7445 0.4522 -0.4912 -0.5223 0.8527 -0.0066 -0.0047 7.0E-4 0.004 -2.508 0.374 2.134 -0.895 0.133 0.762 -0.837 0.125 0.712 11 H 1 0.9063 -0.1628 -0.3901 0.3604 0.7798 0.5119 0.2209 -0.6045 0.7654 -0.0049 0.001 0.0039 -2.605 0.528 2.077 -0.93 0.189 0.741 -0.869 0.176 0.693 12 H 1 0.9739 -0.1729 -0.1469 0.0482 -0.4751 0.8786 0.2217 0.8628 0.4544 -0.1627 0.0697 0.0929 -21.83 9.358 12.472 -7.789 3.339 4.45 -7.282 3.121 4.16 13 C 13 -0.5661 0.7395 -0.3644 -0.506 0.0372 0.8617 0.6508 0.6722 0.3531 -0.0362 -0.0295 0.0658 -4.863 -3.965 8.827 -1.735 -1.415 3.15 -1.622 -1.322 2.944 14 C 13 0.7083 -0.6835 -0.1767 -0.0806 -0.327 0.9416 0.7013 0.6526 0.2867 -0.2354 -0.231 0.4664 -31.589 -30.992 62.581 -11.272 -11.059 22.33 -10.537 -10.338 20.875 15 C 13 0.1192 -0.5948 0.795 -0.5738 0.6122 0.5441 0.8103 0.521 0.2683 -0.0083 9.0E-4 0.0074 -4.448 0.498 3.95 -1.587 0.178 1.409 -1.484 0.166 1.318 16 H 1 0.1172 -0.6023 0.7896 -0.5853 0.6004 0.5449 0.8023 0.526 0.2822 -0.0071 -0.0013 0.0085 -3.796 -0.717 4.513 -1.355 -0.256 1.61 -1.266 -0.239 1.505 17 H 1 0.7647 -0.4727 0.438 0.5918 0.784 -0.1872 -0.2549 0.4023 0.8793 -0.0096 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 1-A -349.560268 0.57174 0. 0.135645 9.397E-9 2.704E-7 0.1783071 0.1878043 -349.3724637 -349.3715195 -349.4175144 C01 [X(C9H12)] -0.465138 -0.4624272 0.1258123 -0.5971279 -0.6116771 0.0944196 -0.6313862 -0.4375495 0.0668365 0.004781 0.0085741 -0.0500008 0.4002075 0.2649603 -0.0979227 0.0551546 0.2712575 -0.0575331 -0.1225623 0.0728425 -0.1742898 0.7672243 0.6339452 -0.1398972 0.044992 -0.1104768 0.0070207 0.1171249 0.0064325 -0.1371574 0.0094405 -0.0921637 0.0124898 -0.0677022 -0.102954 0.0196836 -0.07675 -0.0877602 0.1832176 -0.0369155 -0.1199986 0.0187983 0.0304273 -0.0749558 0.0127267 0.0857378 0.032158 0.1009791 0.0710389 -0.0321212 0.0349844 0.4684372 0.2359613 -0.1127184 0.0416574 -0.0015767 -0.1664527 -0.0417252 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0.0128624 0.0163719 0.0416331 -0.0283735 0.0426924 0.0639941 0.055275 -0.000204 -0.0073945 0.0206518 -0.0578376 -0.0311174 -0.1100311 0.0074676 0.0268847 -0.0186635 -0.0087619 -0.0802337 -0.0294492 0.0422119 -0.1002876 -0.0575355 0.0153469 0.0643645 0.0642575 -0.0580617 -0.0680666 -0.078881 0.0432794 -0.0912643 -0.0527498 0.0291486 0.0859221 0.1099327 -0.0584889 -0.0238231 -0.0494605 -0.0082657 195.2958675|18.9280305|105.1154685|-6.0608772|-3.2646046|65.8415885 -0.000000007 -0.000000020 -0.000000031 -0.000000093 -0.000000078 -0.000000390 0.000000078 0.000000010 0.000000272 -0.000000095 -0.000000140 -0.000000427 -0.000000168 -0.000000076 -0.000000642 0.000000112 -0.000000107 0.000000287 0.000000050 -0.000000284 -0.000000086 -0.000000116 -0.000000337 -0.000000677 -0.000000180 0.000000137 -0.000000500 0.000000178 -0.000000089 0.000000540 0.000000123 -0.000000599 -0.000000078 0.000000029 -0.000000238 -0.000000100 -0.000000014 0.000000058 0.000000009 0.000000036 0.000000320 0.000000368 0.000000020 0.000000245 0.000000256 -0.000000124 0.000000188 -0.000000260 0.000000066 -0.000000238 0.000000027 -0.000000042 0.000000604 0.000000351 0.000000133 0.000000179 0.000000627 -0.000000091 0.000000452 0.000000098 0.000000102 0.000000014 0.000000355 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0801,-.1931,.0138;.8353,-1.295,.0576;.562,1.0621,-.1935;2.3304,-1.0903,-.1621;.4407,-2.3134,.1525;1.8431,1.4243,-.1644;2.826,.3143,.2212;2.9056,-1.8484,.3915;2.5355,-1.2764,-1.2352;2.2184,2.4417,-.316;2.9829,.367,1.3166;3.8112,.4951,-.236;-1.8647,-.4817,.3094;-2.5114,.659,-.413;-3.6232,-.0736,.1806;-1.8421,-1.473,-.1458;-1.7394,-.4315,1.3919;-2.3913,.6206,-1.5011;-2.235,1.6385,-.003;-4.2105,-.7717,-.4193;-4.0491,.2441,1.1338; Gaussian 16 GINC-N7363 ZW519 B-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 57 C1[X(C9H12)] 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0801,-.1931,.0138;.8353,-1.295,.0576;.562,1.0621,-.1935;2.3304,-1.0903,-.1621;.4407,-2.3134,.1525;1.8431,1.4243,-.1644;2.826,.3143,.2212;2.9056,-1.8484,.3915;2.5355,-1.2764,-1.2352;2.2184,2.4417,-.316;2.9829,.367,1.3166;3.8112,.4951,-.236;-1.8647,-.4817,.3094;-2.5114,.659,-.413;-3.6232,-.0736,.1806;-1.8421,-1.473,-.1458;-1.7394,-.4315,1.3919;-2.3913,.6206,-1.5011;-2.235,1.6385,-.003;-4.2105,-.7717,-.4193;-4.0491,.2441,1.1338; B-TS-cyclohexatriene-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 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 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 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 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/9672020.1.houk_pod_xgold.q/Gau-21461.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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 1.3365 1.3604 1.9883 1.5249 1.0963 1.3316 1.5379 1.101 1.1083 1.532 1.095 1.1078 1.101 1.4971 1.8098 1.091 1.091 1.4578 1.0954 1.0972 1.0918 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 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 13 13 13 14 14 14 14 14 15 15 15 15 15 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 124.4394 115.349 120.2037 116.0116 124.4255 119.3449 126.0418 113.7465 110.3299 107.3588 109.5798 109.5779 105.9313 115.1942 125.4078 119.2246 113.0923 109.6071 109.5665 107.7705 110.5171 106.0275 103.897 155.1122 92.8408 91.628 119.9992 119.5639 101.2659 99.8986 116.9614 113.904 113.0222 118.0645 119.2501 112.0165 114.6787 112.4984 120.5176 120.4578 117.1449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 13 2 2 2 2 3 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 16 16 17 17 1 1 16 16 17 17 18 18 19 19 1 1 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 14 14 14 14 2 2 2 2 3 3 13 13 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 15 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 14 15 16 17 14 15 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 18 19 18 19 20 21 20 21 20 21 20 21 20 21 -0.8102 -175.3913 -179.7815 5.6374 -11.7827 167.1416 -153.519 -156.5223 -31.6502 85.4496 27.4627 24.4593 149.3314 -93.5688 26.018 149.6211 -95.3862 -159.1091 -35.5059 79.4868 -3.7436 -178.8967 -39.0982 81.1733 -162.8717 -163.1081 -42.8366 73.1184 81.0617 -158.6668 -42.7118 28.5924 -92.7216 151.8422 -155.9336 82.7524 -32.6838 66.9715 -62.3647 -34.6706 -164.0067 166.9917 37.6555 114.4856 -108.3101 -8.8442 128.3601 -129.1122 8.0921 10.2039 -153.7466 151.97 -11.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11479 0.00024 0.00244 0.00254 0.00467 0.00794 0.01266 0.01416 0.01618 0.01878 0.01895 0.02207 0.02516 0.03191 0.03329 0.03617 0.03932 0.04232 0.04430 0.04928 0.05297 0.05755 0.06532 0.06691 0.07437 0.07766 0.07854 0.09440 0.09993 0.10215 0.10490 0.10887 0.11127 0.11369 0.12458 0.17102 0.20038 0.25414 0.26755 0.27394 0.29779 0.32432 0.32524 0.33606 0.34068 0.34173 0.35122 0.35243 0.35550 0.35640 0.36588 0.36645 0.36722 0.36903 0.42305 0.57447 0.59454 R3 R15 D43 D40 R2 1 0.61182 -0.59130 -0.18401 0.18238 -0.16417 A1 A2 A23 D53 D50 Angle between quadratic step and forces= 85.05 degrees. 1 2 0.00000444 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 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 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 2.52571 2.57081 3.75732 2.88165 2.07166 2.51642 2.90628 2.08057 2.09430 2.89502 2.06917 2.09351 2.08064 2.82903 3.42001 2.06172 2.06161 2.75492 2.06996 2.07346 2.06329 2.06226 2.17188 2.01322 2.09795 2.02478 2.17164 2.08296 2.19984 1.98525 1.92562 1.87377 1.91253 1.91249 1.84885 2.01052 2.18878 2.08086 1.97383 1.91300 1.91230 1.88095 1.92889 1.85053 1.81335 2.70722 1.62038 1.59921 2.09438 2.08678 1.76742 1.74356 2.04136 1.98800 1.97261 2.06061 2.08131 1.95506 2.00152 1.96347 2.10343 2.10238 2.04456 -0.01414 -3.06115 -3.13778 0.09839 -0.20565 2.91717 -2.67941 -2.73183 -0.55240 1.49138 0.47931 0.42690 2.60633 -1.63308 0.45410 2.61138 -1.66480 -2.77698 -0.61970 1.38731 -0.06534 -3.12234 -0.68239 1.41674 -2.84265 -2.84677 -0.74764 1.27616 1.41479 -2.76926 -0.74546 0.49903 -1.61830 2.65015 -2.72155 1.44430 -0.57044 1.16887 -1.08847 -0.60512 -2.86246 2.91455 0.65721 1.99815 -1.89037 -0.15436 2.24031 -2.25343 0.14123 0.17809 -2.68338 2.65238 -0.20910 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.52571 2.57081 3.75732 2.88165 2.07166 2.51642 2.90628 2.08057 2.09430 2.89502 2.06917 2.09351 2.08064 2.82903 3.42002 2.06172 2.06161 2.75492 2.06996 2.07346 2.06329 2.06226 2.17188 2.01322 2.09795 2.02478 2.17164 2.08296 2.19984 1.98525 1.92562 1.87377 1.91253 1.91249 1.84885 2.01052 2.18878 2.08086 1.97383 1.91300 1.91230 1.88095 1.92889 1.85053 1.81335 2.70722 1.62038 1.59921 2.09438 2.08678 1.76742 1.74356 2.04136 1.98800 1.97261 2.06061 2.08131 1.95506 2.00152 1.96347 2.10343 2.10238 2.04456 -0.01414 -3.06116 -3.13778 0.09839 -0.20565 2.91717 -2.67942 -2.73184 -0.55241 1.49137 0.47931 0.42689 2.60632 -1.63309 0.45410 2.61138 -1.66480 -2.77698 -0.61970 1.38731 -0.06534 -3.12234 -0.68239 1.41674 -2.84265 -2.84677 -0.74764 1.27616 1.41479 -2.76926 -0.74546 0.49903 -1.61830 2.65015 -2.72156 1.44430 -0.57044 1.16887 -1.08847 -0.60512 -2.86246 2.91455 0.65721 1.99815 -1.89037 -0.15436 2.24031 -2.25343 0.14123 0.17809 -2.68338 2.65238 -0.20910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.920653e-14 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 1.3365 1.3604 1.9883 1.5249 1.0963 1.3316 1.5379 1.101 1.1083 1.532 1.095 1.1078 1.101 1.4971 1.8098 1.091 1.091 1.4578 1.0954 1.0972 1.0918 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 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 13 13 13 14 14 14 14 14 15 15 15 15 15 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 124.4394 115.349 120.2037 116.0116 124.4255 119.3449 126.0418 113.7465 110.3299 107.3588 109.5798 109.5779 105.9313 115.1942 125.4078 119.2246 113.0923 109.6071 109.5665 107.7705 110.5171 106.0275 103.897 155.1122 92.8408 91.628 119.9992 119.5639 101.2659 99.8986 116.9614 113.904 113.0222 118.0645 119.2501 112.0165 114.6787 112.4984 120.5176 120.4578 117.1449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 13 2 13 2 2 2 2 3 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 16 16 17 17 1 1 16 16 17 17 18 18 19 1 1 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 14 14 14 2 2 2 2 3 3 13 13 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 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 14 15 16 17 14 15 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 18 19 18 19 20 21 20 21 20 21 20 21 20 -0.8102 -175.3913 -179.7815 5.6374 -11.7827 167.1416 -153.519 -156.5223 -31.6502 85.4496 27.4627 24.4593 149.3314 -93.5688 26.018 149.6211 -95.3862 -159.1091 -35.5059 79.4868 -3.7436 -178.8967 -39.0982 81.1733 -162.8717 -163.1081 -42.8366 73.1184 81.0617 -158.6668 -42.7118 28.5924 -92.7216 151.8422 -155.9336 82.7524 -32.6838 66.9715 -62.3647 -34.6706 -164.0067 166.9917 37.6555 114.4856 -108.3101 -8.8442 128.3601 -129.1122 8.0921 10.2039 -153.7466 151.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 195 A 186 A 186 309 195 33 33 405.0262930007 21 21 21 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 -0.0115147163 0.000000 1.336549 0.000000 1.360416 2.386141 0.000000 2.428853 1.524903 2.785819 0.000000 2.155197 1.096278 3.395351 2.272808 0.000000 2.399113 2.908502 1.331632 2.561325 4.004652 0.000000 2.800049 2.565026 2.420133 1.537936 3.549471 1.531980 0.000000 3.296386 2.168893 3.782316 1.100990 2.519757 3.485449 2.170786 0.000000 2.960093 2.135883 3.232401 1.108257 2.718222 2.986621 2.176177 1.763591 0.000000 3.409240 4.001900 2.159114 3.537081 5.098060 1.094956 2.276811 4.402009 3.843159 0.000000 3.230650 2.993267 2.936727 2.176239 3.873282 2.147146 1.107835 2.402029 3.068015 2.748507 0.000000 3.802166 3.485161 3.298506 2.170644 4.404361 2.177521 1.101029 2.589561 2.400857 2.516422 1.764401 0.000000 1.988287 2.831098 2.919855 4.265153 2.948693 4.195907 4.758649 4.962987 4.730644 5.060581 5.023421 5.785115 0.000000 2.761211 3.903831 3.107501 5.154171 4.227273 4.428243 5.386014 6.023172 5.467421 5.055516 5.767513 6.327145 1.497058 0.000000 3.709054 4.624430 4.352732 6.049476 4.640356 5.678370 6.461042 6.769080 6.432771 6.379508 6.717582 7.467740 1.809794 1.457839 0.000000 2.314870 2.691003 3.494115 4.189996 2.450812 4.687793 5.012009 4.792771 4.515336 5.642802 5.367024 5.986716 1.091016 2.250505 2.288484 0.000000 2.294934 3.025726 3.168759 4.405853 3.135327 4.324398 4.771753 4.958271 5.088184 5.180389 4.789920 5.858094 1.090955 2.245665 2.268117 1.860052 0.000000 3.010779 4.063193 3.259847 5.197468 4.400300 4.512519 5.502753 6.142888 5.286027 5.096047 6.073343 6.331355 2.184029 1.095378 2.197203 2.553710 3.146649 0.000000 2.952069 4.246826 2.862110 5.321059 4.775013 4.086909 5.236183 6.224139 5.724697 4.536032 5.530309 6.157695 2.174832 1.097225 2.211872 3.139439 2.544875 1.817927 0.000000 4.351082 5.095209 5.117700 6.553638 4.933286 6.444667 7.148574 7.242644 6.813805 7.187992 7.487004 8.123123 2.473371 2.221259 1.091844 2.485121 3.082664 2.533433 3.144081 0.000000 4.300697 5.233001 4.867554 6.645077 5.259470 6.147850 6.935760 7.300529 7.161019 6.797974 7.035438 7.982644 2.444956 2.220166 1.091300 3.075167 2.420305 3.135704 2.554896 1.862878 0.000000 C9H12 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0609,-.1886,-.0025;-.8185,-1.2885,.0492;-.5413,1.0812,.0835;-2.3148,-1.0617,.2358;-.4257,-2.312,.0524;-1.8212,1.4414,.0097;-2.8036,.3021,-.2802;-2.8873,-1.8668,-.2503;-2.5296,-1.1474,1.3197;-2.1951,2.4691,.0632;-2.9509,.2536,-1.3771;-3.7921,.5263,.1497;1.8858,-.5068,-.253;2.5291,.6947,.3664;3.6441,-.0917,-.147;1.8566,-1.4517,.2918;1.7698,-.5568,-1.3366;2.3995,.7574,1.4523;2.2587,1.6325,-.1349;4.2244,-.7323,.5201;4.0789,.1358,-1.1218; 4.2281142 0.8451947 0.7323267 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -349.560268014716 -349.560268015 1 0.5717 3.453809773316e+02 -1.617570351960e+03 5.176143283297e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144294 LenY= 3221105828 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. 0.5717 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6308 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452632. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.53D-14 1.52D-09 XBig12= 1.95D+02 7.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.53D-14 1.52D-09 XBig12= 1.37D+01 6.64D-01. 63 vectors produced by pass 2 Test12= 1.53D-14 1.52D-09 XBig12= 5.07D-01 1.41D-01. 63 vectors produced by pass 3 Test12= 1.53D-14 1.52D-09 XBig12= 1.07D-02 2.11D-02. 63 vectors produced by pass 4 Test12= 1.53D-14 1.52D-09 XBig12= 1.30D-04 1.40D-03. 63 vectors produced by pass 5 Test12= 1.53D-14 1.52D-09 XBig12= 1.25D-06 1.18D-04. 63 vectors produced by pass 6 Test12= 1.53D-14 1.52D-09 XBig12= 1.23D-08 9.84D-06. 32 vectors produced by pass 7 Test12= 1.53D-14 1.52D-09 XBig12= 8.87D-11 8.93D-07. 8 vectors produced by pass 8 Test12= 1.53D-14 1.52D-09 XBig12= 5.70D-13 6.90D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.52D-09 XBig12= 4.28D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.293 -19.562 105.449 -3.141 -0.575 65.511 166.201 -16.856 123.605 -2.948 0.079 77.422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.25358 -0.07281 -0.38673 0.03302 0.00573 0.01578 -0.04121 -0.00095 -0.00332 -0.00718 0.00355 0.00008 0.09423 0.00875 0.12822 0.00735 0.00880 0.00056 0.00091 -0.00446 -0.00480 142.53442 -40.92789 -217.37976 18.56067 12.81566 8.87266 -23.16149 -2.11892 -7.42694 -16.05295 7.92909 0.17566 52.96690 4.91899 72.07155 16.42378 19.66221 1.24820 2.03457 -9.97513 -10.71971 50.85982 -14.60409 -77.56650 6.62291 4.57295 3.16599 -8.26460 -0.75608 -2.65012 -5.72809 2.82930 0.06268 18.89991 1.75522 25.71692 5.86041 7.01597 0.44539 0.72599 -3.55937 -3.82506 47.54436 -13.65207 -72.51008 6.19117 4.27484 2.95960 -7.72584 -0.70679 -2.47736 -5.35469 2.64486 0.05859 17.66786 1.64080 24.04048 5.47838 6.55861 0.41635 0.67866 -3.32734 -3.57571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.371953 0.073940 -0.122225 0.025494 0.006583 -0.132267 -0.008923 -0.000259 -0.000202 -0.015560 0.000667 -0.003692 -0.149573 0.008680 0.109801 0.005050 0.004887 -0.005055 -0.011495 -0.002141 -0.009337 -0.303125 0.067034 -0.046788 -0.012126 -0.006552 -0.046841 -0.021011 -0.000147 -0.001688 0.009080 0.002731 0.001895 0.080062 0.009867 0.063988 -0.000590 -0.000725 -0.000707 0.011179 0.005237 -0.014735 -0.068828 -0.140974 0.169013 -0.013368 -0.000031 0.179108 0.029934 0.000406 0.001890 0.006479 -0.003397 0.001797 0.069511 -0.018547 -0.173788 -0.004459 -0.004162 0.005762 0.000317 -0.003096 0.024072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.097218 -0.006985 -0.501666 -0.007175 0.011144 0.008485 -0.044815 -0.000013 -0.000714 0.003595 -0.002057 0.000479 0.043577 0.044499 0.321329 0.003389 0.004544 0.002333 -0.002181 -0.005025 0.018173 -0.029134 0.001999 -0.088064 -0.006352 -0.000024 -0.034543 -0.013012 0.000270 -0.000047 -0.002048 -0.001946 0.002567 0.035587 0.020525 0.140757 0.000528 0.001685 -0.005387 0.002544 0.024491 -0.014343 0.008831 0.019281 -0.079778 -0.000573 -0.000134 -0.028852 -0.012226 0.001203 0.000799 0.001033 -0.001249 -0.001715 0.003194 0.024429 0.129932 0.005288 0.004200 0.005504 -0.000529 -0.018396 -0.007026 0.1389 0.9901 -0.0189 0.0678 0.0096 0.9977 0.988 -0.1399 -0.0658 -0.3169 -0.0707 0.3877 -42.53 -9.49 52.02 -15.176 -3.386 18.562 -14.186 -3.166 17.352 1 C 13 -0.0121 -0.0919 0.9957 0.5672 0.8194 0.0826 0.8235 -0.5658 -0.0422 -0.1428 0.0641 0.0786 -19.159 8.607 10.552 -6.837 3.071 3.765 -6.391 2.871 3.52 2 C 13 0.7248 0.6721 0.1516 -0.1071 -0.1075 0.9884 -0.6806 0.7326 0.006 -0.6058 0.1872 0.4186 -81.294 25.124 56.17 -29.008 8.965 20.043 -27.117 8.38 18.736 3 C 13 0.2227 0.586 0.7791 0.0481 0.7916 -0.6091 0.9737 -0.1731 -0.1481 -0.0156 -0.0121 0.0277 -2.095 -1.627 3.722 -0.748 -0.58 1.328 -0.699 -0.543 1.242 4 C 13 -0.4961 0.8682 0.0081 0.0098 -0.0037 0.9999 0.8682 0.4961 -0.0067 -0.0129 -0.0 0.013 -6.894 -0.017 6.91 -2.46 -0.006 2.466 -2.3 -0.006 2.305 5 H 1 0.9928 -0.0609 0.1031 0.047 0.9902 0.1316 -0.1101 -0.1258 0.9859 -0.1364 -0.0503 0.1866 -18.3 -6.746 25.046 -6.53 -2.407 8.937 -6.104 -2.25 8.355 6 C 13 0.6492 0.7373 0.1868 -0.6344 0.6603 -0.4019 -0.4197 0.1424 0.8964 -0.0636 0.0295 0.0341 -8.53 3.956 4.574 -3.044 1.412 1.632 -2.845 1.32 1.526 7 C 13 0.2014 0.756 -0.6228 0.9717 -0.2344 0.0297 0.1235 0.6111 0.7818 -0.0011 -2.0E-4 0.0014 -0.609 -0.132 0.741 -0.217 -0.047 0.264 -0.203 -0.044 0.247 8 H 1 0.3411 0.9226 -0.1804 0.9357 -0.3149 0.1588 -0.0897 0.223 0.9707 -0.0021 0.0 0.0021 -1.125 0.016 1.109 -0.401 0.006 0.396 -0.375 0.005 0.37 9 H 1 0.9851 -0.1435 0.0952 -0.1249 -0.215 0.9686 0.1185 0.966 0.2297 -0.0163 0.0065 0.0098 -8.687 3.476 5.211 -3.1 1.24 1.86 -2.898 1.159 1.738 10 H 1 0.4159 0.2615 0.871 0.7445 0.4522 -0.4912 -0.5223 0.8527 -0.0066 -0.0047 7.0E-4 0.004 -2.508 0.374 2.134 -0.895 0.133 0.762 -0.837 0.125 0.712 11 H 1 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