Gaussian 16 GINC-N6033 ZW519 D-TS-BCB-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 37 37 210 (5D, 7F) def2SVP 66 66 66 66 C1[X(C10H14)] C1[X(C10H14)] C1[X(C10H14)] C1[X(C10H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2124,.1591,-.0432;.9644,1.4291,.0884;.5332,-1.0513,-.1342;2.4334,1.0462,-.2331;.6198,2.2193,-.5998;.8759,1.838,1.1112;1.9708,-1.4783,-.1597;2.8492,-.3108,.3513;2.5497,1.0116,-1.33;3.1058,1.8387,.1324;2.159,-2.3859,.4369;2.2482,-1.7421,-1.1957;2.7705,-.2651,1.4517;3.9103,-.5026,.1204;-1.7554,.5808,.0396;-2.2761,-.351,1.1332;-2.3343,-.2218,-1.124;-1.8256,1.6673,.1048;-3.2132,-.1409,.0359;-2.5282,.0588,2.1157;-1.6772,-1.2812,1.1453;-1.7329,-1.1401,-1.2712;-2.6349,.2955,-2.0398;-4.1459,.4225,.0923; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544747.1.houk_pod_xgold.q/Gau-27728.inp" -scrdir="/work/9544747.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 D-TS-BCB-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 24 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 12 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 12.0000000 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 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 24 1.4818 1.2556 2.0141 1.5517 1.1031 1.105 1.4998 1.5349 1.1035 1.1017 1.5479 1.1023 1.1045 1.1042 1.1027 1.5282 1.5275 1.0907 1.6267 1.4581 1.094 1.1064 1.4575 1.1075 1.0939 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 134.6687 108.2262 117.0301 104.5107 113.5781 111.0196 110.0752 111.036 106.696 121.3726 113.3127 108.27 109.3607 108.7981 110.1352 106.7342 108.8833 112.8827 108.9434 110.2125 110.3204 105.5522 112.7897 108.8806 109.5575 108.6455 110.2293 106.5305 103.5741 103.2315 105.8955 141.4964 95.4836 122.871 122.9924 112.6076 119.5215 109.6341 118.2804 118.5059 115.4578 109.3402 119.5626 118.6365 118.3111 115.4687 122.4663 101.7292 125.7932 125.8197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 2 3 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 15 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 2 2 3 3 15 15 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 24 12.9573 132.9451 -106.8224 -170.411 -50.4232 69.8093 -1.6664 -178.0744 -127.2275 133.6957 3.2615 -177.0263 50.0838 -48.993 -179.4272 0.285 -39.5516 81.2305 -162.8315 -161.861 -41.0789 74.8591 80.217 -159.0009 -43.0629 16.5054 139.2377 -103.8552 59.0035 -61.6733 -177.8161 -61.4797 177.8436 61.7008 -178.1437 61.1796 -54.9632 -43.737 77.074 -166.5431 -168.0609 -47.2498 69.1331 75.7705 -163.4185 -47.0356 105.4127 -31.1805 -149.5336 73.8732 -14.0258 -150.619 31.2398 -105.0653 -74.1143 149.5807 150.4553 14.1503 -179.6392 0.061 154.4771 2.0287 -57.5684 149.9832 57.1763 -150.3852 -154.5392 -2.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 220 A 210 A 348 220 506.4637927129 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02369 0.00031 0.00332 0.00380 0.00589 0.00928 0.01329 0.01539 0.01578 0.02433 0.02504 0.02796 0.02894 0.02915 0.03400 0.03425 0.03848 0.03862 0.03976 0.04075 0.04338 0.04516 0.05084 0.05170 0.05528 0.05562 0.06336 0.07021 0.07094 0.07461 0.08186 0.08399 0.08437 0.08993 0.10018 0.10275 0.10813 0.11265 0.14981 0.15943 0.20008 0.20150 0.21190 0.21537 0.24658 0.25725 0.26639 0.29945 0.31047 0.31570 0.32085 0.32770 0.32982 0.33144 0.33359 0.33530 0.33735 0.33885 0.33928 0.34166 0.34411 0.36018 0.36126 0.36638 0.36776 0.81474 5.030698080e-17 0.00000000e+00 Linear search 1 2 0.00000132 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 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 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 2.80014 2.37271 3.80613 2.93234 2.08450 2.08824 2.83430 2.90056 2.08533 2.08198 2.92505 2.08301 2.08718 2.08659 2.08389 2.88783 2.88654 2.06117 3.07395 2.75553 2.06734 2.09070 2.75428 2.09293 2.06725 2.06204 2.35042 1.88889 2.04257 1.82404 1.98233 1.93766 1.92117 1.93794 1.86220 2.11835 1.97768 1.88967 1.90871 1.89888 1.92222 1.86286 1.90038 1.97016 1.90142 1.92357 1.92546 1.84223 1.96855 1.90032 1.91214 1.89622 1.92386 1.85931 1.80787 1.80153 1.84822 2.46956 1.66650 2.14446 2.14670 1.96540 2.08602 1.91364 2.06436 2.06824 2.01512 1.90813 2.08679 2.07066 2.06494 2.01535 2.13742 1.77551 2.19549 2.19598 0.22615 2.32033 -1.86439 -2.97413 -0.87995 1.21852 -0.02902 -3.10803 -2.21915 2.33484 0.05836 -3.08859 0.87560 -0.85360 -3.13008 0.00616 -0.69035 1.41769 -2.84199 -2.82506 -0.71702 1.30648 1.40000 -2.77514 -0.75164 0.28799 2.43007 -1.81271 1.02982 -1.07639 -3.10346 -1.07300 3.10397 1.07690 -3.10918 1.06780 -0.95927 -0.76331 1.34524 -2.90668 -2.93316 -0.82461 1.20666 1.32251 -2.85213 -0.82087 1.84001 -0.54417 -2.60983 1.28918 -0.24469 -2.62887 0.54525 -1.83356 -1.29366 2.61071 2.62582 0.24701 -3.13490 0.00111 2.69612 0.03538 -1.00495 2.61750 0.99762 -2.62502 -2.69727 -0.03673 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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2.07066 2.06494 2.01535 2.13742 1.77551 2.19549 2.19598 0.22615 2.32033 -1.86439 -2.97413 -0.87995 1.21851 -0.02902 -3.10803 -2.21915 2.33484 0.05836 -3.08858 0.87560 -0.85360 -3.13008 0.00616 -0.69035 1.41769 -2.84199 -2.82506 -0.71702 1.30648 1.40000 -2.77514 -0.75164 0.28799 2.43007 -1.81271 1.02982 -1.07639 -3.10346 -1.07300 3.10397 1.07690 -3.10918 1.06780 -0.95927 -0.76331 1.34524 -2.90668 -2.93316 -0.82461 1.20666 1.32251 -2.85213 -0.82087 1.84001 -0.54417 -2.60983 1.28918 -0.24469 -2.62887 0.54525 -1.83356 -1.29366 2.61071 2.62582 0.24701 -3.13490 0.00111 2.69612 0.03538 -1.00495 2.61750 0.99762 -2.62502 -2.69727 -0.03673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.401246e-15 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 24 1.4818 1.2556 2.0141 1.5517 1.1031 1.105 1.4998 1.5349 1.1035 1.1017 1.5479 1.1023 1.1045 1.1042 1.1027 1.5282 1.5275 1.0907 1.6267 1.4582 1.094 1.1063 1.4575 1.1075 1.0939 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 134.6692 108.2252 117.0308 104.51 113.5789 111.0196 110.0751 111.036 106.696 121.3724 113.3125 108.27 109.3609 108.7981 110.1353 106.7343 108.8839 112.8821 108.9436 110.2124 110.3207 105.552 112.7896 108.8805 109.5576 108.6456 110.2293 106.5305 103.5834 103.2198 105.8953 141.4951 95.4833 122.8687 122.997 112.6091 119.52 109.6437 118.2792 118.5014 115.4581 109.3279 119.5645 118.6401 118.3122 115.4709 122.4652 101.7294 125.7921 125.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 2 3 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 15 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 2 2 3 3 15 15 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 12.9575 132.9453 -106.8217 -170.405 -50.4173 69.8158 -1.6627 -178.0768 -127.1478 133.7764 3.3437 -176.963 50.1681 -48.9077 -179.3404 0.3529 -39.5539 81.2279 -162.8339 -161.8639 -41.0821 74.8561 80.2143 -159.0039 -43.0658 16.5005 139.2327 -103.8608 59.0042 -61.6725 -177.8153 -61.4786 177.8446 61.7018 -178.1428 61.1805 -54.9623 -43.7343 77.0766 -166.5404 -168.0576 -47.2467 69.1363 75.774 -163.4151 -47.0321 105.4249 -31.1785 -149.5321 73.8644 -14.0199 -150.6234 31.2407 -105.0554 -74.1211 149.5829 150.4484 14.1524 -179.6167 0.0639 154.4761 2.0272 -57.5794 149.9717 57.1592 -150.4027 -154.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0153412311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 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6.012841 5.281961 6.329453 6.023731 5.356719 6.458826 6.937985 2.275712 3.257962 1.093940 2.671406 2.198502 4.163570 3.680702 1.861560 0.000000 4.368294 5.208446 4.910959 6.616717 5.139911 5.315953 6.410159 7.038218 6.870235 7.388730 6.910629 6.872329 7.082152 8.109213 2.396310 2.275532 2.275208 2.633129 1.091185 2.616013 3.178930 3.181864 2.616339 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1591,-.0436;.9644,1.4291,.0872;.5332,-1.0514,-.1337;2.4334,1.046,-.2338;.6199,2.2189,-.6015;.8757,1.8388,1.1097;1.9708,-1.4784,-.1585;2.8491,-.3106,.3517;2.5499,1.0106,-1.3306;3.1057,1.8388,.1312;2.1588,-2.3856,.4387;2.2483,-1.743,-1.1943;2.7702,-.2641,1.4521;3.9103,-.5025,.1211;-1.7554,.5809,.0385;-2.2763,-.3486,1.134;-2.334,-.2244,-1.1235;-1.8256,1.6675,.1013;-3.2132,-.1409,.036;-2.5286,.0634,2.1155;-1.6776,-1.2788,1.1482;-1.7323,-1.1428,-1.2684;-2.6344,.2909,-2.0405;-4.1459,.4227,.091; 3.0609548 0.7644536 0.7002274 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 0.0000 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035972. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 1.64D+02 5.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.58D+01 7.97D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-01 8.79D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 4.00D-03 5.57D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 2.87D-05 4.88D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 1.66D-07 3.84D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 7.69D-10 2.46D-06. 17 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 3.49D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 2.27D-14 4.83D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 4.77D-16 6.51D-09. 1 vectors produced by pass 10 Test12= 1.71D-14 1.33D-09 XBig12= 1.65D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 515 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.483 -7.366 100.156 -1.128 1.047 86.352 155.071 -12.242 128.073 -2.038 2.614 101.288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H C C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00004 -0.00017 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00013 0.00000 0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 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C 13 0.8884 -0.4171 0.1919 0.3431 0.8809 0.326 -0.3051 -0.2238 0.9257 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 -0.3099 0.7194 -0.6216 0.9192 0.0597 -0.3892 0.2429 0.692 0.6798 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 H 1 0.2427 0.6417 0.7275 -0.4536 0.738 -0.4997 0.8575 0.2087 -0.4702 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.914 -0.0023 0.4057 -0.3097 -0.65 0.694 -0.2621 0.7599 0.5948 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.6128 0.7629 0.2059 -0.0819 -0.1978 0.9768 0.786 -0.6155 -0.0587 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 C 13 0.4383 0.7705 -0.4629 -0.1979 0.5851 0.7865 0.8768 -0.2531 0.4089 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.383 0.8933 0.2352 0.9051 -0.4138 0.0977 -0.1846 -0.1754 0.967 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.7219 -0.5199 0.4567 0.5319 0.8391 0.1145 -0.4427 0.1602 0.8822 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.8323 -0.2435 -0.498 0.4293 0.8515 0.3012 0.3507 -0.4645 0.8132 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.3272 0.4265 0.8432 0.7346 0.4465 -0.5109 -0.5944 0.7866 -0.1672 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.9989 0.0339 -0.0337 -0.0145 0.8863 0.4629 0.0456 -0.4618 0.8858 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.9991 0.0131 -0.0413 0.0432 -0.237 0.9705 -0.003 0.9714 0.2374 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 0.9257 0.3539 0.1336 -0.2867 0.426 0.8581 -0.2468 0.8326 -0.4958 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 C 13 0.7436 0.1133 -0.659 -0.4162 0.8497 -0.3236 0.5233 0.5149 0.679 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 -0.421 0.9069 -0.0134 0.9056 0.4195 -0.0624 0.051 0.0385 0.998 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 H 1 0.882 -0.4229 0.2079 -0.1826 0.1002 0.9781 0.4345 0.9006 -0.0112 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.7438 -0.2345 -0.6259 0.3433 0.9375 0.0567 0.5735 -0.257 0.7779 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 0.4082 0.9004 -0.1506 -0.4291 0.3348 0.8389 0.8058 -0.2778 0.523 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.8194 -0.1415 0.5555 0.3122 0.9229 -0.2253 -0.4809 0.358 0.8004 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 -0.4161 0.9092 0.0152 0.8896 0.4036 0.2137 -0.1882 -0.1024 0.9768 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 -7.59333244e-01 9.38905639e-01 9.57305492e-02 1.59483432e+02 -7.36618908e+00 1.00155727e+02 -1.12791672e+00 1.04725836e+00 8.63521836e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 1 6 1 1 1 1 1 0.000003996 -0.000006789 0.000004121 -0.000006082 0.000000667 -0.000002470 0.000000654 0.000006287 -0.000003742 -0.000000952 -0.000000745 -0.000000684 -0.000000647 0.000000331 0.000000423 -0.000000170 0.000000039 0.000000061 0.000000301 -0.000000159 -0.000001934 -0.000000011 0.000001094 0.000000287 -0.000000224 0.000000363 0.000000090 -0.000000321 0.000001181 0.000000114 0.000000602 0.000000567 0.000000388 0.000000700 0.000000236 0.000000575 0.000000041 0.000000760 0.000000081 0.000000128 0.000000835 -0.000000028 -0.000006551 0.000002619 0.000000846 0.000001591 -0.000003368 0.000003779 0.000002136 0.000000241 -0.000002817 0.000001447 -0.000000877 -0.000000401 0.000001137 0.000000361 -0.000000545 -0.000000969 -0.000000480 -0.000001001 -0.000003904 -0.000000270 -0.000000441 0.000006276 -0.000001925 0.000003321 0.000000107 -0.000000935 0.000000638 0.000000716 -0.000000033 -0.000000661 0.000006789 0.000002233 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) -0.0000 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035972. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 1.64D+02 5.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.58D+01 7.97D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-01 8.79D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 4.00D-03 5.57D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 2.87D-05 4.88D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 1.66D-07 3.84D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 7.69D-10 2.46D-06. 13 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 3.48D-12 1.58D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 1.67D-14 4.26D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 6.90D-16 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -388.708670777339 -388.766309267016 -0.057638489676 -388.844477685595 -0.078168418579 -388.856978847500 -0.012501161905 -388.860593310597 -0.003614463098 -388.864356401825 -0.003763091228 -388.866054185485 -0.001697783660 -388.867576579780 -0.001522394294 -388.868730673744 -0.001154093965 -388.869153878019 -0.000423204275 -388.869288888976 -0.000135010957 -388.869366026949 -0.000077137973 -388.869376525074 -0.000010498125 -388.869377463309 -0.000000938235 -388.869377572451 -0.000000109142 -388.869377588637 -0.000000016187 -388.869377593230 -0.000000004592 -388.869377594212 -0.000000000982 -388.869377594340 -0.000000000129 -388.869377594379 -0.000000000039 -388.869377594401 -0.000000000021 -388.869377594407 -0.000000000006 -388.869377594 22 -0.0000 3.841468676803e+02 -1.911072824608e+03 6.316053670960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122890 LenY= 3221074049 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035972. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 1.64D+02 5.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.58D+01 7.97D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-01 8.79D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 4.00D-03 5.57D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 2.87D-05 4.88D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 1.66D-07 3.84D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 7.69D-10 2.46D-06. 13 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 3.48D-12 1.58D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 1.67D-14 4.26D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 6.90D-16 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 511 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. 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821.11 940.67 1056.36 1179.90 1198.73 1200.80 1207.03 1307.76 1323.97 1327.13 1344.01 1355.80 1368.09 1513.91 1529.78 1551.45 1571.13 1619.52 1624.40 1646.96 1676.93 1679.53 1709.44 1732.99 1757.11 1791.88 1816.21 1825.77 1895.74 1938.96 1939.68 1975.91 1984.28 2087.70 2100.05 2105.31 2124.48 2134.38 2147.93 2864.83 4322.49 4346.18 4365.21 4379.91 4385.05 4393.22 4442.45 4452.50 4467.69 4482.75 4612.00 4619.41 4645.21 4661.35 0.210340 0.219934 0.220878 0.174623 -388.659038 -388.649443 -388.648499 -388.694754 138.011 37.076 97.353 0.000 0.000 0.000 0.889 2.981 40.593 0.889 2.981 29.663 136.233 31.114 27.097 1 0.593 1.985 6.522 2 0.601 1.959 3.766 3 0.618 1.903 2.672 4 0.633 1.855 2.235 5 0.657 1.780 1.807 6 0.668 1.747 1.666 7 0.691 1.677 1.428 8 0.751 1.510 1.034 9 0.762 1.481 0.982 10 0.819 1.337 0.764 11 0.856 1.249 0.657 12 0.927 1.095 0.503 0.477553e-80 -80.320979 -184.945888 0.268284e+17 16.428595 37.828237 0.115381e-93 -93.937866 -216.299931 1 0.978720e+01 0.990658 2.281075 2 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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)|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)|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) 0 1-A -388.8693776 0. 0. 0. 6.273E-9 4.186E-7 0.2103399 0.2199343 -388.6494433 -388.6484991 -388.6947545 C01 [X(C10H14)] -0.7594245 0.9388786 0.0961208 1.166639 0.1230192 -0.0346362 -1.1207675 0.1843651 0.0507607 -0.1563593 0.0423224 -0.1256271 -0.1348349 -0.0282669 0.0146591 0.2210929 0.330353 0.0014478 0.0732836 0.0183467 0.243484 -0.2040758 -0.3707299 -0.0550836 1.3456481 -0.7919516 -0.0527827 0.1517172 -0.0312337 -0.2684091 0.1591661 0.0263222 0.0090558 -0.1753969 -0.0255987 0.0167289 -0.0767137 -0.0231991 0.1149263 -0.0021887 0.0715994 -0.0451848 0.0185741 -0.1044303 0.0467334 -0.0271786 0.1153953 -0.0060756 -0.0095315 -0.0248137 0.0277645 -0.0372224 -0.0388348 -0.0421623 0.0079702 -0.1190486 -0.1051324 0.3918645 -0.043779 0.0305875 -0.5796258 0.3970186 0.0151651 -0.0737789 -0.0011747 0.1632419 -0.0781084 0.0539034 -0.0198646 0.169417 0.0091797 -0.0028295 0.0573936 -0.0076457 0.11016 0.0083805 0.0206513 0.0023383 0.0394428 0.0302224 -0.014619 0.0587622 0.0323915 -0.1476887 -0.1191677 -0.1137193 -0.021612 -0.0863308 -0.0791119 -0.0290982 -0.0264752 -0.0462555 0.0452464 -0.0095241 0.0317755 -0.0227434 0.0649958 -0.1244197 0.0628943 -0.0764309 0.1187683 0.0145886 -0.0591371 0.0562983 0.0394417 -0.0025857 0.0332907 -0.0314151 0.0742025 -0.093325 -0.1102114 0.054005 -0.0068052 0.0331833 -0.016587 -0.0034235 -0.0141729 -0.0409601 0.0017705 -0.1588295 -0.2536539 0.0495476 0.0118741 -0.0278703 0.0319381 -0.0022321 0.0111379 0.0001675 0.0532361 -1.5649944 0.028365 0.0355558 -0.3684625 -0.072541 0.0127108 0.0123438 0.0043528 -0.1855036 0.4792268 -0.0374512 -0.0322125 0.1771633 0.0244101 -0.1023684 -0.122237 0.0756041 0.1364829 0.4842478 -0.0464141 0.0071744 0.1793729 0.0186348 0.087735 0.1290491 -0.087469 0.1389601 0.1566041 0.0265092 -0.0022199 -0.0138973 -0.035629 -0.0016307 -0.0059031 -0.0016442 0.0007483 -0.6556273 -0.039447 0.0094248 0.2210254 -0.0419348 -0.0133903 0.0354663 -0.0071337 0.0915833 0.1195863 0.0171514 0.0259546 0.0610391 0.0692219 -0.0628815 0.0383471 -0.0191589 -0.0545237 0.0060835 0.0667442 -0.0569317 -0.0577665 0.0066868 0.055091 0.089167 -0.0373192 0.0191789 0.0041974 0.0605442 0.0714144 -0.0535574 0.0108777 -0.0556609 -0.095409 0.0325035 0.0186253 0.1166588 0.0209981 -0.0327185 0.0686228 0.0598551 0.0731615 -0.0390757 0.0307126 -0.0398169 -0.055816 0.0579971 0.004779 -0.0263241 0.1118213 0.0028152 0.0016811 0.002272 0.0513561 159.4791845|-7.3649919|100.1530214|-1.1377986|1.0674628|86.3542894 -0.000000020 0.000000020 -0.000000002 -0.000000369 0.000000229 0.000000006 0.000000309 0.000000109 0.000000047 -0.000000255 0.000000619 0.000000080 -0.000000555 0.000000118 -0.000000029 -0.000000529 0.000000228 -0.000000009 0.000000426 0.000000495 0.000000119 0.000000088 0.000000746 0.000000133 -0.000000196 0.000000622 0.000000087 -0.000000485 0.000000810 0.000000092 0.000000646 0.000000560 0.000000152 0.000000546 0.000000545 0.000000140 0.000000027 0.000000750 0.000000127 0.000000150 0.000001027 0.000000186 -0.000000141 -0.000000509 -0.000000097 0.000000063 -0.000000623 -0.000000099 0.000000130 -0.000000694 -0.000000104 -0.000000436 -0.000000527 -0.000000127 0.000000058 -0.000000905 -0.000000148 -0.000000092 -0.000000668 -0.000000119 0.000000315 -0.000000461 -0.000000048 0.000000385 -0.000000537 -0.000000056 0.000000032 -0.000000799 -0.000000130 -0.000000099 -0.000001156 -0.000000202 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1592,-.0435;.9644,1.429,.089;.5332,-1.0513,-.1351;2.4333,1.0463,-.2327;.6198,2.2197,-.5987;.8757,1.8373,1.112;1.9707,-1.4782,-.1606;2.8492,-.311,.3511;2.5498,1.0124,-1.3295;3.1057,1.8386,.1334;2.1588,-2.3861,.4355;2.2483,-1.7415,-1.1968;2.7703,-.2659,1.4515;3.9103,-.5027,.1202;-1.7554,.5808,.0393;-2.2762,-.35,1.1336;-2.3341,-.2229,-1.1237;-1.8256,1.6674,.1035;-3.2132,-.141,.036;-2.5284,.0607,2.1157;-1.6775,-1.2803,1.1466;-1.7324,-1.1412,-1.2699;-2.6346,.2935,-2.04;-4.1459,.4226,.0918; Gaussian 16 GINC-N6033 ZW519 D-TS-BCB-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 66 C1[X(C10H14)] 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1592,-.0435;.9644,1.429,.089;.5332,-1.0513,-.1351;2.4333,1.0463,-.2327;.6198,2.2197,-.5987;.8757,1.8373,1.112;1.9707,-1.4782,-.1606;2.8492,-.311,.3511;2.5498,1.0124,-1.3295;3.1057,1.8386,.1334;2.1588,-2.3861,.4355;2.2483,-1.7415,-1.1968;2.7703,-.2659,1.4515;3.9103,-.5027,.1202;-1.7554,.5808,.0393;-2.2762,-.35,1.1336;-2.3341,-.2229,-1.1237;-1.8256,1.6674,.1035;-3.2132,-.141,.036;-2.5284,.0607,2.1157;-1.6775,-1.2803,1.1466;-1.7324,-1.1412,-1.2699;-2.6346,.2935,-2.04;-4.1459,.4226,.0918; D-TS-BCB-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 24 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 12 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 12.0000000 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 0 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9544747.1.houk_pod_xgold.q/Gau-27730.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 24 1.4818 1.2556 2.0141 1.5517 1.1031 1.105 1.4998 1.5349 1.1035 1.1017 1.5479 1.1023 1.1045 1.1042 1.1027 1.5282 1.5275 1.0907 1.6267 1.4582 1.094 1.1063 1.4575 1.1075 1.0939 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 134.6692 108.2252 117.0308 104.51 113.5789 111.0196 110.0751 111.036 106.696 121.3724 113.3125 108.27 109.3609 108.7981 110.1353 106.7343 108.8839 112.8821 108.9436 110.2124 110.3207 105.552 112.7896 108.8805 109.5576 108.6456 110.2293 106.5305 103.5834 103.2198 105.8953 141.4951 95.4833 122.8687 122.997 112.6091 119.52 109.6437 118.2792 118.5014 115.4581 109.3279 119.5645 118.6401 118.3122 115.4709 122.4652 101.7294 125.7921 125.8206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 2 3 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 15 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 2 2 3 3 15 15 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 24 12.9575 132.9453 -106.8217 -170.405 -50.4173 69.8158 -1.6627 -178.0768 -127.1478 133.7764 3.3437 -176.963 50.1681 -48.9077 -179.3404 0.3529 -39.5539 81.2279 -162.8339 -161.8639 -41.0821 74.8561 80.2143 -159.0039 -43.0658 16.5005 139.2327 -103.8608 59.0042 -61.6725 -177.8153 -61.4786 177.8446 61.7018 -178.1428 61.1805 -54.9623 -43.7343 77.0766 -166.5404 -168.0576 -47.2467 69.1363 75.774 -163.4151 -47.0321 105.4249 -31.1785 -149.5321 73.8644 -14.0199 -150.6234 31.2407 -105.0554 -74.1211 149.5829 150.4484 14.1524 -179.6167 0.0639 154.4761 2.0272 -57.5794 149.9717 57.1592 -150.4027 -154.5425 -2.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02369 0.00031 0.00332 0.00380 0.00589 0.00928 0.01329 0.01539 0.01578 0.02433 0.02504 0.02796 0.02894 0.02915 0.03400 0.03425 0.03848 0.03862 0.03976 0.04075 0.04338 0.04516 0.05084 0.05170 0.05528 0.05562 0.06336 0.07021 0.07094 0.07461 0.08186 0.08399 0.08437 0.08993 0.10018 0.10275 0.10813 0.11265 0.14981 0.15943 0.20008 0.20150 0.21190 0.21537 0.24658 0.25725 0.26639 0.29945 0.31047 0.31570 0.32085 0.32770 0.32982 0.33144 0.33359 0.33530 0.33735 0.33885 0.33928 0.34166 0.34411 0.36018 0.36126 0.36638 0.36776 0.81474 R3 R19 D55 D58 D50 1 0.84174 -0.23116 0.13938 -0.13689 -0.13535 D51 A42 A38 A29 R2 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000139 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 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 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 2.80014 2.37271 3.80613 2.93234 2.08450 2.08824 2.83430 2.90056 2.08533 2.08198 2.92505 2.08301 2.08718 2.08659 2.08389 2.88783 2.88654 2.06117 3.07395 2.75553 2.06734 2.09070 2.75428 2.09293 2.06725 2.06204 2.35042 1.88889 2.04257 1.82404 1.98233 1.93766 1.92117 1.93794 1.86220 2.11835 1.97768 1.88967 1.90871 1.89888 1.92222 1.86286 1.90038 1.97016 1.90142 1.92357 1.92546 1.84223 1.96855 1.90032 1.91214 1.89622 1.92386 1.85931 1.80787 1.80153 1.84822 2.46956 1.66650 2.14446 2.14670 1.96540 2.08602 1.91364 2.06436 2.06824 2.01512 1.90813 2.08679 2.07066 2.06494 2.01535 2.13742 1.77551 2.19549 2.19598 0.22615 2.32033 -1.86439 -2.97413 -0.87995 1.21852 -0.02902 -3.10803 -2.21915 2.33484 0.05836 -3.08859 0.87560 -0.85360 -3.13008 0.00616 -0.69035 1.41769 -2.84199 -2.82506 -0.71702 1.30648 1.40000 -2.77514 -0.75164 0.28799 2.43007 -1.81271 1.02982 -1.07639 -3.10346 -1.07300 3.10397 1.07690 -3.10918 1.06780 -0.95927 -0.76331 1.34524 -2.90668 -2.93316 -0.82461 1.20666 1.32251 -2.85213 -0.82087 1.84001 -0.54417 -2.60983 1.28918 -0.24469 -2.62887 0.54525 -1.83356 -1.29366 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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 2.80014 2.37271 3.80613 2.93234 2.08450 2.08824 2.83430 2.90056 2.08533 2.08198 2.92505 2.08301 2.08718 2.08659 2.08389 2.88783 2.88654 2.06117 3.07395 2.75553 2.06734 2.09070 2.75428 2.09293 2.06725 2.06204 2.35042 1.88889 2.04257 1.82404 1.98233 1.93766 1.92117 1.93794 1.86220 2.11835 1.97768 1.88967 1.90871 1.89888 1.92222 1.86286 1.90038 1.97016 1.90142 1.92357 1.92546 1.84223 1.96855 1.90032 1.91214 1.89622 1.92386 1.85931 1.80787 1.80152 1.84822 2.46956 1.66650 2.14446 2.14670 1.96540 2.08602 1.91364 2.06436 2.06824 2.01512 1.90813 2.08679 2.07066 2.06494 2.01535 2.13742 1.77551 2.19549 2.19598 0.22615 2.32033 -1.86439 -2.97413 -0.87995 1.21851 -0.02902 -3.10803 -2.21915 2.33484 0.05836 -3.08858 0.87560 -0.85360 -3.13008 0.00616 -0.69035 1.41769 -2.84199 -2.82506 -0.71702 1.30648 1.40000 -2.77514 -0.75164 0.28799 2.43007 -1.81271 1.02982 -1.07639 -3.10346 -1.07300 3.10397 1.07690 -3.10918 1.06780 -0.95927 -0.76331 1.34524 -2.90668 -2.93316 -0.82461 1.20666 1.32251 -2.85213 -0.82087 1.84001 -0.54417 -2.60983 1.28918 -0.24469 -2.62887 0.54525 -1.83356 -1.29366 2.61071 2.62582 0.24701 -3.13490 0.00111 2.69612 0.03538 -1.00495 2.61750 0.99762 -2.62502 -2.69727 -0.03673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.106973e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 24 1.4818 1.2556 2.0141 1.5517 1.1031 1.105 1.4998 1.5349 1.1035 1.1017 1.5479 1.1023 1.1045 1.1042 1.1027 1.5282 1.5275 1.0907 1.6267 1.4582 1.094 1.1063 1.4575 1.1075 1.0939 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 16 16 17 18 15 15 19 19 20 15 15 19 19 22 15 16 16 17 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 15 15 16 16 16 16 16 17 17 17 17 17 19 19 19 19 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 17 18 19 17 18 18 19 20 21 20 21 21 22 23 22 23 23 24 17 24 24 134.6692 108.2252 117.0308 104.51 113.5789 111.0196 110.0751 111.036 106.696 121.3724 113.3125 108.27 109.3609 108.7981 110.1353 106.7343 108.8839 112.8821 108.9436 110.2124 110.3207 105.552 112.7896 108.8805 109.5576 108.6456 110.2293 106.5305 103.5834 103.2198 105.8953 141.4951 95.4833 122.8687 122.997 112.6091 119.52 109.6437 118.2792 118.5014 115.4581 109.3279 119.5645 118.6401 118.3122 115.4709 122.4652 101.7294 125.7921 125.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 2 3 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 17 17 18 18 1 1 16 16 18 18 1 18 20 20 21 21 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 15 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 2 2 3 3 15 15 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 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 19 16 17 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 20 21 20 21 20 21 22 23 22 23 22 23 24 24 17 24 17 24 16 24 16 12.9575 132.9453 -106.8217 -170.405 -50.4173 69.8158 -1.6627 -178.0768 -127.1478 133.7764 3.3437 -176.963 50.1681 -48.9077 -179.3404 0.3529 -39.5539 81.2279 -162.8339 -161.8639 -41.0821 74.8561 80.2143 -159.0039 -43.0658 16.5005 139.2327 -103.8608 59.0042 -61.6725 -177.8153 -61.4786 177.8446 61.7018 -178.1428 61.1805 -54.9623 -43.7343 77.0766 -166.5404 -168.0576 -47.2467 69.1363 75.774 -163.4151 -47.0321 105.4249 -31.1785 -149.5321 73.8644 -14.0199 -150.6234 31.2407 -105.0554 -74.1211 149.5829 150.4484 14.1524 -179.6167 0.0639 154.4761 2.0272 -57.5794 149.9717 57.1592 -150.4027 -154.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 220 A 210 A 210 348 220 37 37 506.4665535715 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0153413341 0.000000 1.481769 0.000000 1.255584 2.527454 0.000000 2.399098 1.551726 2.831943 0.000000 2.172563 1.103068 3.304761 2.190815 0.000000 2.142760 1.105049 3.164909 2.204542 1.771519 0.000000 2.405575 3.086629 1.499845 2.567568 3.961231 3.716391 0.000000 2.707328 2.578552 2.479558 1.534908 3.503777 3.014758 1.547872 0.000000 2.800966 2.167766 3.122768 1.103510 2.390884 3.073088 2.811494 2.159923 0.000000 3.350152 2.180642 3.878330 1.101738 2.619338 2.435294 3.517951 2.175782 1.769658 0.000000 3.239892 4.012788 2.179509 3.507626 4.965049 4.465634 1.102284 2.188589 3.849378 4.340094 0.000000 3.014560 3.654270 2.131900 2.955575 4.324366 4.474608 1.104489 2.191623 2.773464 3.914260 1.757202 0.000000 2.993141 2.826819 2.852876 2.161485 3.873809 2.851040 2.169787 1.104178 3.068671 2.505836 2.429314 3.076229 0.000000 3.760282 3.522930 3.430892 2.169151 4.330732 3.958279 2.189152 1.102749 2.499573 2.475704 2.591226 2.455862 1.768660 0.000000 2.014117 2.849404 2.816339 4.223304 2.955442 3.106840 4.261908 4.700503 4.538106 5.022113 4.927598 4.790649 4.815961 5.768946 0.000000 2.799595 3.841587 3.161349 5.098678 4.241647 3.836658 4.580889 5.184930 5.586883 5.895438 4.929795 5.276145 5.057224 6.270833 1.528172 0.000000 2.792315 3.883184 3.143968 5.013295 3.868761 4.421040 4.586366 5.389687 5.041863 5.951599 5.224629 4.827977 5.717347 6.373196 1.527490 2.261558 0.000000 2.539623 2.800209 3.607222 4.317148 2.603551 2.888498 4.937328 5.082246 4.650467 4.934446 5.693634 5.468801 5.165042 6.132741 1.090723 2.309588 2.310317 0.000000 3.439542 4.463118 3.859147 5.776231 4.546134 4.668023 5.357221 6.072894 6.033761 6.622436 5.835989 5.823112 6.149881 7.133131 1.626662 1.458162 1.457504 2.280326 0.000000 3.490478 4.263746 3.959295 5.577217 4.684108 3.968900 5.271844 5.671896 6.209919 6.231725 5.548019 6.085795 5.350154 6.764355 2.275878 1.093992 3.257532 2.669157 2.198768 0.000000 2.657022 3.929167 2.565612 4.920801 4.535813 4.029837 3.880414 4.697114 5.408979 5.799420 4.055365 4.595181 4.572141 5.734233 2.167034 1.106349 2.589084 3.130315 2.211301 1.860472 0.000000 2.641414 3.965496 2.535478 4.818146 4.156789 4.620316 3.880388 4.930283 4.793600 5.852862 4.427179 4.026363 5.333524 5.846378 2.163260 2.588091 1.107530 3.127759 2.213224 3.679683 2.421116 0.000000 3.479814 4.332933 3.933402 5.432955 4.047028 4.963941 5.280160 6.012841 5.281961 6.329453 6.023731 5.356719 6.458826 6.937985 2.275712 3.257962 1.093940 2.671406 2.198502 4.163570 3.680702 1.861560 0.000000 4.368294 5.208446 4.910959 6.616717 5.139911 5.315953 6.410159 7.038218 6.870235 7.388730 6.910629 6.872329 7.082152 8.109213 2.396310 2.275532 2.275208 2.633129 1.091185 2.616013 3.178930 3.181864 2.616339 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1591,-.0436;.9644,1.4291,.0872;.5332,-1.0514,-.1337;2.4334,1.046,-.2338;.6199,2.2189,-.6015;.8757,1.8388,1.1097;1.9708,-1.4784,-.1585;2.8491,-.3106,.3517;2.5499,1.0106,-1.3306;3.1057,1.8388,.1312;2.1588,-2.3856,.4387;2.2483,-1.743,-1.1943;2.7702,-.2641,1.4521;3.9103,-.5025,.1211;-1.7554,.5809,.0385;-2.2763,-.3486,1.134;-2.334,-.2244,-1.1235;-1.8256,1.6675,.1013;-3.2132,-.1409,.036;-2.5286,.0634,2.1155;-1.6776,-1.2788,1.1482;-1.7323,-1.1428,-1.2684;-2.6344,.2909,-2.0405;-4.1459,.4227,.091; 3.0609548 0.7644536 0.7002274 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -388.869377594402 -388.869377594 1 0.0000 3.841468674421e+02 -1.911072824707e+03 6.316053674331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122890 LenY= 3221074049 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035972. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 1.64D+02 5.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.58D+01 7.97D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-01 8.79D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 4.00D-03 5.57D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 2.87D-05 4.88D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 1.66D-07 3.84D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 7.69D-10 2.46D-06. 13 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 3.48D-12 1.58D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 1.64D-14 4.72D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 1.42D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 510 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. 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