Gaussian 16 GINC-N7637 ZW519 E-TS-housan-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 49 49 282 (5D, 7F) def2SVP 93 93 93 93 93 93 93 C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] 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;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3571,1.0595,-.5034;-1.8383,-.3861,-.4288;-1.5677,1.7215,-.0731;-2.5205,1.3643,-1.546;-2.4076,-1.0532,.8218;-2.0022,-.6162,1.7511;-2.3149,-2.1445,.8201;-1.9702,-.9846,-1.3391;-3.6762,-.5244,.3372;-3.6882,.9637,.2799;-3.6346,1.4463,1.2725;-4.5504,1.3766,-.2589;-4.3877,-1.1483,-.2071;-.0482,-.296,-.3558;.5078,-1.6849,-.2981;.4043,.8758,-.3629;2.0163,-1.7437,-.5362;.2693,-2.1265,.6868;-.0097,-2.3196,-1.039;1.4155,1.9347,-.3444;2.9001,-1.0369,.5105;2.2997,-2.8084,-.5723;2.2351,-1.3384,-1.5388;2.6026,1.5931,.5723;1.7826,2.0991,-1.3734;.9905,2.9007,-.0203;3.4409,.3696,.1847;2.3752,-1.0101,1.4821;3.7812,-1.6772,.6753;3.2666,2.4738,.5907;2.2308,1.4677,1.6037;3.6934,.4238,-.8898;4.4018,.4733,.7147; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525699.1.houk_pod_gold.q/Gau-23312.inp" -scrdir="/work/9525699.1.houk_pod_gold.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 E-TS-housan-cyclooctyne-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 30 31 32 33 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R33 R34 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 15 16 17 17 17 20 20 20 21 21 21 24 24 24 27 27 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.5377 1.1164 1.0985 1.5474 1.5274 1.0973 1.7939 1.104 1.0953 1.4573 1.4892 1.0917 1.105 1.0974 1.4971 1.2562 1.5283 1.1055 1.1043 1.4643 1.5415 1.1024 1.1034 1.5383 1.1048 1.104 1.5417 1.1047 1.1016 1.5329 1.1031 1.1036 1.1051 1.1023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 14 17 17 18 14 15 15 15 21 21 22 16 16 16 24 24 25 17 17 17 27 27 28 20 20 20 27 27 30 21 21 21 24 24 32 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 18 19 18 19 19 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 107.4693 110.9238 101.9743 107.8437 116.7312 111.6945 108.9363 115.5882 106.9445 113.3411 111.1358 100.4343 112.2995 113.7238 83.9005 111.3856 117.1224 115.766 112.4813 121.7151 123.1403 94.2675 112.7021 113.8313 113.671 113.6541 108.3472 109.0005 113.9553 137.0439 113.3461 108.9558 109.4686 109.6568 109.6293 105.4829 157.4023 116.2623 107.221 108.8478 108.5249 109.5685 105.9053 112.3284 108.9849 111.7495 109.3733 108.4482 105.7278 118.4204 109.6246 107.0765 109.2985 106.3386 105.223 116.6512 107.2884 108.7947 108.1965 109.2648 106.1347 118.8741 109.2939 106.8573 109.3692 106.2627 105.2891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D99 D100 D101 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 2 15 14 14 14 18 18 18 19 19 19 14 14 14 15 15 15 22 22 22 23 23 23 16 16 16 25 25 25 26 26 26 17 17 17 28 28 28 29 29 29 20 20 20 30 30 30 31 31 31 1 1 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 18 19 17 18 19 20 20 21 22 23 21 22 23 21 22 23 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 21 32 33 21 32 33 21 32 33 96.971 -134.0736 -23.2303 -145.3678 -16.4124 94.4308 -26.313 102.6424 -146.5143 -10.4309 107.4496 -128.6465 -127.2006 -9.3201 114.5838 108.0766 -134.0429 -10.1389 -67.8091 164.5486 49.0452 161.9983 34.356 -81.1473 49.7702 -77.8721 166.6246 -179.3374 0.8067 61.8796 -117.9764 -58.3266 121.8175 -62.4997 99.5368 49.4641 -148.4994 -175.9348 -13.8983 50.4702 -66.6124 168.8306 -111.2702 131.6472 7.0903 167.5496 -70.0633 44.8212 -12.6436 109.7435 -135.3721 -179.9661 0.2338 63.9457 -174.4634 -60.3231 -58.0513 63.5396 177.6799 -173.4147 -51.8239 62.3164 -37.1431 84.225 -159.2951 -99.74 26.5527 140.2035 139.3622 -94.3451 19.3057 24.1577 150.4505 -95.8988 63.1741 -175.35 -60.9337 -57.9715 63.5044 177.9207 -172.8189 -51.343 63.0733 89.5789 -36.8852 -150.3385 -36.8703 -163.3344 83.2123 -149.9847 83.5511 -29.9021 -78.2961 48.1323 161.3179 160.707 -72.8646 40.3211 45.5712 171.9996 -74.8147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 295 A 282 A 465 295 799.6602740532 33 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 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.20916 0.00116 0.00144 0.00162 0.00175 0.00237 0.00314 0.00427 0.00542 0.00960 0.01055 0.02121 0.02232 0.02517 0.02576 0.02749 0.03475 0.03550 0.03697 0.03805 0.03830 0.03841 0.03930 0.04005 0.04119 0.04223 0.04445 0.04517 0.04692 0.04722 0.05086 0.05270 0.05735 0.06109 0.06319 0.06400 0.06777 0.07177 0.07420 0.07662 0.07827 0.07943 0.08166 0.08231 0.08329 0.08681 0.09195 0.09467 0.10199 0.10292 0.11190 0.11388 0.11924 0.12642 0.15996 0.16326 0.17254 0.18327 0.20083 0.20722 0.24407 0.25233 0.26788 0.26973 0.27251 0.27883 0.28826 0.29289 0.30145 0.31759 0.32359 0.32877 0.32925 0.33065 0.33087 0.33189 0.33254 0.33280 0.33407 0.33436 0.33538 0.33669 0.33806 0.33897 0.34131 0.34342 0.34606 0.34804 0.35589 0.35946 0.36250 0.36746 0.83502 9.714451465e-17 0.00000000e+00 Linear search 1 2 0.00001228 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 R33 R34 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 A63 A64 A65 A66 A67 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 D99 D100 D101 2.89184 2.08934 2.07520 2.91654 2.84618 2.06709 3.76276 2.08540 2.06964 2.77342 2.84176 2.06248 2.08929 2.07544 2.81139 2.35026 2.89420 2.08780 2.08518 2.76038 2.91390 2.08352 2.08503 2.90796 2.08657 2.08541 2.92216 2.08735 2.08143 2.90228 2.08413 2.08513 2.08798 2.08218 1.92404 1.94309 1.73432 1.87910 2.01727 1.96386 1.91658 2.06618 1.84757 2.04225 1.89898 1.65562 1.98563 1.99687 1.42123 1.94348 2.05654 2.00863 1.96623 2.12716 2.15938 1.66799 1.98852 1.97255 1.98819 1.96423 1.87951 1.85466 1.98525 2.44301 1.95661 1.90139 1.92693 1.91570 1.91553 1.84428 2.80442 2.03235 1.87216 1.89895 1.89369 1.90870 1.84922 1.93516 1.90553 1.95239 1.91201 1.90680 1.84983 2.07375 1.91191 1.86183 1.90918 1.85579 1.83547 2.02613 1.87735 1.89938 1.89534 1.90478 1.85317 2.07414 1.91003 1.86376 1.90949 1.85402 1.83671 1.48732 -2.38697 -0.55978 -2.71164 -0.30274 1.52445 -0.63884 1.77006 -2.68594 -0.05143 2.03018 -2.10015 -2.10892 -0.02731 2.12555 2.00584 -2.19573 -0.04287 -1.06265 2.95939 0.97439 2.80046 0.53932 -1.44569 0.95207 -1.30907 2.98910 3.09908 -0.02301 1.04020 -2.08189 -1.06633 2.09477 -1.07333 1.81482 0.88872 -2.50632 -3.04579 -0.15764 0.78450 -1.29737 2.83990 -2.09821 2.10310 -0.04281 2.91552 -1.24391 0.77397 -0.25383 1.86993 -2.39538 3.04162 -0.07086 1.04720 -3.11163 -1.11853 -1.06834 1.05601 3.04911 -3.08799 -0.96364 1.02946 -0.44766 1.66047 -2.58092 -1.68103 0.52995 2.50803 2.48919 -1.58302 0.39506 0.47970 2.69068 -1.61443 0.99229 3.11863 -1.16395 -1.11200 1.01434 3.01495 -3.13129 -1.00495 0.99566 1.65964 -0.55033 -2.52994 -0.55263 -2.76260 1.54098 -2.52632 1.54690 -0.43272 -1.42672 0.78350 2.75787 2.73969 -1.33328 0.64110 0.72671 2.93693 -1.37188 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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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1.91201 1.90680 1.84983 2.07375 1.91191 1.86183 1.90918 1.85579 1.83547 2.02613 1.87735 1.89938 1.89534 1.90478 1.85317 2.07413 1.91003 1.86376 1.90949 1.85402 1.83671 1.48731 -2.38697 -0.55979 -2.71164 -0.30274 1.52444 -0.63885 1.77005 -2.68595 -0.05143 2.03019 -2.10014 -2.10892 -0.02730 2.12555 2.00585 -2.19572 -0.04287 -1.06265 2.95939 0.97439 2.80046 0.53932 -1.44569 0.95207 -1.30907 2.98911 3.09906 -0.02303 1.04019 -2.08191 -1.06634 2.09475 -1.07332 1.81482 0.88872 -2.50632 -3.04578 -0.15764 0.78450 -1.29738 2.83990 -2.09821 2.10310 -0.04281 2.91551 -1.24391 0.77396 -0.25384 1.86992 -2.39539 3.04163 -0.07086 1.04720 -3.11163 -1.11854 -1.06834 1.05601 3.04910 -3.08799 -0.96364 1.02946 -0.44766 1.66047 -2.58092 -1.68103 0.52995 2.50803 2.48919 -1.58302 0.39506 0.47970 2.69068 -1.61443 0.99229 3.11863 -1.16395 -1.11200 1.01434 3.01494 -3.13129 -1.00495 0.99565 1.65965 -0.55032 -2.52993 -0.55262 -2.76259 1.54098 -2.52632 1.54690 -0.43271 -1.42672 0.78350 2.75787 2.73969 -1.33328 0.64110 0.72671 2.93693 -1.37188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000060 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.381401e-12 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 R33 R34 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 15 16 17 17 17 20 20 20 21 21 21 24 24 24 27 27 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.5303 1.1056 1.0981 1.5434 1.5061 1.0939 1.9912 1.1035 1.0952 1.4676 1.5038 1.0914 1.1056 1.0983 1.4877 1.2437 1.5315 1.1048 1.1034 1.4607 1.542 1.1026 1.1034 1.5388 1.1042 1.1036 1.5463 1.1046 1.1014 1.5358 1.1029 1.1034 1.1049 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 14 17 17 18 14 15 15 15 21 21 22 16 16 16 24 24 25 17 17 17 27 27 28 20 20 20 27 27 30 21 21 21 24 24 32 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 18 19 18 19 19 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 110.2393 111.3307 99.3689 107.6642 115.5809 112.5209 109.8121 118.3833 105.8578 117.0123 108.8036 94.86 113.768 114.4122 81.4302 111.3532 117.8311 115.0862 112.6569 121.8775 123.7232 95.5689 113.9336 113.0186 113.9148 112.5423 107.6882 106.2641 113.7466 139.9744 112.1054 108.9417 110.4047 109.7613 109.7517 105.6697 160.6813 116.445 107.2667 108.8017 108.5002 109.3604 105.9524 110.8767 109.1788 111.8634 109.5501 109.2515 105.9876 118.8171 109.5443 106.6752 109.3879 106.3291 105.1649 116.0885 107.5643 108.8264 108.5951 109.136 106.1786 118.8392 109.4365 106.7858 109.406 106.2275 105.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 2 15 14 14 14 18 18 18 19 19 19 14 14 14 15 15 15 22 22 22 23 23 23 16 16 16 25 25 25 26 26 26 17 17 17 28 28 28 29 29 29 20 20 20 30 30 30 31 31 1 1 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 18 19 17 18 19 20 20 21 22 23 21 22 23 21 22 23 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 21 32 33 21 32 33 21 32 85.2171 -136.7631 -32.0729 -155.3654 -17.3456 87.3446 -36.6031 101.4167 -153.8931 -2.9469 116.3208 -120.3296 -120.8324 -1.5646 121.785 114.9263 -125.806 -2.4564 -60.8854 169.5608 55.8281 160.4545 30.9006 -82.832 54.5495 -75.0044 171.263 177.5642 -1.3184 59.5992 -119.2835 -61.0961 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0265265464 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 0 0 0 0 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1.487723 0.000000 2.929370 2.739715 2.434217 3.220071 3.712392 3.651796 4.282217 3.225836 4.528794 4.354953 4.734182 5.145986 5.379593 1.243706 2.567854 0.000000 5.306311 4.222233 5.196490 5.643213 4.728749 4.857193 4.544595 4.178448 5.939626 6.481162 6.994580 7.316804 6.479502 2.504756 1.531542 3.091104 0.000000 4.333428 3.040109 4.355644 5.011560 2.916515 2.982901 2.581128 3.281164 4.304189 5.105726 5.511308 6.051421 4.864329 2.121563 1.104817 3.171328 2.170352 0.000000 4.200006 2.793066 4.531235 4.540007 3.272302 3.840691 2.911980 2.416777 4.277722 5.109399 5.822265 5.833131 4.582305 2.139058 1.103432 3.302074 2.169194 1.759748 0.000000 3.973947 4.126979 3.214843 4.111635 5.063983 4.836677 5.686445 4.623027 5.819810 5.402031 5.624659 6.130549 6.722175 2.666346 3.791424 1.460732 3.843233 4.367853 4.605806 0.000000 5.842214 5.011178 5.440615 6.267296 5.405837 5.222447 5.376244 5.243087 6.697784 7.046724 7.359127 7.966514 7.406023 3.101740 2.612795 3.210637 1.541968 2.884771 3.544302 3.458255 0.000000 6.152726 4.915776 6.136821 6.519551 5.231648 5.414018 4.823075 4.762161 6.478718 7.208546 7.743057 8.042092 6.900358 3.429205 2.136274 4.157974 1.102553 2.468805 2.433074 4.938406 2.161528 0.000000 5.438956 4.473671 5.377994 5.560379 5.269609 5.522637 5.167594 4.253604 6.311249 6.739722 7.354270 7.464062 6.799983 2.778547 2.156907 3.170505 1.103352 3.073343 2.481809 3.779082 2.173262 1.761163 0.000000 5.228537 5.121793 4.438671 5.525633 5.791428 5.405497 6.247154 5.633986 6.797326 6.562185 6.682689 7.404202 7.715264 3.361560 4.021321 2.470581 3.625060 4.419695 5.006644 1.538824 2.653487 4.606044 3.749953 0.000000 4.421034 4.618566 3.808399 4.285552 5.759540 5.690423 6.354911 4.908246 6.389466 5.929000 6.277173 6.519180 7.205454 3.211950 4.269766 2.100628 4.154532 5.035154 4.926723 1.104163 3.932172 5.234905 3.787445 2.173547 0.000000 3.904312 4.420074 2.959214 4.061697 5.277884 4.927808 6.053208 5.068860 5.878374 5.211920 5.265466 5.900220 6.849475 3.347572 4.624484 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4.597430 5.518208 6.062975 2.146768 3.531059 5.541571 4.603754 1.102872 2.460727 2.452316 2.157616 3.681207 4.156858 0.000000 5.234793 5.111050 4.375700 5.731018 5.506260 4.936079 5.963563 5.780259 6.594050 6.398611 6.368667 7.329215 7.565693 3.497581 4.100101 2.767621 3.895325 4.220037 5.168397 2.163639 2.792578 4.795195 4.300213 1.103402 3.075180 2.468682 2.165010 2.439462 3.575861 1.764076 0.000000 6.065819 5.605681 5.593740 6.145598 6.472721 6.403722 6.674421 5.716474 7.497969 7.515792 7.912849 8.268036 8.219225 3.663927 3.786664 3.189400 2.751774 4.507605 4.518712 2.758615 2.179243 3.574082 2.368932 2.169614 2.616875 3.780963 1.104913 3.064319 2.663661 2.597957 3.070620 0.000000 6.987246 6.532678 6.345181 7.273393 7.100126 6.783320 7.273009 6.844513 8.284736 8.320195 8.522343 9.193978 9.098574 4.564490 4.560480 4.082690 3.474515 4.925837 5.486005 3.477574 2.142276 4.096211 3.577465 2.125698 3.719221 4.266748 1.101844 2.666697 2.220992 2.293286 2.575658 1.753502 0.000000 C13H20 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 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0345,.8209;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7393;-.0372,-2.308,-.9813;1.4644,1.9861,-.2605;2.9411,-1.0535,.4741;2.2697,-2.8819,-.463;2.2378,-1.486,-1.5363;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; 1.5249919 0.4353459 0.3627152 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 1 0.7283 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.87D+02 7.22D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.49D+01 4.25D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.64D-01 1.16D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.14D-02 1.23D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-04 7.32D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 9.91D-07 9.09D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 8.33D-09 8.09D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 5.87D-11 7.14D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 4.19D-13 4.52D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.35D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.72D-15 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.890 13.952 140.809 -5.299 -0.988 106.724 186.621 21.163 159.952 -6.876 -2.085 130.626 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 30 31 32 33 C C H H C H H H C C H H H C C C C H H C C H H C H H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.06631 0.01959 0.00384 -0.00067 -0.01969 0.00680 0.00033 0.00491 0.14115 -0.02867 0.01042 0.00068 -0.01156 0.12773 -0.06874 -0.23031 0.00699 0.00214 0.00180 0.01635 -0.00009 0.00018 -0.00008 -0.04500 -0.00235 -0.01387 0.00090 -0.00006 -0.00041 -0.00139 0.00043 -0.00005 0.00002 37.27419 11.01289 8.58828 -1.50179 -11.06560 15.19812 0.73868 10.97628 79.33896 -16.11270 23.27899 1.52546 -25.82948 71.79818 -38.63578 -129.45681 3.92999 4.77841 4.01437 9.18815 -0.04866 0.39301 -0.17586 -25.29645 -5.26158 -30.99798 0.50339 -0.14020 -0.91778 -3.10063 0.96627 -0.12292 0.04265 13.30036 3.92967 3.06451 -0.53588 -3.94848 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0.002305 0.011786 0.003119 -0.012998 -0.603441 -0.001470 0.002044 0.000538 0.012531 0.004414 -0.003436 -0.064157 -0.000828 0.001608 -0.003704 -0.000543 -0.001572 0.000041 0.001236 -0.035547 0.005457 -0.002021 -0.001990 -0.001916 -0.000565 -0.002607 -0.005017 0.001245 -0.001016 -0.030983 -0.015252 -0.004192 -0.004851 -0.009822 0.001131 -0.002178 -0.010417 -0.098643 0.001869 0.006388 -0.004823 0.030713 0.002332 0.008235 0.039224 -0.000283 0.003927 -0.003024 -0.001489 0.001194 -0.000115 -0.002397 0.002822 0.005676 -0.004073 0.000726 0.002404 0.000484 -0.000389 -0.000315 -0.000551 0.000074 0.5924 0.4726 0.6525 -0.6401 0.7679 0.025 -0.4892 -0.4325 0.7574 -0.0448 -0.0071 0.052 -6.018 -0.955 6.972 -2.147 -0.341 2.488 -2.007 -0.318 2.326 1 C 13 0.984 0.1479 0.0989 -0.1692 0.9496 0.2638 -0.0549 -0.2763 0.9595 -0.2346 0.0977 0.1369 -31.486 13.113 18.373 -11.235 4.679 6.556 -10.502 4.374 6.128 2 C 13 0.9484 -0.3003 -0.1017 0.253 0.5235 0.8136 0.1911 0.7974 -0.5725 -0.0321 0.013 0.0192 -17.149 6.93 10.219 -6.119 2.473 3.646 -5.72 2.312 3.409 3 H 1 0.883 -0.118 0.4543 -0.1692 0.8227 0.5427 -0.4378 -0.5561 0.7065 -0.0117 -0.001 0.0128 -6.258 -0.554 6.813 -2.233 -0.198 2.431 -2.088 -0.185 2.272 4 H 1 0.1728 0.8832 0.4361 0.8662 0.0744 -0.494 0.4688 -0.4631 0.7522 -0.0143 0.0021 0.0122 -1.918 0.285 1.633 -0.684 0.102 0.583 -0.64 0.095 0.545 5 C 13 -0.5479 -0.2908 0.7844 -0.1467 0.9565 0.2521 0.8236 -0.0231 0.5668 -0.0106 -0.0045 0.0151 -5.659 -2.412 8.071 -2.019 -0.861 2.88 -1.888 -0.805 2.692 6 H 1 0.7212 0.6785 -0.1398 -0.0409 0.2432 0.9691 -0.6916 0.6932 -0.2031 -0.0095 -0.0046 0.0141 -5.053 -2.472 7.525 -1.803 -0.882 2.685 -1.686 -0.824 2.51 7 H 1 0.509 0.6637 0.5481 -0.4943 0.7467 -0.4451 -0.7046 -0.0444 0.7082 -0.022 0.0057 0.0163 -11.738 3.055 8.682 -4.188 1.09 3.098 -3.915 1.019 2.896 8 H 1 0.84 -0.0952 0.5342 0.032 0.9915 0.1265 -0.5417 -0.0892 0.8358 -0.4461 -0.4407 0.8868 -59.858 -59.138 118.995 -21.359 -21.102 42.461 -19.966 -19.726 39.693 9 C 13 0.9809 0.1649 0.1029 -0.0761 -0.1613 0.984 -0.1789 0.973 0.1457 -0.012 -0.0012 0.0133 -1.615 -0.164 1.779 -0.576 -0.058 0.635 -0.539 -0.055 0.593 10 C 13 0.8878 0.0527 -0.4573 0.4472 -0.3342 0.8297 0.109 0.941 0.3202 -0.0091 -0.0059 0.015 -4.874 -3.149 8.023 -1.739 -1.124 2.863 -1.626 -1.05 2.676 11 H 1 0.9022 0.3537 0.247 -0.3182 0.1588 0.9346 -0.2913 0.9218 -0.2558 -0.009 -0.005 0.014 -4.779 -2.677 7.456 -1.705 -0.955 2.661 -1.594 -0.893 2.487 12 H 1 -0.5357 0.8059 -0.2519 -0.5839 -0.1381 0.8 0.6099 0.5757 0.5446 -0.0584 -0.0013 0.0597 -31.173 -0.673 31.847 -11.123 -0.24 11.364 -10.398 -0.225 10.623 13 H 1 0.0588 0.9982 -0.0136 -0.0838 0.0185 0.9963 0.9947 -0.0575 0.0848 -0.1434 0.0464 0.097 -19.248 6.232 13.016 -6.868 2.224 4.644 -6.421 2.079 4.342 14 C 13 -0.2713 0.9588 -0.0846 0.6804 0.2532 0.6877 -0.6808 -0.129 0.721 -0.07 0.0339 0.0361 -9.397 4.555 4.842 -3.353 1.625 1.728 -3.134 1.519 1.615 15 C 13 0.8614 -0.503 0.0711 -0.0666 0.027 0.9974 0.5036 0.8639 0.0102 -0.7561 0.304 0.4521 -101.455 40.788 60.667 -36.202 14.554 21.648 -33.842 13.605 20.236 16 C 13 -0.1456 0.9891 0.0208 0.2256 0.0127 0.9741 0.9633 0.1465 -0.225 -0.0063 0.0012 0.0051 -0.843 0.158 0.685 -0.301 0.056 0.244 -0.281 0.053 0.228 17 C 13 0.1657 0.726 -0.6675 -0.017 0.6788 0.7341 0.986 -0.1103 0.1248 -0.0074 9.0E-4 0.0065 -3.943 0.467 3.477 -1.407 0.166 1.241 -1.315 0.156 1.16 18 H 1 0.3505 0.8108 0.4688 0.3583 -0.5786 0.7327 0.8653 -0.0889 -0.4933 -0.0075 0.0011 0.0064 -4.007 0.569 3.438 -1.43 0.203 1.227 -1.337 0.19 1.147 19 H 1 0.9067 0.4212 0.0247 -0.4191 0.8925 0.1667 0.0482 -0.1615 0.9857 -0.0281 0.0106 0.0175 -3.772 1.429 2.344 -1.346 0.51 0.836 -1.258 0.477 0.782 20 C 13 -0.6593 0.7001 -0.2742 0.3777 0.6237 0.6844 -0.6502 -0.3477 0.6756 -0.0049 0.0021 0.0028 -0.661 0.285 0.376 -0.236 0.102 0.134 -0.22 0.095 0.125 21 C 13 -0.3443 0.938 0.0397 0.9388 0.3442 0.0105 0.0038 -0.0409 0.9992 -0.002 9.0E-4 0.0011 -1.069 0.492 0.577 -0.381 0.176 0.206 -0.357 0.164 0.192 22 H 1 -0.4524 0.8107 0.3715 0.415 -0.1773 0.8924 0.7894 0.5579 -0.2562 -0.0053 0.0025 0.0028 -2.834 1.321 1.513 -1.011 0.471 0.54 -0.945 0.441 0.505 23 H 1 0.7978 -0.0606 0.5999 -0.5902 -0.2818 0.7565 -0.1232 0.9576 0.2605 -0.0497 0.0246 0.0251 -6.664 3.299 3.366 -2.378 1.177 1.201 -2.223 1.1 1.123 24 C 13 0.6956 0.5461 -0.4668 0.6708 -0.2611 0.6942 -0.2572 0.796 0.5479 -0.0128 0.0051 0.0077 -6.824 2.733 4.091 -2.435 0.975 1.46 -2.276 0.911 1.365 25 H 1 0.3252 0.9264 0.1897 0.6656 -0.3667 0.65 -0.6718 0.0851 0.7359 -0.0161 0.0075 0.0086 -8.592 3.99 4.602 -3.066 1.424 1.642 -2.866 1.331 1.535 26 H 1 0.9367 -0.2497 0.2455 0.2947 0.9407 -0.1679 -0.189 0.2296 0.9548 -0.0056 0.0022 0.0033 -0.745 0.296 0.449 -0.266 0.106 0.16 -0.249 0.099 0.15 27 C 13 -0.4515 0.6648 -0.5951 0.051 0.6851 0.7267 0.8908 0.2977 -0.3433 -0.0044 0.0018 0.0026 -2.365 0.981 1.384 -0.844 0.35 0.494 -0.789 0.327 0.462 28 H 1 -0.6731 0.6918 -0.2614 0.202 0.512 0.8349 0.7114 0.5091 -0.4844 -0.002 9.0E-4 0.0011 -1.058 0.486 0.572 -0.378 0.173 0.204 -0.353 0.162 0.191 29 H 1 0.7903 0.5624 0.2432 -0.3569 0.7451 -0.5634 -0.4981 0.3585 0.7896 -0.0064 0.0019 0.0045 -3.392 1.001 2.391 -1.21 0.357 0.853 -1.131 0.334 0.798 30 H 1 0.4711 0.0544 0.8804 0.8229 0.3322 -0.4609 -0.3176 0.9416 0.1118 -0.0087 0.0032 0.0056 -4.659 1.685 2.975 -1.662 0.601 1.061 -1.554 0.562 0.992 31 H 1 0.9499 -0.2403 -0.1998 0.312 0.7657 0.5625 0.0178 -0.5967 0.8023 -0.0045 0.002 0.0025 -2.409 1.073 1.337 -0.86 0.383 0.477 -0.804 0.358 0.446 32 H 1 2.19231746e-01 -1.17632202e-01 -8.50779358e-02 2.00889839e+02 1.39517698e+01 1.40808953e+02 -5.29910030e+00 -9.88292738e-01 1.06724150e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.003346588 0.001983637 0.000378424 0.062487904 0.006957897 -0.000817585 -0.007072847 -0.000569079 -0.001185028 0.000627021 0.000519846 -0.000120297 0.004898206 0.001878584 -0.013048226 -0.001665829 0.000090925 -0.000667347 -0.000124955 -0.000132410 0.000250221 -0.003632894 -0.000163176 0.000433769 -0.041052182 -0.004963517 0.022365659 0.003260598 -0.001582652 -0.004937845 -0.000071822 -0.001011224 -0.000357029 0.000046573 0.000266758 -0.000007700 -0.000467131 0.000203077 0.000243993 -0.049118064 -0.033647135 -0.002079503 0.007339555 0.002522132 0.000389902 0.016628603 0.031531084 -0.001808331 0.000226075 -0.001881588 0.000110212 -0.000041150 0.000283458 -0.000045293 0.000057986 0.000976304 0.000020954 0.003889215 -0.004113189 0.000457043 0.000113744 -0.000101223 0.000099446 0.000539916 0.000208313 -0.000153465 0.000114550 -0.000027429 -0.000142330 0.000685245 0.001184372 0.000183261 0.000027630 0.000207298 0.000032214 -0.001368672 -0.000629181 0.000187910 0.000217782 0.000069963 -0.000039771 0.000021648 -0.000013262 0.000069799 -0.000058677 0.000140606 0.000037581 0.000157611 -0.000208040 0.000156185 0.000007417 0.000004970 0.000025218 0.000043011 0.000005066 0.000005801 -0.000062656 0.000008815 -0.000037845 0.062487904 0.010735772 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4004 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.44D+02 8.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.92D+01 6.04D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.21D+00 2.31D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.44D-02 2.51D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.46D-04 1.39D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.37D-06 1.27D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.17D-08 1.13D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 47 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.60D-10 1.10D-06. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-12 9.96D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.22D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2958 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.58D+02 9.06D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.32D+01 6.71D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.32D+00 2.43D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.64D-02 2.78D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.63D-04 1.37D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.48D-06 1.42D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.39D-08 1.16D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.80D-10 8.73D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-12 8.65D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.81D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3216 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D+02 9.10D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.22D+01 6.54D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D+00 2.37D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D-02 2.60D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.53D-04 1.34D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.41D-06 1.43D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.32D-08 1.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.73D-10 8.30D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 5 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-12 8.44D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.44D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.14D-15 Solved reduced A of dimension 748 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3233 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D+02 9.11D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.21D+01 6.52D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.30D+00 2.36D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D-02 2.58D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.51D-04 1.33D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.39D-06 1.42D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.30D-08 1.16D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.72D-10 8.33D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-12 8.37D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.42D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.18D-15 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -506.581725854248 -506.638450561723 -0.056724707475 -506.702149290101 -0.063698728378 -506.711065187413 -0.008915897312 -506.712690439637 -0.001625252224 -506.713941812434 -0.001251372797 -506.714612679139 -0.000670866704 -506.715029386596 -0.000416707457 -506.715211457726 -0.000182071130 -506.715305842094 -0.000094384368 -506.715339515438 -0.000033673343 -506.715353760689 -0.000014245252 -506.715357100956 -0.000003340266 -506.715357586884 -0.000000485928 -506.715357648548 -0.000000061664 -506.715357658140 -0.000000009592 -506.715357659438 -0.000000001297 -506.715357659654 -0.000000000216 -506.715357659665 -0.000000000011 -506.715357659663 0.000000000001 -506.715357660 20 0.3234 5.004525939820e+02 -2.755111961864e+03 9.554765334619e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221043744 LenY= 3220956278 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. 0.3234 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D+02 9.11D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.21D+01 6.52D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.30D+00 2.36D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D-02 2.58D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.51D-04 1.33D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.39D-06 1.42D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.30D-08 1.16D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.72D-10 8.33D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-12 8.37D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.42D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.75 Bohr**3. 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0.112 29 H 1 0.8042 0.5601 0.1987 -0.3784 0.7404 -0.5556 -0.4583 0.3717 0.8074 -0.0038 0.0011 0.0027 -2.046 0.59 1.455 -0.73 0.211 0.519 -0.682 0.197 0.485 30 H 1 0.4755 0.0083 0.8797 0.8318 0.3213 -0.4526 -0.2864 0.9469 0.1459 -0.0051 0.0018 0.0033 -2.742 0.957 1.785 -0.978 0.341 0.637 -0.915 0.319 0.596 31 H 1 0.9259 -0.2687 -0.2655 0.3753 0.5754 0.7267 0.0425 0.7725 -0.6336 -0.003 0.0013 0.0017 -1.595 0.709 0.886 -0.569 0.253 0.316 -0.532 0.236 0.296 32 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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298.150 1.00000 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 30 31 32 33 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 176.15650 1183.44310 4145.53353 4975.64283 0.99999 -0.00234 0.00269 0.00233 0.99999 0.00331 -0.0027 -0.00331 0.99999 asymmetric 1 0.07319 0.02089 0.01741 1.52499 0.43535 0.36272 779232.1 50.43 57.87 136.53 158.35 164.17 199.08 265.73 328.71 380.74 415.75 449.90 469.72 496.97 579.08 619.85 662.38 764.09 835.55 851.51 929.33 1012.75 1102.63 1150.31 1157.21 1235.09 1242.53 1267.12 1283.87 1338.42 1373.44 1415.29 1416.97 1426.69 1440.33 1458.40 1481.12 1547.49 1565.59 1577.78 1622.96 1655.01 1672.53 1676.55 1689.16 1718.89 1747.93 1760.00 1788.03 1795.08 1829.11 1836.55 1839.16 1861.80 1873.73 1939.27 1953.64 1964.26 1979.88 1984.41 1990.67 2006.68 2012.69 2087.37 2090.91 2093.21 2100.88 2104.96 2114.68 2118.30 2120.79 2133.72 2984.03 4354.14 4367.18 4370.61 4371.83 4377.01 4381.41 4384.44 4386.41 4388.81 4437.95 4442.52 4454.60 4462.00 4467.82 4469.67 4507.51 4528.99 4578.71 4601.22 4651.66 0.296794 0.310198 0.311142 0.256217 -506.418564 -506.405159 -506.404215 -506.459141 194.652 51.665 115.601 0.000 0.000 0.000 0.889 2.981 41.406 0.889 2.981 31.568 192.875 45.704 42.627 1 0.594 1.982 5.521 2 0.594 1.981 5.248 3 0.603 1.953 3.557 4 0.606 1.941 3.268 5 0.607 1.938 3.198 6 0.614 1.915 2.826 7 0.631 1.861 2.280 8 0.651 1.798 1.891 9 0.671 1.738 1.631 10 0.686 1.694 1.480 11 0.701 1.649 1.348 12 0.710 1.623 1.277 13 0.724 1.585 1.187 14 0.768 1.465 0.954 15 0.792 1.403 0.856 16 0.818 1.338 0.765 17 0.886 1.181 0.585 18 0.937 1.073 0.484 19 0.949 1.049 0.464 0.461497e+19 18.664169 42.975837 0.283944e+05 4.453233 10.253947 0.100000e+01 0.000000 0.000000 0.918971e+08 7.963302 18.336180 0.176862e+07 6.247634 14.385709 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5633 -0.3483 -0.2180 0.6973 -80.7631 -78.5332 -82.1954 1.5267 2.0802 0.2847 -0.2659 1.9640 -1.6981 1.5267 2.0802 0.2847 13.0804 -1.3377 -0.5962 2.3886 1.5946 -10.0856 1.6035 0.8447 -0.8250 -2.4150 -3276.5055 -912.1766 -253.8302 0.4159 55.9772 14.1488 -0.4996 2.8425 0.0258 -685.7169 -594.3044 -196.4305 3.8732 2.3703 -2.1735 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -506.7153577 0.323382 0. 0.022117 7.948E-9 2.239E-7 0.2967938 0.3101982 -506.4051594 -506.4042153 -506.459141 C01 [X(C13H20)] 0.2220221 -0.1369371 -0.0848885 0.0762918 0.1076996 0.0328173 0.2124694 0.0826265 -0.0347975 0.1276613 0.0138918 0.0574795 -0.2221655 0.2996085 0.1917127 -0.0682433 -0.0009747 0.0255123 0.1985861 0.06318 -0.0307635 -0.0342285 -0.1307405 -0.0233668 0.0063433 -0.0244707 -0.0276359 -0.0393484 -0.0563939 -0.0147586 0.045008 0.0042798 0.0069158 0.0105007 0.010767 0.0510699 -0.0159559 0.071958 -0.078874 0.3139467 0.0423244 -0.0394503 0.2132044 0.0366589 0.0152923 -0.3080568 -0.1261369 0.1855967 0.0638434 0.0038291 -0.0893208 -0.0620438 0.0082734 -0.0793935 0.0369319 0.00488 -0.1215955 0.0919264 0.0479045 -0.0202379 0.0269519 -0.0942097 0.0314568 -0.0144801 -0.0007398 0.0525108 0.1474994 -0.0283711 -0.0342415 -0.008908 -0.0446323 -0.0317528 0.0760127 -0.0206171 -0.0359717 -0.7829432 -0.3071383 0.1322238 -0.2120797 0.0010945 0.0112349 0.094255 0.142195 -0.1108305 0.1670115 -0.0410846 -0.0311124 -0.2522254 0.0638532 0.0896572 -0.0791334 0.0472085 0.1968145 0.0279221 0.0063654 0.0052209 0.1743983 -0.0332505 -0.0885036 0.1094074 -0.1314567 -0.1215074 -0.0811452 0.0616157 -0.0536058 0.0853334 0.0271532 0.0207587 -0.1272779 0.0479351 -0.0003923 -0.0109222 -0.0237829 -0.0494674 -0.0053822 -0.0215831 -0.0284494 -0.0155493 -0.0305333 0.0768087 0.3023507 -0.3388817 -0.1234783 0.3559149 -0.0839687 -0.1213713 -0.0582491 -0.0663204 -0.1630696 0.0709588 0.0922563 0.0120216 -0.097903 0.2883068 0.0336242 0.0125743 0.0298253 0.1637312 0.0345762 0.3847867 -0.0019288 -0.585031 -0.2057391 0.1440212 0.1220173 0.0295134 -0.1619511 0.1674126 -0.0435311 0.0000435 0.0337167 0.0440025 -0.0093522 -0.0311862 0.0201612 0.111894 0.001446 0.0161143 0.0413662 0.0560017 -0.032605 0.0233657 0.0392038 0.0805947 -0.0747557 -0.0595861 -0.0684236 -0.0760647 0.0122938 -0.0396286 -0.0503763 -0.0548578 -0.098416 -0.0156686 -0.0627429 -0.0268414 0.0100631 0.443876 0.3118193 -0.0234241 -0.1920681 -0.0318322 0.1661935 0.0591772 0.0064127 0.0233477 -0.0082369 0.0636086 -0.0175513 0.0485172 -0.0126956 0.0713685 -0.0645961 0.0678197 -0.0012795 0.0623572 -0.1872039 -0.0281944 -0.0265328 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-0.0087447 -0.0071086 -0.0948583 -0.0116534 0.0385695 225.9368212|18.1387067|143.4542709|-8.2724065|-1.2714399|106.8698051 0.000000110 0.000000162 -0.000000296 -0.000000040 0.000000144 -0.000000124 0.000000154 0.000000144 -0.000000267 0.000000222 0.000000054 -0.000000303 -0.000000147 0.000000336 0.000000049 -0.000000142 0.000000396 -0.000000047 -0.000000225 0.000000315 0.000000129 -0.000000013 -0.000000017 0.000000022 0.000000011 0.000000380 -0.000000159 0.000000083 0.000000353 -0.000000351 0.000000070 0.000000498 -0.000000417 0.000000135 0.000000339 -0.000000419 -0.000000109 0.000000357 -0.000000075 -0.000000124 -0.000000147 -0.000000018 -0.000000112 -0.000000081 0.000000243 0.000000134 0.000000007 -0.000000063 -0.000000115 -0.000000223 0.000000356 -0.000000218 0.000000083 0.000000281 -0.000000147 -0.000000117 0.000000303 0.000000182 -0.000000164 -0.000000197 -0.000000094 -0.000000150 0.000000281 -0.000000221 -0.000000251 0.000000493 -0.000000043 -0.000000397 0.000000308 0.000000164 -0.000000162 -0.000000065 0.000000268 -0.000000310 -0.000000225 0.000000222 -0.000000040 -0.000000328 0.000000053 -0.000000305 0.000000132 -0.000000169 -0.000000019 0.000000259 -0.000000189 -0.000000240 0.000000408 0.000000183 -0.000000206 -0.000000149 0.000000034 0.000000006 -0.000000052 0.000000077 -0.000000437 0.000000116 0.000000006 -0.000000309 0.000000176 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4051,1.1071,-.4354;-1.932,-.3481,-.4156;-1.7122,1.7425,.1465;-2.4392,1.5021,-1.4595;-2.4461,-1.0353,.8221;-2.0925,-.5799,1.7631;-2.3067,-2.1215,.8278;-1.9626,-.9176,-1.349;-3.7294,-.5755,.2782;-3.811,.9225,.1741;-3.9493,1.4324,1.1452;-4.6161,1.2548,-.495;-4.4205,-1.2562,-.2218;.0559,-.2728,-.329;.5231,-1.683,-.2487;.514,.8834,-.3347;2.0299,-1.8057,-.4942;.273,-2.0874,.7485;-.0249,-2.3116,-.9713;1.4661,1.9892,-.269;2.949,-1.0435,.4814;2.2828,-2.8779,-.4477;2.2489,-1.4871,-1.5276;2.7052,1.5977,.5552;1.775,2.2633,-1.2931;1.0125,2.8969,.1648;3.4699,.3549,.0762;2.4654,-.9816,1.4726;3.8395,-1.6734,.6342;3.3945,2.4587,.5493;2.4026,1.4534,1.6064;3.5906,.3985,-1.0212;4.4897,.4449,.4835; Gaussian 16 GINC-N7637 ZW519 E-TS-housan-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 93 C1[X(C13H20)] 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 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4051,1.1071,-.4354;-1.932,-.3481,-.4156;-1.7122,1.7425,.1465;-2.4392,1.5021,-1.4594;-2.4461,-1.0353,.8221;-2.0925,-.5799,1.7631;-2.3067,-2.1215,.8278;-1.9626,-.9176,-1.349;-3.7294,-.5755,.2782;-3.811,.9225,.1741;-3.9493,1.4324,1.1452;-4.6161,1.2548,-.495;-4.4205,-1.2562,-.2218;.0559,-.2728,-.3291;.5231,-1.683,-.2487;.514,.8834,-.3347;2.0299,-1.8057,-.4942;.273,-2.0874,.7485;-.0249,-2.3116,-.9713;1.4661,1.9892,-.269;2.949,-1.0435,.4814;2.2828,-2.8779,-.4477;2.2489,-1.4871,-1.5276;2.7052,1.5977,.5552;1.775,2.2633,-1.2931;1.0125,2.8969,.1648;3.4699,.3549,.0762;2.4654,-.9816,1.4726;3.8395,-1.6734,.6342;3.3945,2.4587,.5493;2.4026,1.4534,1.6064;3.5906,.3985,-1.0212;4.4897,.4449,.4835; E-TS-housan-cyclooctyne-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 30 31 32 33 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9525699.1.houk_pod_gold.q/Gau-23313.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 R33 R34 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 15 16 17 17 17 20 20 20 21 21 21 24 24 24 27 27 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.5303 1.1056 1.0981 1.5434 1.5061 1.0939 1.9912 1.1035 1.0952 1.4676 1.5038 1.0914 1.1056 1.0983 1.4877 1.2437 1.5315 1.1048 1.1034 1.4607 1.542 1.1026 1.1034 1.5388 1.1042 1.1036 1.5463 1.1046 1.1014 1.5358 1.1029 1.1034 1.1049 1.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 14 17 17 18 14 15 15 15 21 21 22 16 16 16 24 24 25 17 17 17 27 27 28 20 20 20 27 27 30 21 21 21 24 24 32 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 18 19 18 19 19 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 110.2393 111.3307 99.3689 107.6642 115.5809 112.5209 109.8121 118.3833 105.8578 117.0123 108.8036 94.86 113.768 114.4122 81.4302 111.3532 117.8311 115.0862 112.6569 121.8775 123.7232 95.5689 113.9336 113.0186 113.9148 112.5423 107.6882 106.2641 113.7466 139.9744 112.1054 108.9417 110.4047 109.7613 109.7517 105.6697 160.6813 116.445 107.2667 108.8017 108.5002 109.3604 105.9524 110.8767 109.1788 111.8634 109.5501 109.2515 105.9876 118.8171 109.5443 106.6752 109.3879 106.3291 105.1649 116.0885 107.5643 108.8264 108.5951 109.136 106.1786 118.8392 109.4365 106.7858 109.406 106.2275 105.236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D99 D100 D101 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 2 15 14 14 14 18 18 18 19 19 19 14 14 14 15 15 15 22 22 22 23 23 23 16 16 16 25 25 25 26 26 26 17 17 17 28 28 28 29 29 29 20 20 20 30 30 30 31 31 31 1 1 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 18 19 17 18 19 20 20 21 22 23 21 22 23 21 22 23 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 21 32 33 21 32 33 21 32 33 85.2171 -136.7631 -32.0729 -155.3654 -17.3456 87.3446 -36.6031 101.4167 -153.8931 -2.9469 116.3208 -120.3296 -120.8324 -1.5646 121.785 114.9263 -125.806 -2.4564 -60.8854 169.5608 55.8281 160.4545 30.9006 -82.832 54.5495 -75.0044 171.263 177.5642 -1.3184 59.5992 -119.2835 -61.0961 120.0213 -61.497 103.9816 50.9197 -143.6016 -174.5106 -9.032 44.9486 -74.334 162.7143 -120.2185 120.4989 -2.4528 167.047 -71.2706 44.3452 -14.5434 107.139 -137.2452 174.2719 -4.0601 60.0003 -178.2832 -64.0873 -61.2115 60.505 174.7009 -176.9287 -55.2123 58.9836 -25.649 95.1379 -147.8756 -96.3159 30.3638 143.6993 142.62 -90.7003 22.6352 27.4846 154.1643 -92.5002 56.8542 178.6844 -66.6894 -63.7127 58.1175 172.7437 -179.4095 -57.5794 57.0469 95.0906 -31.5313 -144.9547 -31.6633 -158.2852 88.2914 -144.7475 88.6306 -24.7928 -81.7452 44.8911 158.0146 156.9725 -76.3912 36.7323 41.6373 168.2736 -78.6029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.20916 0.00116 0.00144 0.00162 0.00175 0.00237 0.00314 0.00427 0.00542 0.00960 0.01055 0.02121 0.02232 0.02517 0.02576 0.02749 0.03475 0.03550 0.03697 0.03805 0.03830 0.03841 0.03930 0.04005 0.04119 0.04223 0.04445 0.04517 0.04692 0.04722 0.05086 0.05270 0.05735 0.06109 0.06319 0.06400 0.06777 0.07177 0.07420 0.07662 0.07827 0.07943 0.08166 0.08231 0.08329 0.08681 0.09195 0.09467 0.10199 0.10292 0.11190 0.11388 0.11924 0.12642 0.15996 0.16326 0.17254 0.18327 0.20083 0.20722 0.24407 0.25233 0.26788 0.26973 0.27251 0.27883 0.28826 0.29289 0.30145 0.31759 0.32359 0.32877 0.32925 0.33065 0.33087 0.33189 0.33254 0.33280 0.33407 0.33436 0.33538 0.33669 0.33806 0.33897 0.34131 0.34342 0.34606 0.34804 0.35589 0.35946 0.36249 0.36746 0.83502 R7 A15 D40 D7 R16 1 0.61003 -0.29375 0.18128 -0.16192 -0.16087 D34 A7 A19 D36 A30 Angle between quadratic step and forces= 61.33 degrees. 1 2 0.00001220 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 R33 R34 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 A63 A64 A65 A66 A67 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 D99 D100 D101 2.89184 2.08934 2.07520 2.91654 2.84618 2.06709 3.76276 2.08540 2.06964 2.77342 2.84176 2.06248 2.08929 2.07544 2.81139 2.35026 2.89420 2.08780 2.08518 2.76038 2.91390 2.08352 2.08503 2.90796 2.08657 2.08541 2.92216 2.08735 2.08143 2.90228 2.08413 2.08513 2.08798 2.08218 1.92404 1.94309 1.73432 1.87910 2.01727 1.96386 1.91658 2.06618 1.84757 2.04225 1.89898 1.65562 1.98563 1.99687 1.42123 1.94348 2.05654 2.00863 1.96623 2.12716 2.15938 1.66799 1.98852 1.97255 1.98819 1.96423 1.87951 1.85466 1.98525 2.44301 1.95661 1.90139 1.92693 1.91570 1.91553 1.84428 2.80442 2.03235 1.87216 1.89895 1.89369 1.90870 1.84922 1.93516 1.90553 1.95239 1.91201 1.90680 1.84983 2.07375 1.91191 1.86183 1.90918 1.85579 1.83547 2.02613 1.87735 1.89938 1.89534 1.90478 1.85317 2.07414 1.91003 1.86376 1.90949 1.85402 1.83671 1.48732 -2.38697 -0.55978 -2.71164 -0.30274 1.52445 -0.63884 1.77006 -2.68594 -0.05143 2.03018 -2.10015 -2.10892 -0.02731 2.12555 2.00584 -2.19573 -0.04287 -1.06265 2.95939 0.97439 2.80046 0.53932 -1.44569 0.95207 -1.30907 2.98910 3.09908 -0.02301 1.04020 -2.08189 -1.06633 2.09477 -1.07333 1.81482 0.88872 -2.50632 -3.04579 -0.15764 0.78450 -1.29737 2.83990 -2.09821 2.10310 -0.04281 2.91552 -1.24391 0.77397 -0.25383 1.86993 -2.39538 3.04162 -0.07086 1.04720 -3.11163 -1.11853 -1.06834 1.05601 3.04911 -3.08799 -0.96364 1.02946 -0.44766 1.66047 -2.58092 -1.68103 0.52995 2.50803 2.48919 -1.58302 0.39506 0.47970 2.69068 -1.61443 0.99229 3.11863 -1.16395 -1.11200 1.01434 3.01495 -3.13129 -1.00495 0.99566 1.65964 -0.55033 -2.52994 -0.55263 -2.76260 1.54098 -2.52632 1.54690 -0.43272 -1.42672 0.78350 2.75787 2.73969 -1.33328 0.64110 0.72671 2.93693 -1.37188 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 2.89184 2.08934 2.07520 2.91654 2.84618 2.06709 3.76276 2.08540 2.06964 2.77342 2.84176 2.06248 2.08929 2.07544 2.81139 2.35026 2.89420 2.08780 2.08518 2.76038 2.91390 2.08352 2.08503 2.90796 2.08657 2.08541 2.92216 2.08735 2.08143 2.90228 2.08413 2.08513 2.08798 2.08218 1.92404 1.94309 1.73431 1.87910 2.01727 1.96386 1.91658 2.06618 1.84757 2.04225 1.89898 1.65562 1.98563 1.99687 1.42123 1.94348 2.05654 2.00863 1.96623 2.12716 2.15938 1.66799 1.98852 1.97255 1.98819 1.96423 1.87951 1.85466 1.98525 2.44302 1.95661 1.90139 1.92693 1.91570 1.91553 1.84428 2.80442 2.03235 1.87216 1.89895 1.89369 1.90870 1.84922 1.93516 1.90553 1.95239 1.91201 1.90680 1.84983 2.07375 1.91191 1.86183 1.90918 1.85579 1.83547 2.02613 1.87735 1.89938 1.89534 1.90478 1.85317 2.07413 1.91003 1.86376 1.90949 1.85402 1.83671 1.48731 -2.38697 -0.55979 -2.71164 -0.30274 1.52444 -0.63885 1.77005 -2.68595 -0.05143 2.03019 -2.10014 -2.10892 -0.02730 2.12555 2.00585 -2.19572 -0.04287 -1.06265 2.95939 0.97439 2.80046 0.53932 -1.44569 0.95207 -1.30907 2.98911 3.09906 -0.02303 1.04019 -2.08191 -1.06634 2.09475 -1.07332 1.81482 0.88872 -2.50632 -3.04578 -0.15764 0.78450 -1.29738 2.83990 -2.09821 2.10310 -0.04281 2.91551 -1.24391 0.77396 -0.25384 1.86992 -2.39539 3.04163 -0.07086 1.04720 -3.11163 -1.11854 -1.06834 1.05601 3.04910 -3.08799 -0.96364 1.02946 -0.44766 1.66047 -2.58092 -1.68103 0.52995 2.50803 2.48919 -1.58302 0.39506 0.47970 2.69068 -1.61443 0.99229 3.11863 -1.16395 -1.11200 1.01434 3.01494 -3.13129 -1.00495 0.99565 1.65965 -0.55032 -2.52993 -0.55262 -2.76259 1.54098 -2.52632 1.54690 -0.43271 -1.42672 0.78350 2.75787 2.73969 -1.33328 0.64110 0.72671 2.93693 -1.37188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.273767e-12 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 R33 R34 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 15 16 17 17 17 20 20 20 21 21 21 24 24 24 27 27 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 27 30 31 32 33 1.5303 1.1056 1.0981 1.5434 1.5061 1.0939 1.9912 1.1035 1.0952 1.4676 1.5038 1.0914 1.1056 1.0983 1.4877 1.2437 1.5315 1.1048 1.1034 1.4607 1.542 1.1026 1.1034 1.5388 1.1042 1.1036 1.5463 1.1046 1.1014 1.5358 1.1029 1.1034 1.1049 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 14 17 17 18 14 15 15 15 21 21 22 16 16 16 24 24 25 17 17 17 27 27 28 20 20 20 27 27 30 21 21 21 24 24 32 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 18 19 18 19 19 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 110.2393 111.3307 99.3689 107.6642 115.5809 112.5209 109.8121 118.3833 105.8578 117.0123 108.8036 94.86 113.768 114.4122 81.4302 111.3532 117.8311 115.0862 112.6569 121.8775 123.7232 95.5689 113.9336 113.0186 113.9148 112.5423 107.6882 106.2641 113.7466 139.9744 112.1054 108.9417 110.4047 109.7613 109.7517 105.6697 160.6813 116.445 107.2667 108.8017 108.5002 109.3604 105.9524 110.8767 109.1788 111.8634 109.5501 109.2515 105.9876 118.8171 109.5443 106.6752 109.3879 106.3291 105.1649 116.0885 107.5643 108.8264 108.5951 109.136 106.1786 118.8392 109.4365 106.7858 109.406 106.2275 105.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 2 15 14 14 14 18 18 18 19 19 19 14 14 14 15 15 15 22 22 22 23 23 23 16 16 16 25 25 25 26 26 26 17 17 17 28 28 28 29 29 29 20 20 20 30 30 30 31 31 1 1 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 18 19 17 18 19 20 20 21 22 23 21 22 23 21 22 23 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 21 32 33 21 32 33 21 32 85.2171 -136.7631 -32.0729 -155.3654 -17.3456 87.3446 -36.6031 101.4167 -153.8931 -2.9469 116.3208 -120.3296 -120.8324 -1.5646 121.785 114.9263 -125.806 -2.4564 -60.8854 169.5608 55.8281 160.4545 30.9006 -82.832 54.5495 -75.0044 171.263 177.5642 -1.3184 59.5992 -119.2835 -61.0961 120.0213 -61.497 103.9816 50.9197 -143.6016 -174.5106 -9.032 44.9486 -74.334 162.7143 -120.2185 120.4989 -2.4528 167.047 -71.2706 44.3452 -14.5434 107.139 -137.2452 174.2719 -4.0601 60.0003 -178.2832 -64.0873 -61.2115 60.505 174.7009 -176.9287 -55.2123 58.9836 -25.649 95.1379 -147.8756 -96.3159 30.3638 143.6993 142.62 -90.7003 22.6352 27.4846 154.1643 -92.5002 56.8542 178.6844 -66.6894 -63.7127 58.1175 172.7437 -179.4095 -57.5794 57.0469 95.0906 -31.5313 -144.9547 -31.6633 -158.2852 88.2914 -144.7475 88.6306 -24.7928 -81.7452 44.8911 158.0146 156.9725 -76.3912 36.7323 41.6373 168.2736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 295 A 282 A 282 465 295 49 49 792.4936292680 33 33 33 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 -0.0261525074 0.000000 1.530298 0.000000 1.105629 2.175972 0.000000 1.098148 2.184102 1.779096 0.000000 2.484480 1.506135 2.951450 3.412337 0.000000 2.788663 2.196820 2.855045 3.852199 1.103546 0.000000 3.468321 2.198046 3.968416 4.287195 1.095204 1.815883 0.000000 2.264905 1.093856 3.061897 2.468684 2.227440 3.133050 2.511243 0.000000 2.256950 1.940001 3.075572 3.000096 1.467629 2.209982 2.171724 2.426192 0.000000 1.543364 2.343661 2.253436 2.210479 2.472987 2.781210 3.457810 3.020294 1.503794 0.000000 2.233558 3.110642 2.469464 3.011608 2.907488 2.806897 3.928068 3.961173 2.198116 1.105603 0.000000 2.216711 3.127295 3.013602 2.393832 3.418745 3.851370 4.299142 3.534061 2.175759 1.098277 1.779450 0.000000 3.113281 2.656107 4.057425 3.614668 2.244316 3.133208 2.513741 2.725155 1.091417 2.296734 3.052820 2.533347 0.000000 2.823438 1.991169 2.722804 3.263958 2.857707 3.014422 3.215230 2.351666 3.845561 4.078529 4.595952 4.918158 4.584386 0.000000 4.048927 2.799527 4.109344 4.515082 3.222231 3.479339 3.059271 2.824076 4.425837 5.074624 5.625975 5.924755 4.962125 1.487723 0.000000 2.929370 2.739715 2.434217 3.220071 3.712392 3.651796 4.282217 3.225836 4.528794 4.354953 4.734182 5.145986 5.379593 1.243706 2.567854 0.000000 5.306311 4.222233 5.196490 5.643213 4.728749 4.857193 4.544595 4.178448 5.939626 6.481162 6.994580 7.316804 6.479502 2.504756 1.531542 3.091104 0.000000 4.333428 3.040109 4.355644 5.011560 2.916515 2.982901 2.581128 3.281164 4.304189 5.105726 5.511308 6.051421 4.864329 2.121563 1.104817 3.171328 2.170352 0.000000 4.200006 2.793066 4.531235 4.540007 3.272302 3.840691 2.911980 2.416777 4.277722 5.109399 5.822265 5.833131 4.582305 2.139058 1.103432 3.302074 2.169194 1.759748 0.000000 3.973947 4.126979 3.214843 4.111635 5.063983 4.836677 5.686445 4.623027 5.819810 5.402031 5.624659 6.130549 6.722175 2.666346 3.791424 1.460732 3.843233 4.367853 4.605806 0.000000 5.842214 5.011178 5.440615 6.267296 5.405837 5.222447 5.376244 5.243087 6.697784 7.046724 7.359127 7.966514 7.406023 3.101740 2.612795 3.210637 1.541968 2.884771 3.544302 3.458255 0.000000 6.152726 4.915776 6.136821 6.519551 5.231648 5.414018 4.823075 4.762161 6.478718 7.208546 7.743057 8.042092 6.900358 3.429205 2.136274 4.157974 1.102553 2.468805 2.433074 4.938406 2.161528 0.000000 5.438956 4.473671 5.377994 5.560379 5.269609 5.522637 5.167594 4.253604 6.311249 6.739722 7.354270 7.464062 6.799983 2.778547 2.156907 3.170505 1.103352 3.073343 2.481809 3.779082 2.173262 1.761163 0.000000 5.228537 5.121793 4.438671 5.525633 5.791428 5.405497 6.247154 5.633986 6.797326 6.562185 6.682689 7.404202 7.715264 3.361560 4.021321 2.470581 3.625060 4.419695 5.006644 1.538824 2.653487 4.606044 3.749953 0.000000 4.421034 4.618566 3.808399 4.285552 5.759540 5.690423 6.354911 4.908246 6.389466 5.929000 6.277173 6.519180 7.205454 3.211950 4.269766 2.100628 4.154532 5.035154 4.926723 1.104163 3.932172 5.234905 3.787445 2.173547 0.000000 3.904312 4.420074 2.959214 4.061697 5.277884 4.927808 6.053208 5.068860 5.878374 5.211920 5.265466 5.900220 6.849475 3.347572 4.624484 2.133580 4.856363 5.072584 5.430958 1.103551 4.401927 5.944499 4.859226 2.169247 1.763015 0.000000 5.945005 5.469606 5.365113 6.212180 6.122778 5.887255 6.329833 5.758710 7.261941 7.303619 7.572867 8.155924 8.058743 3.494840 3.597504 3.030774 2.658473 4.078881 4.518942 2.608704 1.546342 3.483514 2.730534 1.535819 2.896467 3.536727 0.000000 5.632441 4.827354 5.160550 6.230577 4.954674 4.584761 4.948521 5.250966 6.321878 6.686123 6.861673 7.682426 7.096630 3.090949 2.688342 3.248460 2.176541 2.560020 3.734003 3.585743 1.104576 2.705001 3.050178 2.748120 4.319119 4.343259 2.178367 0.000000 6.918819 6.014026 6.536632 7.340898 6.320729 6.136692 6.165544 6.178089 7.656358 8.091983 8.400758 9.019211 8.314737 4.147925 3.431887 4.305247 2.136713 3.592273 4.232967 4.456878 1.101446 2.246051 2.690349 3.463129 4.845016 5.394454 2.135904 1.752087 0.000000 6.035877 6.097597 5.172389 6.243511 6.811395 6.388532 7.318448 6.610708 7.747832 7.376958 7.439064 8.167572 8.687322 4.402168 5.102443 3.400039 4.597430 5.518208 6.062975 2.146768 3.531059 5.541571 4.603754 1.102872 2.460727 2.452316 2.157616 3.681207 4.156858 0.000000 5.234793 5.111050 4.375700 5.731018 5.506260 4.936079 5.963563 5.780259 6.594050 6.398611 6.368667 7.329215 7.565693 3.497581 4.100101 2.767621 3.895325 4.220037 5.168397 2.163639 2.792578 4.795195 4.300213 1.103402 3.075180 2.468682 2.165010 2.439462 3.575861 1.764076 0.000000 6.065819 5.605681 5.593740 6.145598 6.472721 6.403722 6.674421 5.716474 7.497969 7.515792 7.912849 8.268036 8.219225 3.663927 3.786664 3.189400 2.751774 4.507605 4.518712 2.758615 2.179243 3.574082 2.368932 2.169614 2.616875 3.780963 1.104913 3.064319 2.663661 2.597957 3.070620 0.000000 6.987246 6.532678 6.345181 7.273393 7.100126 6.783320 7.273009 6.844513 8.284736 8.320195 8.522343 9.193978 9.098574 4.564490 4.560480 4.082690 3.474515 4.925837 5.486005 3.477574 2.142276 4.096211 3.577465 2.125698 3.719221 4.266748 1.101844 2.666697 2.220992 2.293286 2.575658 1.753502 0.000000 C13H20 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 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0345,.8209;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7393;-.0372,-2.308,-.9813;1.4644,1.9861,-.2605;2.9411,-1.0535,.4741;2.2697,-2.8819,-.463;2.2378,-1.486,-1.5363;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; 1.5249919 0.4353459 0.3627152 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.715357659664 -506.715357660 1 0.3234 5.004525933071e+02 -2.755111964238e+03 9.554765365105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221043744 LenY= 3220956278 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. 0.3234 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436108. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D+02 9.11D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.21D+01 6.52D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.30D+00 2.36D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D-02 2.58D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.51D-04 1.33D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.39D-06 1.42D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 98 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.30D-08 1.16D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.72D-10 8.33D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-12 8.37D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.42D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.001 17.988 143.383 -8.324 -1.102 106.877 218.718 31.205 166.245 -12.222 -2.826 131.418 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 30 31 32 33 C C H H C H H H C C H H H C C C C H H C C H H C H H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.04431 -0.01296 0.00023 -0.00072 -0.00881 0.00389 0.00006 0.00599 0.08081 -0.02430 0.00731 0.00103 -0.00723 0.12105 -0.04296 -0.11668 0.00852 0.00145 0.00159 0.01365 -0.00008 0.00030 -0.00007 -0.03052 -0.00131 -0.00758 -0.00017 -0.00005 -0.00032 -0.00099 0.00031 -0.00003 0.00004 24.90529 -7.28408 0.52290 -1.61133 -4.95014 8.70143 0.14090 13.39189 45.42232 -13.65715 16.32823 2.30987 -16.15405 68.03940 -24.15034 -65.58360 4.78860 3.24432 3.56195 7.67304 -0.04233 0.67748 -0.16653 -17.15295 -2.92357 -16.93759 -0.09763 -0.12075 -0.71743 -2.21194 0.68628 -0.06790 0.08825 8.88683 -2.59914 0.18658 -0.57496 -1.76633 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36.186 -20.912 7.999 12.912 -19.548 7.478 12.07 16 C 13 0.073 0.9969 -0.0304 0.2312 0.0127 0.9728 0.9702 -0.0781 -0.2295 -0.0049 -0.0011 0.006 -0.66 -0.142 0.802 -0.236 -0.051 0.286 -0.22 -0.047 0.268 17 C 13 -0.165 -0.6309 0.7581 0.0116 0.7673 0.6411 0.9862 -0.1145 0.1193 -0.0032 3.0E-4 0.0029 -1.726 0.174 1.552 -0.616 0.062 0.554 -0.576 0.058 0.518 18 H 1 0.3699 0.7773 0.509 -0.4628 0.6292 -0.6245 0.8056 0.0046 -0.5924 -0.0034 4.0E-4 0.003 -1.792 0.204 1.588 -0.639 0.073 0.567 -0.598 0.068 0.53 19 H 1 0.9341 0.3523 0.0573 -0.3512 0.8789 0.3227 0.0633 -0.3216 0.9448 -0.0131 0.0052 0.0079 -1.764 0.699 1.066 -0.63 0.249 0.38 -0.589 0.233 0.355 20 C 13 -0.5923 0.7707 -0.2351 0.1998 0.4231 0.8838 0.7806 0.4765 -0.4046 -0.0029 0.0012 0.0016 -0.383 0.163 0.22 -0.137 0.058 0.078 -0.128 0.054 0.073 21 C 13 -0.2501 0.9674 0.0395 0.5273 0.1019 0.8435 0.812 0.2318 -0.5356 -8.0E-4 3.0E-4 4.0E-4 -0.402 0.173 0.229 -0.143 0.062 0.082 -0.134 0.058 0.076 22 H 1 -0.3252 0.8897 0.3205 0.7063 0.0032 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2.981 41.406 0.889 2.981 31.568 192.875 45.704 42.627 1 0.594 1.982 5.521 2 0.594 1.981 5.248 3 0.603 1.953 3.557 4 0.606 1.941 3.268 5 0.607 1.938 3.198 6 0.614 1.915 2.826 7 0.631 1.861 2.280 8 0.651 1.798 1.891 9 0.671 1.738 1.631 10 0.686 1.694 1.480 11 0.701 1.649 1.348 12 0.710 1.623 1.277 13 0.724 1.585 1.187 14 0.768 1.465 0.954 15 0.792 1.403 0.856 16 0.818 1.338 0.765 17 0.886 1.181 0.585 18 0.937 1.073 0.484 19 0.949 1.049 0.464 0.461501e+19 18.664173 42.975846 0.283947e+05 4.453237 10.253957 0.100000e+01 0.000000 0.000000 0.918971e+08 7.963302 18.336180 0.176862e+07 6.247634 14.385709 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5633 -0.3483 -0.2180 0.6973 -80.7631 -78.5332 -82.1954 1.5267 2.0802 0.2847 -0.2659 1.9640 -1.6981 1.5267 2.0802 0.2847 13.0803 -1.3377 -0.5962 2.3886 1.5946 -10.0856 1.6035 0.8447 -0.8250 -2.4151 -3276.5057 -912.1767 -253.8303 0.4159 55.9772 14.1488 -0.4996 2.8425 0.0258 -685.7169 -594.3044 -196.4305 3.8732 2.3703 -2.1735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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