Gaussian 16 GINC-N7003 ZW519 B-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 34 34 196 (5D, 7F) def2SVP 63 63 63 63 63 63 63 63 C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] C1[X(C9H14)] 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;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0377,-.1539,-.0333;-.7793,-1.4026,.1221;-.3374,1.054,-.1659;-2.2362,-1.0382,-.2304;-.4245,-2.2235,-.5258;-.7105,-1.7779,1.16;-1.7736,1.4709,-.1874;-2.6595,.3189,.3393;-2.3363,-1.0106,-1.3293;-2.9108,-1.8318,.1293;-1.9546,2.3876,.3981;-2.0559,1.7248,-1.2249;-2.5836,.2854,1.4404;-3.7189,.5129,.1023;1.783,-.6026,-.0436;2.4448,.7168,.3038;3.6062,.0173,-.139;1.8668,-1.4167,.6836;1.8092,-.9426,-1.0836;2.3707,.9248,1.3769;1.9382,1.5065,-.2912;4.3169,-.4214,.5665;3.8795,-.0018,-1.1954; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544745.1.houk_pod_xgold.q/Gau-7996.inp" -scrdir="/work/9544745.1.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-cyclohexyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 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 1 0 0 1 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 -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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 1.5003 1.2717 1.802 1.5426 1.1042 1.1059 1.4956 1.5315 1.1038 1.1019 1.5458 1.1026 1.1048 1.1042 1.1027 1.5164 1.0948 1.0945 1.4262 1.0956 1.111 1.0934 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|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 129.8449 108.7086 121.4363 107.1001 112.5181 110.2312 110.1833 110.6926 106.1624 123.3321 112.6669 108.604 109.4806 108.8496 110.3395 106.7057 109.7387 112.4432 108.8364 110.1551 110.1657 105.4091 112.0394 108.9699 109.963 108.8422 110.26 106.6007 101.8166 104.8076 96.0819 117.4818 118.5201 113.47 81.812 111.1 107.2629 116.8881 123.6223 111.024 121.7226 120.8656 117.0522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 15 15 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 23 12.9593 134.1789 -107.5306 -165.8706 -44.651 73.6395 0.2058 178.9068 -160.2297 -37.3443 78.9159 20.8232 143.7086 -100.0312 -41.3772 79.2876 -164.5578 -164.0603 -43.3955 72.7591 78.8186 -160.5166 -44.362 14.9137 137.8891 -105.7094 59.662 -60.8414 -177.3467 -60.8619 178.6347 62.1293 -177.6375 61.8591 -54.6463 -43.4069 77.1707 -166.2301 -167.7228 -47.1452 69.454 76.4079 -163.0146 -46.4154 -166.4033 77.8609 -43.6452 79.8217 -35.914 -157.4201 -62.7007 -178.4364 60.0574 -100.7673 86.3209 8.7948 -164.117 153.9034 -19.0084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 205 A 196 A 323 205 433.4035735322 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.30326 0.00080 0.00320 0.00388 0.00591 0.00668 0.00885 0.01694 0.02028 0.02495 0.02744 0.03365 0.03466 0.03847 0.03868 0.03882 0.04298 0.04482 0.04812 0.05033 0.05566 0.06165 0.06371 0.06652 0.07065 0.07292 0.08128 0.08286 0.08440 0.08773 0.09544 0.10145 0.10277 0.10691 0.10814 0.11197 0.12848 0.13441 0.17307 0.19337 0.20377 0.24632 0.25886 0.26632 0.31130 0.31783 0.32931 0.33246 0.33431 0.33543 0.33643 0.33790 0.33847 0.34053 0.34438 0.35128 0.35274 0.36290 0.36491 0.36661 0.36856 0.36925 0.73453 5.551115123e-16 0.00000000e+00 Linear search 1 2 0.00001583 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 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 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 2.82782 2.38643 3.68425 2.92019 2.08526 2.08861 2.81218 2.89884 2.08564 2.08208 2.92891 2.08244 2.08619 2.08582 2.08296 2.82225 2.06422 2.06372 2.75132 2.07134 2.07249 2.06310 2.06282 2.22880 1.91488 2.13906 1.86683 1.96544 1.91938 1.92610 1.93310 1.85406 2.22317 1.97334 1.89445 1.91245 1.89988 1.91877 1.86138 1.87258 1.97311 1.91421 1.92495 1.92919 1.85052 1.96533 1.90204 1.91842 1.89563 1.91782 1.86148 1.82679 1.65218 1.64033 2.08036 2.07938 2.02693 1.36713 1.96990 1.96559 2.06768 2.07520 1.94381 2.10707 2.10672 2.04762 0.24882 2.36765 -1.85147 -2.92469 -0.80586 1.25820 -0.02119 -3.12713 -3.04003 -0.91387 1.12224 0.07160 2.19776 -2.04932 -0.73029 1.37956 -2.87720 -2.87380 -0.76394 1.26248 1.36122 -2.81212 -0.78569 0.26158 2.38767 -1.83451 1.04153 -1.06303 -3.09721 -1.06524 3.11338 1.07921 -3.09826 1.08036 -0.95381 -0.73906 1.36918 -2.88384 -2.89499 -0.78676 1.24341 1.34747 -2.82748 -0.79732 -3.12802 1.12747 -1.09208 1.33941 -0.68828 -2.90783 -1.32705 2.92844 0.70889 -1.69467 1.67562 0.22239 -2.69051 2.67655 -0.23635 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.82782 2.38643 3.68425 2.92019 2.08526 2.08861 2.81218 2.89884 2.08564 2.08208 2.92891 2.08244 2.08619 2.08582 2.08296 2.82225 2.06422 2.06372 2.75132 2.07134 2.07249 2.06310 2.06282 2.22880 1.91488 2.13906 1.86683 1.96544 1.91938 1.92610 1.93310 1.85406 2.22317 1.97334 1.89445 1.91245 1.89988 1.91877 1.86138 1.87258 1.97311 1.91421 1.92495 1.92919 1.85052 1.96533 1.90204 1.91842 1.89563 1.91782 1.86148 1.82679 1.65218 1.64034 2.08036 2.07938 2.02693 1.36713 1.96990 1.96559 2.06768 2.07520 1.94381 2.10707 2.10672 2.04762 0.24882 2.36765 -1.85147 -2.92469 -0.80586 1.25820 -0.02119 -3.12712 -3.04005 -0.91389 1.12221 0.07157 2.19773 -2.04935 -0.73029 1.37956 -2.87720 -2.87380 -0.76395 1.26248 1.36122 -2.81212 -0.78569 0.26157 2.38767 -1.83451 1.04153 -1.06303 -3.09721 -1.06524 3.11338 1.07921 -3.09826 1.08036 -0.95381 -0.73906 1.36918 -2.88384 -2.89499 -0.78676 1.24341 1.34747 -2.82748 -0.79732 -3.12803 1.12746 -1.09208 1.33941 -0.68829 -2.90783 -1.32706 2.92843 0.70889 -1.69466 1.67562 0.22239 -2.69051 2.67655 -0.23635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000068 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.212609e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 1.4964 1.2628 1.9496 1.5453 1.1035 1.1052 1.4881 1.534 1.1037 1.1018 1.5499 1.102 1.104 1.1038 1.1023 1.4935 1.0923 1.0921 1.4559 1.0961 1.0967 1.0917 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 127.701 109.7144 122.5589 106.9614 112.6114 109.9725 110.3575 110.7584 106.2298 127.3782 113.064 108.5443 109.5752 108.8552 109.9376 106.6494 107.2911 113.0507 109.6764 110.2917 110.5342 106.0269 112.6054 108.9788 109.9171 108.6116 109.8827 106.6549 104.6671 94.6629 93.9842 119.1961 119.1398 116.1347 78.3309 112.8668 112.6202 118.4694 118.9002 111.3721 120.726 120.7062 117.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 15 15 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 14.2566 135.6565 -106.0816 -167.5723 -46.1723 72.0896 -1.2139 -179.1711 -174.1807 -52.3607 64.2994 4.1025 125.9225 -117.4174 -41.8425 79.043 -164.8512 -164.6563 -43.7708 72.3349 77.9921 -161.1223 -45.0166 14.9872 136.8032 -105.1098 59.6753 -60.9073 -177.457 -61.0337 178.3838 61.834 -177.5172 61.9003 -54.6495 -42.3451 78.448 -165.2321 -165.8709 -45.0778 71.2421 77.2041 -162.0028 -45.6828 -179.2224 64.5993 -62.5713 76.7426 -39.4357 -166.6063 -76.0345 167.7872 40.6165 -97.0972 96.0059 12.742 -154.1548 153.3548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0141859028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0377,-.1539,-.0333;-.7793,-1.4026,.1221;-.3374,1.054,-.166;-2.2362,-1.0382,-.2304;-.4245,-2.2235,-.5258;-.7105,-1.7779,1.16;-1.7736,1.4709,-.1874;-2.6595,.3189,.3393;-2.3363,-1.0106,-1.3293;-2.9108,-1.8318,.1293;-1.9545,2.3876,.3981;-2.0559,1.7248,-1.2249;-2.5836,.2854,1.4404;-3.7189,.5129,.1023;1.783,-.6026,-.0436;2.4448,.7168,.3038;3.6062,.0173,-.139;1.8668,-1.4167,.6836;1.8092,-.9426,-1.0836;2.3707,.9248,1.3769;1.9382,1.5065,-.2912;4.3169,-.4214,.5665;3.8795,-.0018,-1.1954; 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3.8328075 0.8353756 0.7150861 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 1 0.5726 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6897 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710763. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.04D+02 9.85D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.67D+01 7.30D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 7.94D-01 2.10D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.38D-02 1.16D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.29D-04 1.27D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.22D-06 1.06D-04. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.02D-08 8.83D-06. 31 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 7.02D-11 6.16D-07. 5 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 4.94D-13 5.09D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.71D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 521 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.573 -21.087 98.141 0.185 1.558 73.813 163.369 -21.460 116.896 -0.626 3.198 87.865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.11368 -0.05874 -0.38949 0.01480 0.00267 0.00222 -0.02372 -0.02072 -0.00023 -0.00124 -0.00286 -0.00097 0.00050 -0.00224 0.11264 -0.01043 0.15528 0.00307 0.00787 0.00075 0.00384 -0.00720 -0.00842 63.89833 -33.01958 -218.93196 8.31759 5.97742 4.96226 -13.33208 -11.64650 -0.51507 -2.76204 -6.38959 -2.17275 1.10774 -5.01334 63.31616 -5.86039 87.28210 6.87003 17.59574 1.67259 8.59044 -16.08513 -18.80940 22.80051 -11.78221 -78.12037 2.96792 2.13289 1.77066 -4.75722 -4.15576 -0.18379 -0.98557 -2.27996 -0.77529 0.39527 -1.78888 22.59278 -2.09113 31.14442 2.45140 6.27860 0.59682 3.06528 -5.73958 -6.71166 21.31419 -11.01415 -73.02784 2.77445 1.99385 1.65523 -4.44710 -3.88486 -0.17181 -0.92132 -2.13134 -0.72475 0.36950 -1.67227 21.12000 -1.95482 29.11417 2.29160 5.86931 0.55791 2.86546 -5.36542 -6.27414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.164605 -0.002519 -0.119712 0.007260 0.003163 0.004490 -0.069644 -0.005312 0.000989 0.000871 -0.005371 -0.006779 0.000760 -0.004609 -0.181286 0.025200 0.053643 0.004387 0.006955 -0.004131 -0.021521 0.004365 -0.025391 -0.176672 -0.033143 -0.067985 -0.006110 -0.003468 -0.000620 0.035753 -0.012987 -0.002344 -0.001577 -0.000534 0.006976 0.002297 0.001721 0.108812 0.000763 0.271384 0.001011 0.002212 0.000749 0.016234 -0.000547 -0.017098 0.012066 0.035662 0.187697 -0.001150 0.000304 -0.003870 0.033890 0.018298 0.001355 0.000706 0.005904 -0.000198 -0.003057 0.002888 0.072475 -0.025962 -0.325027 -0.005398 -0.009167 0.003382 0.005287 -0.003818 0.042489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.065621 -0.049285 -0.443358 -0.005739 0.002360 0.000289 -0.002984 -0.033111 -0.001949 -0.000830 0.009241 0.002175 -0.003044 -0.000503 0.061125 0.037801 0.487155 0.009805 0.008362 -0.000717 -0.002551 -0.002154 0.020873 -0.004850 -0.007587 -0.054623 -0.003936 -0.002281 0.001339 -0.000475 -0.012282 0.000408 0.000010 -0.006128 0.008376 -0.002468 0.000838 -0.024465 -0.009403 -0.028160 0.005727 -0.006857 0.008802 0.000317 -0.037026 0.018635 -0.023950 -0.009558 -0.037364 0.000392 0.003354 -0.002721 0.002425 -0.013176 0.001596 -0.000076 0.004457 -0.003619 -0.002981 -0.001438 -0.004539 -0.032680 -0.035056 -0.004660 -0.003713 -0.007742 -0.000194 0.024637 0.000001 0.1814 0.9762 0.119 -0.0193 -0.1175 0.9929 0.9832 -0.1824 -0.0024 -0.1918 0.015 0.1768 -25.735 2.012 23.723 -9.183 0.718 8.465 -8.584 0.671 7.913 1 C 13 0.5895 0.7997 0.1138 0.7893 -0.6003 0.1292 -0.1716 -0.0136 0.9851 -0.0708 0.0337 0.0371 -9.506 4.525 4.981 -3.392 1.615 1.777 -3.171 1.509 1.661 2 C 13 0.7252 0.6827 0.089 -0.02 -0.1083 0.9939 -0.6882 0.7226 0.0649 -0.5438 0.1929 0.3509 -72.973 25.881 47.092 -26.039 9.235 16.804 -24.341 8.633 15.708 3 C 13 0.374 0.9146 0.1538 0.2352 -0.254 0.9382 0.8971 -0.3147 -0.3101 -0.0084 -0.0022 0.0106 -1.126 -0.301 1.427 -0.402 -0.107 0.509 -0.376 -0.1 0.476 4 C 13 -0.3155 0.8046 -0.5031 0.2943 0.587 0.7542 0.9021 0.0899 -0.422 -0.0065 0.002 0.0045 -3.463 1.08 2.383 -1.236 0.385 0.85 -1.155 0.36 0.795 5 H 1 -0.129 0.4824 0.8664 0.1048 0.8754 -0.4718 0.9861 -0.0299 0.1635 -0.0056 9.0E-4 0.0047 -2.979 0.47 2.509 -1.063 0.168 0.895 -0.994 0.157 0.837 6 H 1 0.9996 0.0282 0.0039 0.0126 -0.5608 0.8279 -0.0255 0.8275 0.5609 -0.0697 0.0322 0.0375 -9.357 4.326 5.031 -3.339 1.544 1.795 -3.121 1.443 1.678 7 C 13 0.6426 0.7191 0.2643 0.0869 -0.4111 0.9074 0.7612 -0.5602 -0.3267 -0.0474 0.0231 0.0243 -6.363 3.099 3.264 -2.27 1.106 1.165 -2.122 1.034 1.089 8 C 13 0.3842 0.8721 -0.3029 0.7263 -0.083 0.6823 -0.5699 0.4822 0.6654 -0.0038 0.0016 0.0022 -2.004 0.851 1.153 -0.715 0.304 0.412 -0.669 0.284 0.385 9 H 1 0.2932 0.9557 0.0273 -0.0798 -0.004 0.9968 0.9527 -0.2944 0.0751 -0.0018 7.0E-4 0.0011 -0.978 0.376 0.602 -0.349 0.134 0.215 -0.326 0.126 0.201 10 H 1 0.7472 -0.5725 0.3376 0.579 0.8101 0.0924 -0.3263 0.1264 0.9368 -0.0152 0.0066 0.0086 -8.121 3.511 4.61 -2.898 1.253 1.645 -2.709 1.171 1.538 11 H 1 0.8015 -0.188 -0.5677 0.5807 0.4715 0.6637 -0.1429 0.8616 -0.4871 -0.0132 0.0046 0.0087 -7.055 2.433 4.621 -2.517 0.868 1.649 -2.353 0.812 1.542 12 H 1 0.4629 0.4357 0.7719 0.7049 0.3471 -0.6186 -0.5374 0.8305 -0.1464 -0.0062 0.0014 0.0048 -3.318 0.762 2.557 -1.184 0.272 0.912 -1.107 0.254 0.853 13 H 1 0.9935 0.0554 -0.099 0.0091 0.831 0.5562 0.1131 -0.5535 0.8251 -0.0047 8.0E-4 0.004 -2.519 0.402 2.117 -0.899 0.143 0.755 -0.84 0.134 0.706 14 H 1 0.9771 -0.1949 0.0859 -0.0459 0.2007 0.9786 0.208 0.9601 -0.1872 -0.1956 0.0727 0.1229 -26.252 9.755 16.497 -9.367 3.481 5.887 -8.757 3.254 5.503 15 C 13 -0.2219 0.6317 0.7428 0.6534 -0.4692 0.5941 0.7238 0.6171 -0.3086 -0.0509 -0.0105 0.0614 -6.836 -1.408 8.245 -2.439 -0.503 2.942 -2.28 -0.47 2.75 16 C 13 0.7806 -0.625 0.006 0.0237 0.0392 0.9989 0.6246 0.7796 -0.0454 -0.3367 -0.3271 0.6637 -45.176 -43.89 89.066 -16.12 -15.661 31.781 -15.069 -14.64 29.709 17 C 13 -0.5088 0.5501 0.6623 0.3601 -0.5627 0.7441 0.782 0.617 0.0882 -0.0137 9.0E-4 0.0128 -7.293 0.479 6.814 -2.602 0.171 2.431 -2.433 0.16 2.273 18 H 1 0.3203 0.0597 0.9454 -0.5487 0.8252 0.1338 0.7722 0.5616 -0.2971 -0.0117 -0.0039 0.0157 -6.256 -2.107 8.363 -2.232 -0.752 2.984 -2.087 -0.703 2.79 19 H 1 0.7117 -0.3488 -0.6098 0.571 0.7929 0.2129 0.4092 -0.4997 0.7635 -0.0113 -0.0018 0.0132 -6.04 -0.985 7.025 -2.155 -0.351 2.507 -2.015 -0.329 2.343 20 H 1 0.9977 0.067 -0.0113 0.0099 0.0201 0.9997 -0.0672 0.9975 -0.0193 -0.0217 0.0053 0.0164 -11.576 2.821 8.755 -4.131 1.006 3.124 -3.861 0.941 2.92 21 H 1 0.5471 -0.3908 0.7402 0.552 0.8332 0.032 -0.6293 0.3911 0.6716 -0.0442 -0.001 0.0452 -23.579 -0.549 24.128 -8.414 -0.196 8.61 -7.865 -0.183 8.048 22 H 1 -2.88210628e-01 5.58995794e-01 7.33062742e-02 2.01572523e+02 -2.10866857e+01 9.81412066e+01 1.85383687e-01 1.55834973e+00 7.38132359e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 0.037344680 -0.031128744 0.003692610 -0.010942775 0.006336277 -0.001384596 -0.019682430 0.007890610 0.000410283 -0.000723356 -0.003565212 0.000512134 0.001055025 0.001493544 -0.000012917 0.000598186 0.000966788 -0.000249153 0.000084957 0.005965141 -0.002311446 0.001927889 -0.001216439 0.000796887 -0.000128996 -0.000047333 0.000022422 -0.000938249 0.000503601 -0.000352297 0.000008744 -0.000274382 0.000365253 -0.000595812 0.000006208 0.000080627 0.000070989 0.000153916 -0.000136084 0.000787949 0.000727624 -0.000235354 -0.047180634 0.013254685 0.004293265 -0.009862904 -0.007634083 -0.001875903 0.035456780 0.004826005 -0.004655478 0.001159786 0.000048308 -0.000176309 0.003333574 0.000053160 0.000151890 0.000369496 0.000527716 -0.000022611 0.006730913 -0.000298430 0.000995407 0.000389663 0.000985962 -0.000175388 0.000736526 0.000425078 0.000266759 0.047180634 0.010071899 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2264 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6904 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710770. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.17D+02 9.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 2.07D+01 8.70D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 9.88D-01 2.59D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.86D-02 1.82D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.69D-04 1.57D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.56D-06 1.24D-04. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.36D-08 1.08D-05. 30 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 9.56D-11 7.90D-07. 5 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 6.82D-13 7.11D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 4.88D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.06D-15 Solved reduced A of dimension 520 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3635 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710777. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.04D+02 8.41D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.72D+01 5.50D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 8.15D-01 2.36D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.55D-02 1.69D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.42D-04 1.24D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.33D-06 8.89D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.16D-08 1.06D-05. 30 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 7.56D-11 6.80D-07. 6 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 4.94D-13 6.14D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.50D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 522 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3985 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710777. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.03D+02 8.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.68D+01 5.47D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 8.29D-01 2.37D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.60D-02 1.71D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.47D-04 1.54D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.39D-06 9.26D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.21D-08 1.17D-05. 31 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 8.03D-11 6.39D-07. 6 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 5.28D-13 5.90D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.70D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4014 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6904 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710770. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.03D+02 8.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.67D+01 5.45D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-01 2.37D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.62D-02 1.72D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.48D-04 1.55D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.42D-06 9.12D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.24D-08 1.15D-05. 31 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 8.26D-11 6.64D-07. 6 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 5.45D-13 5.95D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.77D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4015 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6904 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710770. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.03D+02 8.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.67D+01 5.45D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-01 2.37D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.62D-02 1.72D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.48D-04 1.55D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.42D-06 9.11D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.24D-08 1.15D-05. 31 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-11 6.69D-07. 6 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 5.46D-13 5.94D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.77D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -350.705550581545 -350.747971819651 -0.042421238106 -350.802173859675 -0.054202040023 -350.808093149494 -0.005919289819 -350.809516977566 -0.001423828072 -350.810536503067 -0.001019525501 -350.810991969292 -0.000455466225 -350.811229036455 -0.000237067163 -350.811392326032 -0.000163289577 -350.811459024489 -0.000066698457 -350.811481868075 -0.000022843586 -350.811494632781 -0.000012764706 -350.811497736237 -0.000003103456 -350.811498359456 -0.000000623219 -350.811498406482 -0.000000047026 -350.811498410913 -0.000000004431 -350.811498411664 -0.000000000751 -350.811498411774 -0.000000000110 -350.811498411785 -0.000000000011 -350.811498411784 0.000000000002 -350.811498412 20 0.4015 3.465107143352e+02 -1.665948014605e+03 5.407170093091e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136032 LenY= 3221093566 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. 0.4015 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6904 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710770. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.03D+02 8.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.67D+01 5.45D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-01 2.37D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.62D-02 1.72D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.48D-04 1.55D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.42D-06 9.11D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.24D-08 1.15D-05. 31 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-11 6.69D-07. 6 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 5.46D-13 5.94D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.77D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.082 -17.540 97.721 -1.422 1.245 73.442 166.546 -22.426 117.420 -2.084 2.459 86.959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 -0.17631 0.04965 0.30156 -0.01618 -0.00265 -0.00202 0.01166 0.02063 0.00027 0.00054 0.00266 0.00120 -0.00046 0.00200 -0.07631 -0.00356 -0.11896 -0.00633 -0.00681 -0.00091 -0.00101 0.00511 0.00520 -99.10505 27.90794 169.50452 -9.09308 -5.91954 -4.51963 6.55217 11.59454 0.60850 1.20869 5.95007 2.67902 -1.01769 4.46031 -42.89607 -2.00115 -66.86643 -14.14926 -15.22091 -2.03426 -2.26552 11.41520 11.62832 -35.36315 9.95825 60.48343 -3.24464 -2.11224 -1.61272 2.33798 4.13722 0.21713 0.43129 2.12313 0.95594 -0.36314 1.59155 -15.30639 -0.71406 -23.85960 -5.04881 -5.43120 -0.72587 -0.80839 4.07323 4.14927 -33.05789 9.30909 56.54062 -3.03312 -1.97455 -1.50759 2.18557 3.86752 0.20297 0.40317 1.98473 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to standard orientation. 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2.185 6 0.657 1.779 1.800 7 0.690 1.681 1.439 8 0.704 1.639 1.321 9 0.760 1.485 0.988 10 0.832 1.305 0.723 11 0.842 1.281 0.693 12 0.972 1.004 0.428 0.723715e-77 -77.140432 -177.622410 0.167343e+17 16.223608 37.356237 0.237903e-90 -90.623600 -208.668551 1 0.499224e+01 0.698295 1.607884 2 0.272633e+01 0.435578 1.002955 3 0.162068e+01 0.209697 0.482846 4 0.113706e+01 0.055784 0.128447 5 0.102780e+01 0.011910 0.027423 6 0.815694e+00 -0.088473 -0.203716 7 0.643948e+00 -0.191149 -0.440138 8 0.591958e+00 -0.227709 -0.524320 9 0.455474e+00 -0.341536 -0.786416 10 0.353363e+00 -0.451779 -1.040259 11 0.342133e+00 -0.465805 -1.072556 12 0.240284e+00 -0.619276 -1.425936 0.550098e+03 2.740440 6.310096 1 0.551721e+01 0.741720 1.707873 2 0.327180e+01 0.514786 1.185339 3 0.219605e+01 0.341643 0.786663 4 0.174214e+01 0.241083 0.555113 5 0.164297e+01 0.215629 0.496505 6 0.145674e+01 0.163383 0.376203 7 0.131527e+01 0.119016 0.274044 8 0.127486e+01 0.105464 0.242839 9 0.117636e+01 0.070539 0.162421 10 0.111226e+01 0.046207 0.106396 11 0.110585e+01 0.043696 0.100615 12 0.105474e+01 0.023145 0.053294 0.100000e+01 0.000000 0.000000 0.530369e+08 7.724578 17.786499 0.573574e+06 5.758589 13.259642 o ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5354 1.2348 0.1236 1.3515 -52.2884 -57.4691 -55.6154 -1.2069 -0.1449 0.0294 2.8359 -2.3448 -0.4911 -1.2069 -0.1449 0.0294 -4.0373 2.9403 0.4587 3.7639 1.3712 -0.8298 -4.6106 1.5133 0.6424 0.6650 -1746.8413 -421.1835 -116.3213 -20.2670 -2.7706 -0.0182 -2.1817 -1.1775 0.7149 -368.6525 -295.2485 -85.6085 2.1320 1.6622 -2.6639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -350.8114984 0.401456 0. 0.03844 6.492E-9 5.463E-7 0.2029796 0.2126645 -350.598834 -350.5978898 -350.64379 C01 [X(C9H14)] 0.2086211 -0.4886278 0.0215159 -0.7794349 0.7220664 0.0214952 0.4243969 -0.4764991 -0.0263139 0.0038869 -0.0045982 -0.1465013 0.3943962 -0.1563798 -0.0083949 -0.0065137 0.4386168 0.0092505 -0.017021 -0.0082159 0.1987171 0.721339 -0.6967196 0.0073061 0.424502 -0.2882298 -0.0000828 -0.0856486 0.0069782 -0.2111139 0.1399214 0.0084393 -0.0062691 -0.0073068 -0.0688958 -0.0245986 0.050475 0.0081739 0.1119967 -0.0506536 0.0846372 0.048315 -0.0473263 -0.0646446 -0.0578498 0.0260491 -0.1241903 -0.0134023 -0.0305713 -0.0215589 -0.025439 -0.0685936 -0.0237839 0.0520649 -0.0114853 0.1128202 -0.0977939 0.2378599 -0.0274545 -0.01729 -0.7080957 0.3554023 0.0144471 0.1195258 -0.0039414 0.1801437 -0.1160216 0.0745884 0.0212205 0.2599785 0.022986 -0.0125626 -0.092374 0.0087815 0.1124302 0.0165184 0.021379 -0.0010151 0.0462589 0.0301322 0.0298472 -0.0539274 -0.0162025 -0.1483474 -0.0741173 -0.1225387 0.0130914 -0.1122254 -0.0787712 0.0182506 0.0333807 0.0306853 0.052077 -0.0049232 0.0364255 0.0185464 0.0715232 -0.098323 -0.0702394 0.0550443 -0.1162539 0.0033838 -0.0395008 0.0560343 -0.0329113 0.0091085 0.0229379 0.0404924 -0.0727941 0.1006152 -0.0889936 0.051253 -0.005086 -0.0325014 -0.0286789 -0.0021537 0.0251392 0.0450635 0.0078056 -0.152354 -0.2675323 0.0566542 -0.0072883 -0.0614402 0.0387121 0.0029166 -0.0075785 -0.0015087 0.0539151 0.5826684 -0.531876 -0.0170952 -0.5581439 0.0814367 -0.0025954 -0.008392 0.0004649 0.0628457 0.6042777 -0.0925022 0.0012937 0.3958188 -0.013195 0.0013473 0.0229735 0.0028499 0.025428 -1.3549639 0.3181305 0.0095998 0.38719 -0.1410158 -0.0098283 0.0238361 -0.0201893 0.1113376 0.0740817 0.0027701 -0.0106637 -0.0796605 0.0023376 0.0276567 0.0055096 0.036121 0.0052315 0.0632552 -0.0004666 0.0103011 -0.0752974 0.0066443 -0.0291527 -0.017522 -0.0352873 0.0032421 0.0113964 0.0690924 0.0377809 -0.0555424 0.0138144 -0.0411937 0.0207716 -0.0544797 -0.0158664 -0.0052943 0.0849298 -0.0335602 -0.05632 0.0013347 0.0398871 -0.0302986 0.0532493 -0.0010896 -0.0892658 0.0595038 -0.0100231 -0.077911 0.1172977 0.0223239 -0.0324416 0.0412728 -0.0192176 -0.0846884 0.0599314 0.0135012 -0.0757211 0.1238592 -0.0092064 0.0229669 -0.0249506 -0.0260684 187.9131696|-18.0104915|97.9515884|-0.7512746|0.1930642|73.380586 0.000000005 -0.000000010 -0.000000008 -0.000000431 0.000000246 0.000000165 0.000000344 0.000000150 0.000000006 -0.000000357 0.000000705 0.000000348 -0.000000752 0.000000105 0.000000163 -0.000000423 0.000000271 0.000000172 0.000000496 0.000000595 0.000000175 0.000000169 0.000000870 0.000000341 -0.000000448 0.000000686 0.000000354 -0.000000566 0.000000925 0.000000473 0.000000854 0.000000681 0.000000165 0.000000472 0.000000642 0.000000199 0.000000266 0.000000908 0.000000341 0.000000190 0.000001207 0.000000479 -0.000000161 -0.000000604 -0.000000224 0.000000277 -0.000000817 -0.000000406 -0.000000010 -0.000001182 -0.000000476 -0.000000232 -0.000000551 -0.000000182 -0.000000445 -0.000000645 -0.000000185 0.000000577 -0.000000707 -0.000000395 0.000000373 -0.000000788 -0.000000394 0.000000009 -0.000001294 -0.000000553 -0.000000208 -0.000001391 -0.000000557 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0198,-.13,-.0363;-.8087,-1.4002,.0234;-.4608,1.0533,-.0454;-2.2768,-1.0343,-.2909;-.4422,-2.161,-.6868;-.7239,-1.8502,1.0293;-1.8841,1.4872,-.0237;-2.7335,.26,.3943;-2.3829,-.9162,-1.3831;-2.9357,-1.8673,.0021;-2.0678,2.3304,.6616;-2.1806,1.8397,-1.027;-2.6557,.1338,1.4881;-3.7969,.447,.1727;1.8863,-.5394,-.0441;2.5592,.7911,.0419;3.6995,-.112,-.0217;1.8445,-1.1737,.8442;1.8492,-1.0554,-1.0059;2.3564,1.3109,.9853;2.3409,1.4308,-.8218;4.2115,-.4289,.8889;4.194,-.3192,-.9726; Gaussian 16 GINC-N7003 ZW519 B-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 63 C1[X(C9H14)] 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0198,-.13,-.0363;-.8087,-1.4002,.0234;-.4608,1.0533,-.0454;-2.2768,-1.0343,-.2909;-.4422,-2.161,-.6868;-.7239,-1.8502,1.0293;-1.8841,1.4872,-.0237;-2.7335,.26,.3943;-2.3829,-.9162,-1.3831;-2.9357,-1.8673,.0021;-2.0678,2.3304,.6616;-2.1806,1.8397,-1.027;-2.6557,.1338,1.4881;-3.7969,.447,.1727;1.8863,-.5394,-.0441;2.5592,.7911,.0419;3.6995,-.112,-.0217;1.8445,-1.1737,.8442;1.8492,-1.0554,-1.0059;2.3564,1.3109,.9853;2.3409,1.4308,-.8218;4.2115,-.4289,.8889;4.194,-.3192,-.9726; B-TS-cyclohexyne-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 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 1 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 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/9544745.1.houk_pod_xgold.q/Gau-7997.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 1.4964 1.2628 1.9496 1.5453 1.1035 1.1052 1.4881 1.534 1.1037 1.1018 1.5499 1.102 1.104 1.1038 1.1023 1.4935 1.0923 1.0921 1.4559 1.0961 1.0967 1.0917 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 127.701 109.7144 122.5589 106.9614 112.6114 109.9725 110.3575 110.7584 106.2298 127.3782 113.064 108.5443 109.5752 108.8552 109.9376 106.6494 107.2911 113.0507 109.6764 110.2917 110.5342 106.0269 112.6054 108.9788 109.9171 108.6116 109.8827 106.6549 104.6671 94.6629 93.9842 119.1961 119.1398 116.1347 78.3309 112.8668 112.6202 118.4694 118.9002 111.3721 120.726 120.7062 117.3197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 15 15 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 23 14.2566 135.6565 -106.0816 -167.5723 -46.1723 72.0896 -1.2139 -179.1711 -174.1807 -52.3607 64.2994 4.1025 125.9225 -117.4174 -41.8425 79.043 -164.8512 -164.6563 -43.7708 72.3349 77.9921 -161.1223 -45.0166 14.9872 136.8032 -105.1098 59.6753 -60.9073 -177.457 -61.0337 178.3838 61.834 -177.5172 61.9003 -54.6495 -42.3451 78.448 -165.2321 -165.8709 -45.0778 71.2421 77.2041 -162.0028 -45.6828 -179.2224 64.5993 -62.5713 76.7426 -39.4357 -166.6063 -76.0345 167.7872 40.6165 -97.0972 96.0059 12.742 -154.1548 153.3548 -13.5421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.30326 0.00080 0.00320 0.00388 0.00591 0.00668 0.00885 0.01694 0.02028 0.02495 0.02744 0.03365 0.03466 0.03847 0.03868 0.03882 0.04298 0.04482 0.04812 0.05033 0.05566 0.06165 0.06371 0.06652 0.07065 0.07292 0.08128 0.08286 0.08440 0.08773 0.09544 0.10145 0.10277 0.10691 0.10814 0.11197 0.12848 0.13441 0.17307 0.19337 0.20377 0.24632 0.25886 0.26632 0.31130 0.31783 0.32931 0.33246 0.33431 0.33543 0.33643 0.33790 0.33847 0.34053 0.34438 0.35128 0.35274 0.36290 0.36491 0.36661 0.36856 0.36925 0.73453 A35 R3 A1 R2 D49 1 0.56320 -0.52113 -0.17885 0.17640 -0.16676 D53 A2 D59 R19 A37 Angle between quadratic step and forces= 48.32 degrees. 1 2 0.00001641 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 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 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 2.82782 2.38643 3.68425 2.92019 2.08526 2.08861 2.81218 2.89884 2.08564 2.08208 2.92891 2.08244 2.08619 2.08582 2.08296 2.82225 2.06422 2.06372 2.75132 2.07134 2.07249 2.06310 2.06282 2.22880 1.91488 2.13906 1.86683 1.96544 1.91938 1.92610 1.93310 1.85406 2.22317 1.97334 1.89445 1.91245 1.89988 1.91877 1.86138 1.87258 1.97311 1.91421 1.92495 1.92919 1.85052 1.96533 1.90204 1.91842 1.89563 1.91782 1.86148 1.82679 1.65218 1.64033 2.08036 2.07938 2.02693 1.36713 1.96990 1.96559 2.06768 2.07520 1.94381 2.10707 2.10672 2.04762 0.24882 2.36765 -1.85147 -2.92469 -0.80586 1.25820 -0.02119 -3.12713 -3.04003 -0.91387 1.12224 0.07160 2.19776 -2.04932 -0.73029 1.37956 -2.87720 -2.87380 -0.76394 1.26248 1.36122 -2.81212 -0.78569 0.26158 2.38767 -1.83451 1.04153 -1.06303 -3.09721 -1.06524 3.11338 1.07921 -3.09826 1.08036 -0.95381 -0.73906 1.36918 -2.88384 -2.89499 -0.78676 1.24341 1.34747 -2.82748 -0.79732 -3.12802 1.12747 -1.09208 1.33941 -0.68828 -2.90783 -1.32705 2.92844 0.70889 -1.69467 1.67562 0.22239 -2.69051 2.67655 -0.23635 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 2.82782 2.38643 3.68425 2.92019 2.08526 2.08861 2.81218 2.89884 2.08564 2.08208 2.92891 2.08244 2.08619 2.08582 2.08296 2.82225 2.06422 2.06372 2.75132 2.07134 2.07249 2.06310 2.06282 2.22880 1.91488 2.13906 1.86683 1.96544 1.91938 1.92610 1.93310 1.85406 2.22317 1.97334 1.89445 1.91245 1.89988 1.91877 1.86138 1.87258 1.97311 1.91421 1.92495 1.92919 1.85052 1.96533 1.90204 1.91842 1.89563 1.91782 1.86148 1.82679 1.65218 1.64034 2.08036 2.07938 2.02693 1.36713 1.96990 1.96559 2.06768 2.07520 1.94381 2.10707 2.10672 2.04762 0.24882 2.36765 -1.85147 -2.92469 -0.80586 1.25820 -0.02119 -3.12712 -3.04006 -0.91390 1.12221 0.07157 2.19773 -2.04935 -0.73029 1.37956 -2.87720 -2.87380 -0.76395 1.26248 1.36122 -2.81212 -0.78569 0.26157 2.38767 -1.83451 1.04153 -1.06303 -3.09721 -1.06524 3.11338 1.07921 -3.09826 1.08036 -0.95381 -0.73906 1.36918 -2.88384 -2.89499 -0.78676 1.24341 1.34747 -2.82748 -0.79732 -3.12803 1.12746 -1.09208 1.33941 -0.68829 -2.90783 -1.32706 2.92843 0.70889 -1.69466 1.67562 0.22239 -2.69051 2.67655 -0.23635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000070 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.390332e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 1.4964 1.2628 1.9496 1.5453 1.1035 1.1052 1.4881 1.534 1.1037 1.1018 1.5499 1.102 1.104 1.1038 1.1023 1.4935 1.0923 1.0921 1.4559 1.0961 1.0967 1.0917 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 127.701 109.7144 122.5589 106.9614 112.6114 109.9725 110.3575 110.7584 106.2298 127.3782 113.064 108.5443 109.5752 108.8552 109.9376 106.6494 107.2911 113.0507 109.6764 110.2917 110.5342 106.0269 112.6054 108.9788 109.9171 108.6116 109.8827 106.6549 104.6671 94.6629 93.9842 119.1961 119.1398 116.1347 78.3309 112.8668 112.6202 118.4694 118.9002 111.3721 120.726 120.7062 117.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 15 15 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 22 23 22 23 22 14.2566 135.6565 -106.0816 -167.5723 -46.1723 72.0896 -1.2139 -179.1711 -174.1807 -52.3607 64.2994 4.1025 125.9225 -117.4174 -41.8425 79.043 -164.8512 -164.6563 -43.7708 72.3349 77.9921 -161.1223 -45.0166 14.9872 136.8032 -105.1098 59.6753 -60.9073 -177.457 -61.0337 178.3838 61.834 -177.5172 61.9003 -54.6495 -42.3451 78.448 -165.2321 -165.8709 -45.0778 71.2421 77.2041 -162.0028 -45.6828 -179.2224 64.5993 -62.5713 76.7426 -39.4357 -166.6063 -76.0345 167.7872 40.6165 -97.0972 96.0059 12.742 -154.1548 153.3548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 205 A 196 A 196 323 205 34 34 427.9228309848 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140384356 0.000000 1.496420 0.000000 1.262843 2.478983 0.000000 2.444672 1.545301 2.777775 0.000000 2.174090 1.103471 3.277782 2.189063 0.000000 2.142590 1.105244 3.107232 2.195496 1.766621 0.000000 2.468009 3.081478 1.488142 2.565771 3.978474 3.686914 0.000000 2.775183 2.568742 2.447018 1.534001 3.504292 2.982377 1.549913 0.000000 2.831336 2.165842 3.059955 1.103671 2.408526 3.073209 2.805898 2.159987 0.000000 3.394409 2.177791 3.828464 1.101787 2.603541 2.438727 3.515486 2.172501 1.768850 0.000000 3.276401 3.988684 2.170971 3.503104 4.963218 4.406698 1.101978 2.191173 3.849735 4.336857 0.000000 3.087055 3.671774 2.130640 2.968235 4.375300 4.468301 1.103964 2.195752 2.786134 3.920511 1.762056 0.000000 3.056342 2.812391 2.830990 2.161657 3.859498 2.806867 2.170830 1.103766 3.069310 2.508127 2.419467 3.075945 0.000000 3.826656 3.516248 3.397771 2.172587 4.335333 3.931228 2.186145 1.102253 2.505705 2.475244 2.603023 2.447721 1.769364 0.000000 1.949622 2.829946 2.836511 4.199662 2.909416 3.111906 4.280631 4.708926 4.490173 5.001722 4.936485 4.813088 4.840517 5.772299 0.000000 2.739704 4.018080 3.032657 5.179735 4.272538 4.327937 4.498040 5.330988 5.419470 6.104324 4.915593 4.970700 5.451522 6.366813 1.493471 0.000000 3.719336 4.688800 4.320452 6.052957 4.668407 4.867509 5.808086 6.457123 6.284560 6.863437 6.300288 6.276496 6.536657 7.519715 1.862961 1.455936 0.000000 2.310948 2.786482 3.326511 4.277034 2.923643 2.662495 4.662258 4.818320 4.785266 4.903122 5.255349 5.365027 4.730336 5.907938 1.092338 2.239470 2.306074 0.000000 2.299895 2.870993 3.271898 4.187484 2.564099 3.375592 4.622438 4.969067 4.251187 4.956825 5.439368 4.961936 5.284667 5.960283 1.092074 2.238631 2.298257 1.853846 0.000000 2.960746 4.276979 3.010829 5.347374 4.762557 4.413938 4.362468 5.230726 5.747219 6.250855 4.551666 4.991303 5.172913 6.266538 2.168904 1.096104 2.200602 2.540710 3.133891 0.000000 2.937020 4.318433 2.931736 5.261314 4.545895 4.856469 4.300151 5.347865 5.304569 6.276839 4.737797 4.544597 5.655443 6.295248 2.166378 1.096716 2.205880 3.131398 2.541031 1.811184 0.000000 4.341563 5.185981 4.990008 6.622366 5.209554 5.137905 6.454525 6.996567 6.991844 7.344198 6.862593 7.048104 6.916188 8.087939 2.507787 2.221694 1.091746 2.481772 3.092404 2.545134 3.143907 0.000000 4.320697 5.214124 4.940731 6.545718 4.996777 5.526056 6.411484 7.084768 6.616708 7.360604 6.992946 6.730460 7.292329 8.108861 2.497161 2.221358 1.091595 3.090428 2.457857 3.141273 2.553293 1.864780 0.000000 C9H14 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,.1315,-.0321;.7932,1.4011,.0835;.456,-1.0475,-.1061;2.2593,1.0593,-.2651;.4152,2.1951,-.5831;.7175,1.7991,1.1118;1.8815,-1.4744,-.1221;2.7298,-.2656,.3484;2.3539,.9975,-1.363;2.9176,1.8798,.0627;2.0768,-2.3504,.5173;2.1684,-1.7739,-1.1452;2.6636,-.1955,1.448;3.7915,-.4356,.1061;-1.8984,.5307,.0017;-2.564,-.8059,.0273;-3.7091,.0932,.0221;-1.8496,1.1194,.9206;-1.8744,1.0951,-.9329;-2.3482,-1.3719,.9408;-2.3524,-1.3998,-.8702;-4.2124,.3608,.9532;-4.2152,.346,-.9115; 3.8328075 0.8353756 0.7150861 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -350.811498411787 -350.811498412 1 0.4015 3.465107143404e+02 -1.665948014836e+03 5.407170095346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136032 LenY= 3221093566 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. 0.4015 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6904 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710770. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 2.03D+02 8.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 1.67D+01 5.45D-01. 69 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-01 2.37D-01. 69 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 1.62D-02 1.72D-02. 69 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 1.48D-04 1.55D-03. 69 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 1.42D-06 9.11D-05. 69 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 1.24D-08 1.15D-05. 31 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 8.27D-11 6.69D-07. 6 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 5.46D-13 5.94D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.39D-09 XBig12= 3.77D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.06D-15 Solved reduced A of dimension 523 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.75 Bohr**3. 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