Gaussian 16 GINC-N6364 ZW519 J-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 47 47 262 (5D, 7F) def2SVP 81 81 81 C1[X(C13H16)] C1[X(C13H16)] C1[X(C13H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;20;21;5;8;9;10;11;12;18;19;22;23;24;25;26;27;28;29/rA:29nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1325,.0162,-.1272;1.7158,-1.1723,-.1945;1.5883,1.2625,-.131;3.2439,-1.0455,-.2397;1.2443,-2.1472,-.3402;2.8996,1.4941,.0286;3.7781,.2755,.3443;3.7073,-1.8945,.2867;3.5475,-1.1391,-1.3014;3.3711,2.4846,.0254;3.8433,.185,1.447;4.8102,.4356,-.0056;-.9901,-.1144,.0106;-1.4969,-1.0698,-1.0678;-2.322,-1.0097,.1529;-1.5038,1.3141,.0336;-1.2764,-1.0498,1.1877;-.8747,-1.9559,-1.2397;-1.9028,-.6346,-1.9862;-3.511,-.0797,.2483;-3.0059,1.2689,-.3091;-.9134,1.9407,-.6497;-1.332,1.723,1.0416;-1.5032,-.5846,2.1526;-.6145,-1.9232,1.2589;-4.3816,-.4682,-.3009;-3.8089,.0141,1.3037;-3.5627,2.1295,.0902;-3.1411,1.2937,-1.4019; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672029.1.houk_pod_xgold.q/Gau-5796.inp" -scrdir="/work/9672029.1.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 J-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 22 23 24 25 26 27 28 29 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 17 17 20 20 20 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 17 20 21 22 23 24 25 21 26 27 28 29 1.3256 1.327 2.1311 1.534 1.0927 1.3412 1.54 1.1012 1.1082 1.5351 1.097 1.1083 1.1014 1.5273 1.6111 1.5182 1.5305 1.4746 1.0963 1.0944 1.4716 1.5125 1.5414 1.0991 1.1013 1.095 1.0982 1.5442 1.1002 1.1006 1.1 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 16 13 13 15 15 18 13 14 14 17 13 13 13 21 21 22 13 13 15 15 24 15 15 15 21 21 26 16 16 16 20 20 28 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 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 18 19 18 19 19 20 17 20 20 21 22 23 22 23 23 24 25 24 25 25 21 26 27 26 27 27 20 28 29 28 29 29 133.6872 112.7443 113.5682 111.4547 128.0859 119.9717 119.8488 113.9082 109.9659 107.1077 109.5126 109.9164 106.1197 116.5462 125.1599 118.1245 113.8551 109.1263 109.2247 107.6423 110.8259 105.8339 108.855 149.6729 106.2776 105.8719 119.1488 95.6582 103.9953 120.0083 115.3443 117.8247 118.7135 118.0941 113.5985 108.286 100.567 121.1434 122.0694 107.3799 110.1992 108.0872 113.7028 111.4893 105.8793 117.1859 115.0368 117.4462 119.7052 113.9251 104.8978 111.9283 109.0026 112.7699 111.1155 107.1318 105.3157 112.9264 109.844 112.7474 109.7385 106.2881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 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 16 1 1 1 14 14 14 15 15 15 17 17 17 1 1 14 14 16 16 18 18 19 19 14 14 20 20 13 13 13 14 14 14 17 17 17 13 13 13 22 22 22 23 23 23 15 15 15 26 26 26 27 27 27 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 20 21 22 23 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 17 20 17 20 24 25 24 25 21 26 27 21 26 27 21 26 27 20 28 29 20 28 29 20 28 29 16 28 29 16 28 29 16 28 29 2.3427 -169.5306 -177.8689 10.2579 -12.1685 168.0443 -48.7289 5.3067 -178.2163 53.1248 131.1043 -174.8602 1.6168 -127.0421 22.8791 146.2311 -98.8779 -164.5004 -41.1484 73.7426 -5.7478 179.0897 -37.6072 82.6643 -162.0722 -161.2053 -40.9337 74.3297 82.5827 -157.1457 -41.8823 29.3324 -91.7702 152.9332 -155.1512 83.7461 -31.5504 39.0397 -99.6247 161.0176 22.3532 -69.8801 151.4554 176.5368 0.022 162.6399 38.3082 -76.9602 39.3868 -84.9449 159.7867 -19.1925 -143.5242 101.2074 -77.5153 158.153 42.8846 97.5427 -40.453 -151.0005 71.0038 -22.505 -160.5007 62.1235 -159.8219 -153.7963 -15.7417 153.1322 -61.5395 15.5944 160.9226 18.8746 141.4785 -100.1958 -45.5561 77.0478 -164.6266 83.6017 -153.7944 -35.4687 31.5359 154.9801 -86.5701 153.7139 -82.8419 35.6079 -86.6832 36.761 155.2108 -30.6415 -154.1996 87.5355 -152.6986 83.7432 -34.5217 86.9993 -36.5588 -154.8237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 275 A 262 A 437 275 761.4033021779 29 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 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01541 0.00059 0.00241 0.00259 0.00372 0.00609 0.00781 0.01002 0.01439 0.01692 0.01834 0.01909 0.02318 0.02680 0.02719 0.03041 0.03110 0.03245 0.03343 0.03489 0.03579 0.03867 0.03958 0.03960 0.04064 0.04227 0.04772 0.04954 0.05184 0.05191 0.05568 0.05783 0.06091 0.06250 0.06637 0.07031 0.07348 0.07870 0.08114 0.08343 0.09399 0.09725 0.10054 0.10494 0.11138 0.11675 0.13875 0.15049 0.16716 0.17924 0.18450 0.20349 0.22221 0.23830 0.24167 0.24931 0.26584 0.26635 0.27126 0.28727 0.29257 0.32016 0.32309 0.32426 0.33810 0.34003 0.34036 0.34117 0.34137 0.34387 0.34520 0.34730 0.34799 0.35046 0.35124 0.35826 0.36032 0.36308 0.56077 0.58031 0.61094 4.871710674e-14 0.00000000e+00 Linear search 1 2 0.00000331 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.50504 2.50760 4.02740 2.89877 2.06498 2.53443 2.91027 2.08091 2.09425 2.90089 2.07297 2.09437 2.08139 2.88615 3.04461 2.86897 2.89231 2.78664 2.07163 2.06818 2.78097 2.85816 2.91291 2.07698 2.08114 2.06919 2.07528 2.91804 2.07915 2.07991 2.07872 2.08138 2.33329 1.96779 1.98210 1.94525 2.23551 2.09392 2.09176 1.98808 1.91927 1.86938 1.91136 1.91840 1.85214 2.03412 2.18445 2.06166 1.98715 1.90461 1.90633 1.87871 1.93427 1.84715 1.89988 2.61227 1.85491 1.84778 2.07955 1.66955 1.81506 2.09454 2.01315 2.05642 2.07193 2.06113 1.98267 1.88995 1.75522 2.11436 2.13051 1.87413 1.92334 1.88648 1.98448 1.94586 1.84794 2.04528 2.00777 2.04982 2.08925 1.98837 1.83081 1.95352 1.90245 1.96821 1.93933 1.86980 1.83810 1.97094 1.91714 1.96781 1.91530 1.85508 0.04085 -2.95893 -3.10438 0.17903 -0.21237 2.93289 -0.85038 0.09276 -3.11038 0.92729 2.28835 -3.05170 0.02834 -2.21717 0.39933 2.55224 -1.72572 -2.87104 -0.71813 1.28709 -0.10029 3.12573 -0.65635 1.44278 -2.82867 -2.81355 -0.71441 1.29732 1.44135 -2.74270 -0.73097 0.51191 -1.60174 2.66914 -2.70794 1.46160 -0.55070 0.68136 -1.73881 2.81031 0.39014 -1.21961 2.64340 3.08108 0.00038 2.83864 0.66865 -1.34316 0.68744 -1.48255 2.78882 -0.33497 -2.50496 1.76641 -1.35289 2.76030 0.74849 1.70243 -0.70605 -2.63547 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2.07872 2.08138 2.33329 1.96779 1.98210 1.94525 2.23551 2.09392 2.09176 1.98808 1.91927 1.86938 1.91136 1.91840 1.85214 2.03412 2.18445 2.06166 1.98715 1.90461 1.90633 1.87871 1.93427 1.84715 1.89988 2.61227 1.85491 1.84777 2.07955 1.66955 1.81506 2.09454 2.01315 2.05642 2.07193 2.06113 1.98267 1.88995 1.75522 2.11436 2.13051 1.87413 1.92334 1.88648 1.98448 1.94586 1.84794 2.04528 2.00777 2.04982 2.08925 1.98837 1.83081 1.95352 1.90245 1.96821 1.93933 1.86980 1.83810 1.97094 1.91714 1.96781 1.91530 1.85508 0.04085 -2.95893 -3.10438 0.17903 -0.21237 2.93289 -0.85037 0.09277 -3.11038 0.92730 2.28835 -3.05169 0.02835 -2.21717 0.39933 2.55224 -1.72572 -2.87104 -0.71813 1.28710 -0.10029 3.12573 -0.65635 1.44278 -2.82867 -2.81355 -0.71441 1.29732 1.44135 -2.74270 -0.73097 0.51190 -1.60174 2.66914 -2.70794 1.46160 -0.55070 0.68136 -1.73881 2.81031 0.39013 -1.21961 2.64340 3.08108 0.00038 2.83864 0.66865 -1.34316 0.68744 -1.48255 2.78883 -0.33497 -2.50496 1.76641 -1.35289 2.76030 0.74849 1.70243 -0.70605 -2.63547 1.23924 -0.39279 -2.80127 1.08427 -2.78940 -2.68425 -0.27474 2.67266 -1.07407 0.27216 2.80862 0.32943 2.46927 -1.74874 -0.79510 1.34474 -2.87327 1.45913 -2.68421 -0.61904 0.55040 2.70491 -1.51094 2.68281 -1.44587 0.62147 -1.51292 0.64159 2.70893 -0.53479 -2.69129 1.52778 -2.66509 1.46159 -0.60252 1.51843 -0.63807 -2.70219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.055747e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 17 17 20 20 20 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 17 20 21 22 23 24 25 21 26 27 28 29 1.3256 1.327 2.1312 1.534 1.0927 1.3412 1.54 1.1012 1.1082 1.5351 1.097 1.1083 1.1014 1.5273 1.6111 1.5182 1.5305 1.4746 1.0963 1.0944 1.4716 1.5125 1.5414 1.0991 1.1013 1.095 1.0982 1.5442 1.1002 1.1006 1.1 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 16 13 13 15 15 18 13 14 14 17 13 13 13 21 21 22 13 13 15 15 24 15 15 15 21 21 26 16 16 16 20 20 28 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 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 18 19 18 19 19 20 17 20 20 21 22 23 22 23 23 24 25 24 25 25 21 26 27 26 27 27 20 28 29 28 29 29 133.6878 112.7461 113.5658 111.4544 128.0855 119.9726 119.8489 113.9084 109.9659 107.1076 109.5129 109.916 106.1198 116.5463 125.16 118.1243 113.8554 109.1264 109.2246 107.6422 110.8257 105.834 108.8553 149.6718 106.2787 105.8697 119.1492 95.6582 103.9954 120.0084 115.3452 117.8243 118.7129 118.094 113.5988 108.2861 100.5666 121.144 122.0694 107.3799 110.1994 108.0871 113.7024 111.4898 105.8792 117.1857 115.037 117.4463 119.7052 113.9251 104.8978 111.9284 109.0025 112.77 111.1155 107.1318 105.3156 112.9264 109.8439 112.7474 109.7385 106.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 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 16 1 1 1 14 14 14 15 15 15 17 17 17 1 1 14 14 16 16 18 18 19 19 14 14 20 20 13 13 13 14 14 14 17 17 17 13 13 13 22 22 22 23 23 23 15 15 15 26 26 26 27 27 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 20 21 22 23 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 17 20 17 20 24 25 24 25 21 26 27 21 26 27 21 26 27 20 28 29 20 28 29 20 28 29 16 28 29 16 28 29 16 28 2.3406 -169.534 -177.8679 10.2575 -12.1678 168.0421 -48.7229 5.3149 -178.2117 53.1299 131.1126 -174.8496 1.6238 -127.0346 22.88 146.2324 -98.8765 -164.4985 -41.146 73.7451 -5.7462 179.0913 -37.6062 82.6654 -162.0711 -161.2045 -40.9329 74.3307 82.5834 -157.145 -41.8814 29.33 -91.7728 152.9307 -155.1536 83.7435 -31.5529 39.0389 -99.6267 161.0187 22.3531 -69.8787 151.4558 176.533 0.0217 162.6422 38.3109 -76.9575 39.3875 -84.9438 159.7879 -19.1922 -143.5236 101.2081 -77.515 158.1537 42.8853 97.5422 -40.4536 -151.0012 71.003 -22.5051 -160.5009 62.1242 -159.821 -153.7963 -15.7415 153.132 -61.5395 15.5936 160.9222 18.8747 141.4787 -100.1956 -45.5558 77.0482 -164.6261 83.6022 -153.7939 -35.4681 31.5356 154.9799 -86.5702 153.7135 -82.8422 35.6077 -86.6836 36.7607 155.2105 -30.6413 -154.1995 87.5355 -152.6987 83.7431 -34.5219 86.9993 -36.5589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0217865248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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2.159915 3.094959 3.366472 1.099089 3.528584 3.941223 3.065495 3.411160 2.223989 0.000000 3.217730 4.381888 3.180484 5.499685 4.850465 4.357219 5.356870 6.249188 6.123053 4.871487 5.414330 6.362489 2.134463 3.503832 3.039319 1.101291 2.777210 4.352943 3.879665 2.937180 2.198332 1.755905 0.000000 3.536399 4.027114 4.264240 5.335875 4.025733 5.311958 5.648254 5.687541 6.144013 6.140224 5.447531 6.749654 2.252304 3.256773 2.202287 2.845303 1.094969 3.712627 4.158413 2.812929 3.428380 3.818173 2.566896 0.000000 2.955463 2.847341 4.114862 4.231298 2.462434 5.053729 4.996619 4.429988 4.949106 6.069098 4.934739 6.048986 2.229631 2.630634 2.230115 3.573846 1.098193 2.512357 3.721710 3.579019 4.285654 4.319942 3.722482 1.838560 0.000000 5.538197 6.138978 6.218108 7.647666 5.871400 7.548299 8.219036 8.234782 8.020238 8.302477 8.433988 9.240931 3.424096 3.044967 2.177380 3.401578 3.492312 3.923430 3.002130 1.100238 2.215860 4.237125 3.987954 3.783963 4.329083 0.000000 5.144458 5.845971 5.722432 7.297066 5.736729 6.987127 7.651926 7.821181 7.888854 7.699892 7.655438 8.728129 3.103853 3.484834 2.140809 2.935456 2.749259 4.354222 3.857150 1.100643 2.195534 3.988917 3.020567 2.528830 3.736143 1.770697 0.000000 5.153528 6.232664 5.228176 7.517972 6.448558 6.493799 7.575657 8.311725 7.948312 6.943194 7.776359 8.543075 3.414534 3.980455 3.375968 2.215202 4.066801 5.067958 3.834939 2.215408 1.100010 2.757128 2.458868 3.982593 5.146000 2.751647 2.451121 0.000000 4.639119 5.579348 4.897375 6.898673 5.674482 6.211127 7.208560 7.740644 7.118061 6.772428 7.624228 8.118514 2.933315 2.898515 2.897200 2.177575 3.959152 3.965191 2.364951 2.178610 1.101420 2.438634 3.070466 4.341147 4.879742 2.419853 3.066578 1.761467 0.000000 C13H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;20;21;5;8;9;10;11;12;18;19;22;23;24;25;26;27;28;29/rA:29nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1326,.0162,-.1272;1.7159,-1.1723,-.1946;1.5883,1.2624,-.131;3.2439,-1.0455,-.2398;1.2444,-2.1472,-.3403;2.8996,1.4941,.0287;3.7782,.2755,.3443;3.7074,-1.8945,.2866;3.5476,-1.139,-1.3015;3.3711,2.4846,.0257;3.8433,.185,1.447;4.8102,.4357,-.0056;-.9902,-.1144,.0105;-1.497,-1.0699,-1.0677;-2.3221,-1.0097,.1529;-1.5038,1.3141,.0335;-1.2764,-1.0497,1.1877;-.8748,-1.9559,-1.2397;-1.9029,-.6347,-1.9862;-3.511,-.0797,.2483;-3.006,1.2688,-.3091;-.9135,1.9407,-.6498;-1.3321,1.7231,1.0415;-1.5032,-.5845,2.1527;-.6145,-1.9231,1.259;-4.3817,-.4683,-.3008;-3.8089,.0141,1.3038;-3.5627,2.1294,.0902;-3.1412,1.2936,-1.402; 2.0194548 0.4649043 0.4130393 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8741 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449825. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.25D-14 1.11D-09 XBig12= 2.21D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.25D-14 1.11D-09 XBig12= 2.43D+01 5.78D-01. 87 vectors produced by pass 2 Test12= 2.25D-14 1.11D-09 XBig12= 5.38D-01 9.42D-02. 87 vectors produced by pass 3 Test12= 2.25D-14 1.11D-09 XBig12= 5.52D-03 7.87D-03. 87 vectors produced by pass 4 Test12= 2.25D-14 1.11D-09 XBig12= 4.24D-05 5.08D-04. 87 vectors produced by pass 5 Test12= 2.25D-14 1.11D-09 XBig12= 2.42D-07 4.87D-05. 77 vectors produced by pass 6 Test12= 2.25D-14 1.11D-09 XBig12= 1.16D-09 2.96D-06. 24 vectors produced by pass 7 Test12= 2.25D-14 1.11D-09 XBig12= 5.90D-12 5.47D-07. 6 vectors produced by pass 8 Test12= 2.25D-14 1.11D-09 XBig12= 5.62D-14 4.69D-08. 2 vectors produced by pass 9 Test12= 2.25D-14 1.11D-09 XBig12= 6.78D-16 7.96D-09. 2 vectors produced by pass 10 Test12= 2.25D-14 1.11D-09 XBig12= 2.66D-17 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 633 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.39 Bohr**3. 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-0.000001320 0.000001364 -0.000000704 -0.000000775 0.000000976 0.000012964 0.000002465 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -504.058643681371 -504.125297600958 -0.066653919586 -504.208109737011 -0.082812136053 -504.225354139542 -0.017244402532 -504.229218193924 -0.003864054381 -504.232027987477 -0.002809793553 -504.232846904741 -0.000818917264 -504.233206280407 -0.000359375666 -504.233605856781 -0.000399576373 -504.233858638281 -0.000252781501 -504.234107348902 -0.000248710620 -504.234234367199 -0.000127018297 -504.234379511105 -0.000145143906 -504.234493010535 -0.000113499430 -504.234544773066 -0.000051762531 -504.234584175971 -0.000039402904 -504.234600590758 -0.000016414787 -504.234606449387 -0.000005858629 -504.234607437371 -0.000000987983 -504.234607601300 -0.000000163929 -504.234607707929 -0.000000106629 -504.234607786584 -0.000000078655 -504.234607806491 -0.000000019907 -504.234607811389 -0.000000004899 -504.234607812338 -0.000000000949 -504.234607812603 -0.000000000265 -504.234607812637 -0.000000000034 -504.234607812643 -0.000000000005 -504.234607813 28 0.0000 4.981941992072e+02 -2.687348177493e+03 9.235434854355e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 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. 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8741 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449825. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.25D-14 1.11D-09 XBig12= 2.21D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.25D-14 1.11D-09 XBig12= 2.43D+01 5.78D-01. 87 vectors produced by pass 2 Test12= 2.25D-14 1.11D-09 XBig12= 5.38D-01 9.42D-02. 87 vectors produced by pass 3 Test12= 2.25D-14 1.11D-09 XBig12= 5.52D-03 7.87D-03. 87 vectors produced by pass 4 Test12= 2.25D-14 1.11D-09 XBig12= 4.24D-05 5.08D-04. 87 vectors produced by pass 5 Test12= 2.25D-14 1.11D-09 XBig12= 2.42D-07 4.87D-05. 77 vectors produced by pass 6 Test12= 2.25D-14 1.11D-09 XBig12= 1.16D-09 2.95D-06. 24 vectors produced by pass 7 Test12= 2.25D-14 1.11D-09 XBig12= 5.48D-12 3.37D-07. 5 vectors produced by pass 8 Test12= 2.25D-14 1.11D-09 XBig12= 5.03D-14 5.13D-08. 2 vectors produced by pass 9 Test12= 2.25D-14 1.11D-09 XBig12= 5.88D-16 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 630 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.39 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -504.2346078 0. 0. 0. 5.901E-9 7.527E-7 0.2512251 0.2628329 -503.9717749 -503.9708307 -504.0215936 C01 [X(C13H16)] -1.1610673 -0.7334047 0.1236358 1.7761982 0.2588227 -0.0953717 1.2081533 0.971979 -0.0467242 -0.2465246 -0.2207956 -0.0021631 -0.3801491 0.0939608 0.0203984 -0.1203231 -0.0723209 0.0140019 0.0038961 0.1735419 -0.1734631 -0.4102442 0.2937508 -0.0419985 -1.6596677 -1.5217145 0.0968611 0.1865664 0.1594571 -0.2045064 0.200968 -0.0738405 -0.0354562 0.1226923 -0.0279868 -0.0271996 -0.0115095 -0.0571751 0.1517735 0.0202872 -0.0980181 -0.0152695 -0.0534985 -0.0289179 -0.020276 0.0101641 -0.047475 0.1185142 0.3048987 -0.016353 0.0789296 0.6571201 0.6223657 -0.0894622 0.1042484 0.002601 -0.1413144 -0.0601348 -0.0409777 -0.0233368 -0.1794143 -0.1433732 0.0095232 -0.1289359 -0.0628685 0.1952034 -0.0463525 0.098427 -0.0211896 0.0921597 -0.0521468 0.0417325 -0.0345329 0.0832868 0.0301621 -0.0629451 0.0877993 0.056202 -0.0425788 0.0620159 -0.0140089 0.0881837 -0.0663281 -0.1399699 -0.0589852 -0.0692113 -0.0105503 -0.1167984 -0.1477566 0.0057873 0.0139903 -0.0000698 0.0778746 -0.0093531 -0.0360353 -0.0023468 0.1432405 0.0678148 0.0320926 -0.1051151 -0.0122834 -0.1624511 -0.2092774 -0.0565603 0.0249222 0.0410419 0.088197 0.0019515 0.0497904 0.002444 0.0498172 -2.0324577 -0.6974549 0.0699255 -0.9198418 -0.411185 0.0533284 0.1789724 0.0813329 -0.1254328 0.578717 0.2121562 -0.0154941 0.2701616 0.1841604 0.0578589 0.0563042 0.0540277 0.0767447 -0.4589057 -0.3616906 0.0633812 -0.0783211 -0.1090535 0.037252 0.0807088 0.0810952 0.0837169 0.0401986 0.0601901 -0.0063062 0.0060028 0.0960653 0.0000454 -0.0196682 0.0483216 0.0023562 0.6338611 0.1755898 -0.0060061 0.2502703 0.1969427 -0.1247494 -0.1517082 -0.1171509 0.1528982 -0.0375192 0.0722084 0.0446055 0.0018418 -0.062058 -0.0481835 -0.0733302 -0.023528 0.0307121 0.0926736 0.0353419 -0.054616 0.0720419 0.0757186 0.059841 -0.0516789 0.0062773 -0.0155821 0.2519908 0.0670956 0.0079706 0.0129486 0.0067457 0.0339619 -0.1213068 0.0055582 0.066809 -0.0824365 -0.0467815 -0.0164199 0.0381927 0.106958 0.0237482 0.0685468 -0.0133026 0.1142865 0.0073888 -0.0967531 0.0289246 -0.0021413 0.0241964 0.0259739 0.0348352 0.0169995 0.0278681 0.0191334 0.0063647 -0.0216975 0.0058429 0.0173322 -0.0315705 -0.0320276 -0.0525863 -0.0672258 0.1032761 0.0372497 0.0295168 0.0710367 0.0651338 -0.0738585 0.0215109 -0.0095721 -0.0286412 -0.0444414 0.0868884 -0.0468538 0.0017841 -0.0645408 0.0489785 0.0929868 0.0188293 0.0191584 -0.1484469 -0.0585884 -0.0377747 -0.0030814 0.0474735 -0.021111 -0.074875 -0.0292003 0.0344935 0.0112096 -0.0086842 0.0145432 0.0496503 0.0318602 -0.0103549 0.0890457 0.0116761 -0.1015153 -0.0218878 0.0887702 0.015667 0.1543509 -0.062396 -0.0216267 0.027492 -0.0630995 0.0534226 0.0227355 -0.0136665 -0.0042991 -0.0228659 0.0384908 -0.0138128 -0.0560295 0.0299866 -0.123546 213.1050112|23.7307568|143.9853384|0.1833263|1.0791533|100.0681349 -0.000000073 0.000000474 -0.000000239 0.000000391 0.000000665 -0.000000638 -0.000000472 0.000000629 -0.000000016 0.000000321 0.000001220 -0.000000927 0.000000667 0.000000538 -0.000000782 -0.000000540 0.000001054 -0.000000240 -0.000000040 0.000001286 -0.000000719 0.000000725 0.000001277 -0.000001236 0.000000135 0.000001603 -0.000001020 -0.000000896 0.000001213 -0.000000085 0.000000223 0.000001040 -0.000000756 -0.000000163 0.000001736 -0.000000888 0.000000079 -0.000000315 0.000000154 0.000000156 -0.000000258 0.000000036 0.000000367 -0.000000866 0.000000208 -0.000000485 -0.000000508 0.000000629 0.000000619 -0.000000733 0.000000024 0.000000446 0.000000013 -0.000000294 -0.000000192 -0.000000177 0.000000237 0.000000076 -0.000001290 0.000000702 -0.000000529 -0.000000992 0.000000934 -0.000000839 -0.000000156 0.000000660 -0.000000407 -0.000000712 0.000000679 0.000000642 -0.000001039 0.000000168 0.000000944 -0.000000511 -0.000000349 0.000000096 -0.000001478 0.000000779 0.000000254 -0.000001663 0.000000781 -0.000000747 -0.000001285 0.000001241 -0.000000759 -0.000000767 0.000000954 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;20;21;5;8;9;10;11;12;18;19;22;23;24;25;26;27;28;29/rA:29nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1326,.0162,-.1272;1.7159,-1.1723,-.1946;1.5883,1.2624,-.131;3.2439,-1.0455,-.2398;1.2444,-2.1472,-.3403;2.8996,1.4941,.0287;3.7782,.2755,.3443;3.7073,-1.8945,.2866;3.5476,-1.139,-1.3015;3.3711,2.4846,.0257;3.8433,.1849,1.447;4.8102,.4356,-.0056;-.9902,-.1144,.0106;-1.497,-1.0699,-1.0677;-2.3221,-1.0096,.153;-1.5038,1.3141,.0335;-1.2764,-1.0497,1.1877;-.8748,-1.9559,-1.2397;-1.9029,-.6346,-1.9862;-3.511,-.0797,.2484;-3.006,1.2689,-.3091;-.9135,1.9407,-.6498;-1.3321,1.7231,1.0415;-1.5032,-.5845,2.1527;-.6145,-1.9231,1.259;-4.3817,-.4682,-.3008;-3.8089,.0141,1.3038;-3.5627,2.1295,.0902;-3.1412,1.2936,-1.402; Gaussian 16 GINC-N6364 ZW519 J-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 81 C1[X(C13H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;20;21;5;8;9;10;11;12;18;19;22;23;24;25;26;27;28;29/rA:29nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1326,.0162,-.1272;1.7159,-1.1723,-.1946;1.5883,1.2624,-.131;3.2439,-1.0455,-.2398;1.2444,-2.1472,-.3403;2.8996,1.4941,.0287;3.7782,.2755,.3443;3.7073,-1.8945,.2866;3.5476,-1.139,-1.3015;3.3711,2.4846,.0257;3.8433,.1849,1.447;4.8102,.4356,-.0056;-.9902,-.1144,.0106;-1.497,-1.0699,-1.0677;-2.3221,-1.0096,.153;-1.5038,1.3141,.0335;-1.2764,-1.0497,1.1877;-.8748,-1.9559,-1.2397;-1.9029,-.6346,-1.9862;-3.511,-.0797,.2484;-3.006,1.2689,-.3091;-.9135,1.9407,-.6498;-1.3321,1.7231,1.0415;-1.5032,-.5845,2.1527;-.6145,-1.9231,1.259;-4.3817,-.4682,-.3008;-3.8089,.0141,1.3038;-3.5627,2.1295,.0902;-3.1412,1.2936,-1.402; J-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 22 23 24 25 26 27 28 29 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9672029.1.houk_pod_xgold.q/Gau-5797.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 17 17 20 20 20 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 17 20 21 22 23 24 25 21 26 27 28 29 1.3256 1.327 2.1312 1.534 1.0927 1.3412 1.54 1.1012 1.1082 1.5351 1.097 1.1083 1.1014 1.5273 1.6111 1.5182 1.5305 1.4746 1.0963 1.0944 1.4716 1.5125 1.5414 1.0991 1.1013 1.095 1.0982 1.5442 1.1002 1.1006 1.1 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 16 13 13 15 15 18 13 14 14 17 13 13 13 21 21 22 13 13 15 15 24 15 15 15 21 21 26 16 16 16 20 20 28 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 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 18 19 18 19 19 20 17 20 20 21 22 23 22 23 23 24 25 24 25 25 21 26 27 26 27 27 20 28 29 28 29 29 133.6878 112.7461 113.5658 111.4544 128.0855 119.9726 119.8489 113.9084 109.9659 107.1076 109.5129 109.916 106.1198 116.5463 125.16 118.1243 113.8554 109.1264 109.2246 107.6422 110.8257 105.834 108.8553 149.6718 106.2787 105.8697 119.1492 95.6582 103.9954 120.0084 115.3452 117.8243 118.7129 118.094 113.5988 108.2861 100.5666 121.144 122.0694 107.3799 110.1994 108.0871 113.7024 111.4898 105.8792 117.1857 115.037 117.4463 119.7052 113.9251 104.8978 111.9284 109.0025 112.77 111.1155 107.1318 105.3156 112.9264 109.8439 112.7474 109.7385 106.2882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 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 16 1 1 1 14 14 14 15 15 15 17 17 17 1 1 14 14 16 16 18 18 19 19 14 14 20 20 13 13 13 14 14 14 17 17 17 13 13 13 22 22 22 23 23 23 15 15 15 26 26 26 27 27 27 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 20 21 22 23 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 17 20 17 20 24 25 24 25 21 26 27 21 26 27 21 26 27 20 28 29 20 28 29 20 28 29 16 28 29 16 28 29 16 28 29 2.3406 -169.534 -177.8679 10.2575 -12.1678 168.0421 -48.7229 5.3149 -178.2117 53.1299 131.1126 -174.8496 1.6238 -127.0346 22.88 146.2324 -98.8765 -164.4985 -41.146 73.7451 -5.7462 179.0913 -37.6062 82.6654 -162.0711 -161.2045 -40.9329 74.3307 82.5834 -157.145 -41.8814 29.33 -91.7728 152.9307 -155.1536 83.7435 -31.5529 39.0389 -99.6267 161.0187 22.3531 -69.8787 151.4558 176.533 0.0217 162.6422 38.3109 -76.9575 39.3875 -84.9438 159.7879 -19.1922 -143.5236 101.2081 -77.515 158.1537 42.8853 97.5422 -40.4536 -151.0012 71.003 -22.5051 -160.5009 62.1242 -159.821 -153.7963 -15.7415 153.132 -61.5395 15.5936 160.9222 18.8747 141.4787 -100.1956 -45.5558 77.0482 -164.6261 83.6022 -153.7939 -35.4681 31.5356 154.9799 -86.5702 153.7135 -82.8422 35.6077 -86.6836 36.7607 155.2105 -30.6413 -154.1995 87.5355 -152.6987 83.7431 -34.5219 86.9993 -36.5589 -154.8239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01541 0.00059 0.00241 0.00259 0.00372 0.00609 0.00781 0.01002 0.01439 0.01692 0.01834 0.01909 0.02318 0.02680 0.02719 0.03041 0.03110 0.03245 0.03343 0.03489 0.03579 0.03867 0.03958 0.03960 0.04064 0.04227 0.04772 0.04954 0.05184 0.05191 0.05568 0.05783 0.06091 0.06250 0.06637 0.07031 0.07348 0.07870 0.08114 0.08343 0.09399 0.09725 0.10054 0.10494 0.11138 0.11675 0.13875 0.15049 0.16716 0.17924 0.18450 0.20349 0.22221 0.23830 0.24167 0.24931 0.26584 0.26635 0.27126 0.28727 0.29257 0.32016 0.32309 0.32426 0.33810 0.34003 0.34036 0.34117 0.34137 0.34387 0.34520 0.34730 0.34799 0.35046 0.35124 0.35826 0.36032 0.36308 0.56077 0.58031 0.61094 R3 R15 D57 D61 D50 1 0.86680 -0.15833 -0.10800 -0.10730 0.10084 D42 A2 R2 D62 D41 Angle between quadratic step and forces= 80.36 degrees. 1 2 0.00000404 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.50504 2.50760 4.02740 2.89877 2.06498 2.53443 2.91027 2.08091 2.09425 2.90089 2.07297 2.09437 2.08139 2.88615 3.04461 2.86897 2.89231 2.78664 2.07163 2.06818 2.78097 2.85816 2.91291 2.07698 2.08114 2.06919 2.07528 2.91804 2.07915 2.07991 2.07872 2.08138 2.33329 1.96779 1.98210 1.94525 2.23551 2.09392 2.09176 1.98808 1.91927 1.86938 1.91136 1.91840 1.85214 2.03412 2.18445 2.06166 1.98715 1.90461 1.90633 1.87871 1.93427 1.84715 1.89988 2.61227 1.85491 1.84778 2.07955 1.66955 1.81506 2.09454 2.01315 2.05642 2.07193 2.06113 1.98267 1.88995 1.75522 2.11436 2.13051 1.87413 1.92334 1.88648 1.98448 1.94586 1.84794 2.04528 2.00777 2.04982 2.08925 1.98837 1.83081 1.95352 1.90245 1.96821 1.93933 1.86980 1.83810 1.97094 1.91714 1.96781 1.91530 1.85508 0.04085 -2.95893 -3.10438 0.17903 -0.21237 2.93289 -0.85038 0.09276 -3.11038 0.92729 2.28835 -3.05170 0.02834 -2.21717 0.39933 2.55224 -1.72572 -2.87104 -0.71813 1.28709 -0.10029 3.12573 -0.65635 1.44278 -2.82867 -2.81355 -0.71441 1.29732 1.44135 -2.74270 -0.73097 0.51191 -1.60174 2.66914 -2.70794 1.46160 -0.55070 0.68136 -1.73881 2.81031 0.39014 -1.21961 2.64340 3.08108 0.00038 2.83864 0.66865 -1.34316 0.68744 -1.48255 2.78882 -0.33497 -2.50496 1.76641 -1.35289 2.76030 0.74849 1.70243 -0.70605 -2.63547 1.23924 -0.39279 -2.80127 1.08427 -2.78940 -2.68425 -0.27474 2.67266 -1.07407 0.27216 2.80862 0.32943 2.46927 -1.74874 -0.79510 1.34474 -2.87327 1.45913 -2.68421 -0.61904 0.55040 2.70491 -1.51094 2.68281 -1.44587 0.62147 -1.51291 0.64159 2.70893 -0.53479 -2.69129 1.52778 -2.66509 1.46159 -0.60252 1.51843 -0.63807 -2.70219 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 2.50504 2.50760 4.02740 2.89877 2.06498 2.53443 2.91027 2.08091 2.09425 2.90089 2.07297 2.09437 2.08139 2.88615 3.04461 2.86897 2.89231 2.78664 2.07163 2.06818 2.78097 2.85816 2.91291 2.07698 2.08114 2.06919 2.07528 2.91804 2.07915 2.07991 2.07872 2.08138 2.33329 1.96779 1.98210 1.94525 2.23551 2.09392 2.09176 1.98808 1.91927 1.86938 1.91136 1.91840 1.85214 2.03412 2.18445 2.06166 1.98715 1.90461 1.90633 1.87871 1.93427 1.84715 1.89988 2.61227 1.85491 1.84777 2.07955 1.66955 1.81506 2.09454 2.01315 2.05642 2.07193 2.06113 1.98267 1.88995 1.75522 2.11436 2.13051 1.87413 1.92334 1.88648 1.98448 1.94586 1.84794 2.04528 2.00777 2.04982 2.08925 1.98837 1.83081 1.95352 1.90245 1.96821 1.93933 1.86980 1.83810 1.97094 1.91714 1.96781 1.91530 1.85508 0.04085 -2.95893 -3.10438 0.17903 -0.21237 2.93289 -0.85037 0.09277 -3.11037 0.92730 2.28835 -3.05169 0.02835 -2.21717 0.39933 2.55224 -1.72572 -2.87104 -0.71813 1.28710 -0.10029 3.12573 -0.65635 1.44278 -2.82867 -2.81355 -0.71441 1.29732 1.44135 -2.74270 -0.73097 0.51190 -1.60174 2.66914 -2.70794 1.46160 -0.55070 0.68136 -1.73882 2.81031 0.39013 -1.21961 2.64340 3.08108 0.00038 2.83864 0.66865 -1.34316 0.68744 -1.48255 2.78883 -0.33497 -2.50496 1.76642 -1.35289 2.76030 0.74849 1.70243 -0.70605 -2.63547 1.23924 -0.39279 -2.80127 1.08427 -2.78940 -2.68425 -0.27474 2.67266 -1.07407 0.27216 2.80862 0.32943 2.46927 -1.74874 -0.79510 1.34474 -2.87327 1.45913 -2.68421 -0.61904 0.55040 2.70491 -1.51094 2.68281 -1.44587 0.62147 -1.51292 0.64159 2.70893 -0.53479 -2.69129 1.52778 -2.66509 1.46159 -0.60252 1.51843 -0.63807 -2.70219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.702171e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 17 17 20 20 20 21 21 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 17 20 21 22 23 24 25 21 26 27 28 29 1.3256 1.327 2.1312 1.534 1.0927 1.3412 1.54 1.1012 1.1082 1.5351 1.097 1.1083 1.1014 1.5273 1.6111 1.5182 1.5305 1.4746 1.0963 1.0944 1.4716 1.5125 1.5414 1.0991 1.1013 1.095 1.0982 1.5442 1.1002 1.1006 1.1 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 16 13 13 15 15 18 13 14 14 17 13 13 13 21 21 22 13 13 15 15 24 15 15 15 21 21 26 16 16 16 20 20 28 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 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 18 19 18 19 19 20 17 20 20 21 22 23 22 23 23 24 25 24 25 25 21 26 27 26 27 27 20 28 29 28 29 29 133.6878 112.7461 113.5658 111.4544 128.0855 119.9726 119.8489 113.9084 109.9659 107.1076 109.5129 109.916 106.1198 116.5463 125.16 118.1243 113.8554 109.1264 109.2246 107.6422 110.8257 105.834 108.8553 149.6718 106.2787 105.8697 119.1492 95.6582 103.9954 120.0084 115.3452 117.8243 118.7129 118.094 113.5988 108.2861 100.5666 121.144 122.0694 107.3799 110.1994 108.0871 113.7024 111.4898 105.8792 117.1857 115.037 117.4463 119.7052 113.9251 104.8978 111.9284 109.0025 112.77 111.1155 107.1318 105.3156 112.9264 109.8439 112.7474 109.7385 106.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 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 16 1 1 1 14 14 14 15 15 15 17 17 17 1 1 14 14 16 16 18 18 19 19 14 14 20 20 13 13 13 14 14 14 17 17 17 13 13 13 22 22 22 23 23 23 15 15 15 26 26 26 27 27 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 20 21 22 23 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 17 20 17 20 24 25 24 25 21 26 27 21 26 27 21 26 27 20 28 29 20 28 29 20 28 29 16 28 29 16 28 29 16 28 2.3406 -169.534 -177.8679 10.2575 -12.1678 168.0421 -48.7229 5.3149 -178.2117 53.1299 131.1126 -174.8496 1.6238 -127.0346 22.88 146.2324 -98.8765 -164.4985 -41.146 73.7451 -5.7462 179.0913 -37.6062 82.6654 -162.0711 -161.2045 -40.9329 74.3307 82.5834 -157.145 -41.8814 29.33 -91.7728 152.9307 -155.1536 83.7435 -31.5529 39.0389 -99.6267 161.0187 22.3531 -69.8787 151.4558 176.533 0.0217 162.6422 38.3109 -76.9575 39.3875 -84.9438 159.7879 -19.1922 -143.5236 101.2081 -77.515 158.1537 42.8853 97.5422 -40.4536 -151.0012 71.003 -22.5051 -160.5009 62.1242 -159.821 -153.7963 -15.7415 153.132 -61.5395 15.5936 160.9222 18.8747 141.4787 -100.1956 -45.5558 77.0482 -164.6261 83.6022 -153.7939 -35.4681 31.5356 154.9799 -86.5702 153.7135 -82.8422 35.6077 -86.6836 36.7607 155.2105 -30.6413 -154.1995 87.5355 -152.6987 83.7431 -34.5219 86.9993 -36.5589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 275 A 262 A 262 437 275 47 47 761.3976713013 29 29 29 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 -0.0217862639 0.000000 1.325611 0.000000 1.326966 2.438878 0.000000 2.365965 1.533963 2.842467 0.000000 2.176778 1.092741 3.433364 2.285160 0.000000 2.308918 2.925883 1.341164 2.576911 4.016897 0.000000 2.699798 2.576746 2.448562 1.540049 3.571903 1.535087 0.000000 3.232888 2.172368 3.825037 1.101173 2.554037 3.493083 2.171918 0.000000 2.923274 2.140413 3.312945 1.108228 2.691640 3.020346 2.182357 1.765900 0.000000 3.335775 4.020073 2.167139 3.542390 5.109864 1.096969 2.268790 4.399735 3.863018 0.000000 3.139266 3.010484 2.955687 2.172225 3.922770 2.148501 1.108294 2.385166 3.065033 2.744383 0.000000 3.703483 3.492274 3.328650 2.168397 4.415682 2.184461 1.101426 2.594441 2.398564 2.504065 1.762837 0.000000 2.131208 2.912727 2.926465 4.342507 3.041227 4.209287 4.795895 5.031091 4.833467 5.076948 5.051314 5.826419 0.000000 2.996417 3.330933 3.979476 4.812702 3.033943 5.206377 5.624156 5.440507 5.050410 6.125998 6.034671 6.570780 1.527284 0.000000 3.614600 4.056132 4.531454 5.579945 3.775862 5.792271 6.237086 6.095467 6.048529 6.681165 6.412002 7.278960 1.611137 1.474626 0.000000 2.942940 4.074377 3.096920 5.308825 4.435476 4.407112 5.392097 6.124990 5.772025 5.013440 5.644905 6.374950 1.518195 2.626088 2.466534 0.000000 2.944241 3.298447 3.910471 4.740398 3.145490 5.025326 5.293073 5.134563 5.429093 5.953253 5.272917 6.377878 1.530543 2.266296 1.471625 2.640404 0.000000 3.025912 2.901314 4.201655 4.334991 2.310016 5.268557 5.397981 4.830013 4.497572 6.272695 5.836258 6.289787 2.228860 1.096259 2.220264 3.565114 2.621973 0.000000 3.618463 4.073601 4.385124 5.450549 3.860329 5.626339 6.207597 6.182854 5.516393 6.449197 6.743711 7.080539 2.256274 1.094434 2.211859 2.834817 3.261665 1.833081 0.000000 4.659750 5.358220 5.286640 6.841097 5.218762 6.604675 7.298494 7.443124 7.303968 7.347704 7.456107 8.341047 2.532288 2.601750 1.512471 2.453139 2.610900 3.561531 2.808446 0.000000 4.327816 5.316800 4.597779 6.665048 5.453129 5.919579 6.887593 7.445192 7.052076 6.500570 7.153484 7.866357 2.465572 2.884868 2.423403 1.541445 3.256957 3.975861 2.766368 1.544158 0.000000 2.857110 4.100156 2.643523 5.135146 4.632863 3.898670 5.076699 6.077639 5.459854 4.371451 5.486949 5.953221 2.159915 3.094959 3.366472 1.099089 3.528584 3.941223 3.065495 3.411160 2.223989 0.000000 3.217730 4.381888 3.180484 5.499685 4.850465 4.357219 5.356870 6.249188 6.123053 4.871487 5.414330 6.362489 2.134463 3.503832 3.039319 1.101291 2.777210 4.352943 3.879665 2.937180 2.198332 1.755905 0.000000 3.536399 4.027114 4.264240 5.335875 4.025733 5.311958 5.648254 5.687541 6.144013 6.140224 5.447531 6.749654 2.252304 3.256773 2.202287 2.845303 1.094969 3.712627 4.158413 2.812929 3.428380 3.818173 2.566896 0.000000 2.955463 2.847341 4.114862 4.231298 2.462434 5.053729 4.996619 4.429988 4.949106 6.069098 4.934739 6.048986 2.229631 2.630634 2.230115 3.573846 1.098193 2.512357 3.721710 3.579019 4.285654 4.319942 3.722482 1.838560 0.000000 5.538197 6.138978 6.218108 7.647666 5.871400 7.548299 8.219036 8.234782 8.020238 8.302477 8.433988 9.240931 3.424096 3.044967 2.177380 3.401578 3.492312 3.923430 3.002130 1.100238 2.215860 4.237125 3.987954 3.783963 4.329083 0.000000 5.144458 5.845971 5.722432 7.297066 5.736729 6.987127 7.651926 7.821181 7.888854 7.699892 7.655438 8.728129 3.103853 3.484834 2.140809 2.935456 2.749259 4.354222 3.857150 1.100643 2.195534 3.988917 3.020567 2.528830 3.736143 1.770697 0.000000 5.153528 6.232664 5.228176 7.517972 6.448558 6.493799 7.575657 8.311725 7.948312 6.943194 7.776359 8.543075 3.414534 3.980455 3.375968 2.215202 4.066801 5.067958 3.834939 2.215408 1.100010 2.757128 2.458868 3.982593 5.146000 2.751647 2.451121 0.000000 4.639119 5.579348 4.897375 6.898673 5.674482 6.211127 7.208560 7.740644 7.118061 6.772428 7.624228 8.118514 2.933315 2.898515 2.897200 2.177575 3.959152 3.965191 2.364951 2.178610 1.101420 2.438634 3.070466 4.341147 4.879742 2.419853 3.066578 1.761467 0.000000 C13H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;20;21;5;8;9;10;11;12;18;19;22;23;24;25;26;27;28;29/rA:29nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1326,.0162,-.1272;1.7159,-1.1723,-.1946;1.5883,1.2624,-.131;3.2439,-1.0455,-.2398;1.2444,-2.1472,-.3403;2.8996,1.4941,.0287;3.7782,.2755,.3443;3.7074,-1.8945,.2866;3.5476,-1.139,-1.3015;3.3711,2.4846,.0257;3.8433,.185,1.447;4.8102,.4357,-.0056;-.9902,-.1144,.0105;-1.497,-1.0699,-1.0677;-2.3221,-1.0097,.1529;-1.5038,1.3141,.0335;-1.2764,-1.0497,1.1877;-.8748,-1.9559,-1.2397;-1.9029,-.6347,-1.9862;-3.511,-.0797,.2483;-3.006,1.2688,-.3091;-.9135,1.9407,-.6498;-1.3321,1.7231,1.0415;-1.5032,-.5845,2.1527;-.6145,-1.9231,1.259;-4.3817,-.4683,-.3008;-3.8089,.0141,1.3038;-3.5627,2.1294,.0902;-3.1412,1.2936,-1.402; 2.0194548 0.4649043 0.4130393 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -504.234607812646 -504.234607813 1 0.0000 4.981941989119e+02 -2.687348177440e+03 9.235434856778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 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. 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8741 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449825. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.25D-14 1.11D-09 XBig12= 2.21D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.25D-14 1.11D-09 XBig12= 2.43D+01 5.78D-01. 87 vectors produced by pass 2 Test12= 2.25D-14 1.11D-09 XBig12= 5.38D-01 9.42D-02. 87 vectors produced by pass 3 Test12= 2.25D-14 1.11D-09 XBig12= 5.52D-03 7.87D-03. 87 vectors produced by pass 4 Test12= 2.25D-14 1.11D-09 XBig12= 4.24D-05 5.08D-04. 87 vectors produced by pass 5 Test12= 2.25D-14 1.11D-09 XBig12= 2.42D-07 4.87D-05. 77 vectors produced by pass 6 Test12= 2.25D-14 1.11D-09 XBig12= 1.16D-09 2.95D-06. 24 vectors produced by pass 7 Test12= 2.25D-14 1.11D-09 XBig12= 5.82D-12 3.94D-07. 5 vectors produced by pass 8 Test12= 2.25D-14 1.11D-09 XBig12= 4.91D-14 4.39D-08. 2 vectors produced by pass 9 Test12= 2.25D-14 1.11D-09 XBig12= 5.11D-16 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 630 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.39 Bohr**3. 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