Gaussian 09 12-Jun-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.5914,.4018,-1.7188;-.6596,-2.5135,-2.1796;-1.7946,-1.9439,-.2451;.1152,-2.0855,-3.3222;-.9399,-3.8919,-2.0025;-2.1212,-3.287,.0132;-2.113,-1.1539,.4277;.5868,-3.0498,-4.2488;-.4524,-4.8401,-2.9648;-1.6944,-4.2619,-.867;-2.7,-3.5362,.8962;1.3478,-2.5744,-5.3411;.2801,-4.437,-4.0416;1.076,-.3438,-4.4861;-.6802,-5.8918,-2.8137;-1.9291,-5.3094,-.6972;1.594,-1.2206,-5.4606;1.7304,-3.2792,-6.0748;.6469,-5.1624,-4.763;1.248,.7275,-4.5503;2.1752,-.824,-6.2869;-1.0887,-1.565,-1.3071;.3607,-.7618,-3.4516;-1.0683,2.2053,-1.8122;-1.3578,3.4031,-1.8585;-1.7209,4.7824,-1.9186;-2.333,5.4209,-.8169;-1.4812,5.5494,-3.0804;-2.6874,6.7667,-.8774;-2.5251,4.8434,.0828;-1.8387,6.8947,-3.1343;-1.0128,5.0722,-3.9363;-2.4428,7.5116,-2.0348;-3.1576,7.2371,-.017;-1.6451,7.4654,-4.0395;-2.7209,8.5614,-2.0798;1.4479,.5197,-.1102;3.7229,.6527,1.6833;2.9976,.2306,2.9283;4.6414,-.358,1.0895;4.0361,2.0962,1.4634;3.4238,-.7301,3.5719;1.9376,1.0154,3.3015;4.2375,-1.3697,1.151;4.8841,-.1086,.0534;5.5862,-.3511,1.6605;3.2269,2.7734,1.744;4.9033,2.3516,2.0997;4.3248,2.2916,.4276;1.5687,1.6154,2.5718;1.0936,.8603,4.4187;-.1226,1.5655,4.4055;1.4263,.0733,5.5342;-.9939,1.4835,5.4876;-.3798,2.1756,3.5423;.5408,.0023,6.61;2.3581,-.4738,5.5454;-.6681,.7005,6.5985;-1.9306,2.0335,5.4599;.8061,-.6092,7.4685;-1.3484,.6364,7.443;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3395255.1.iqtc12.q/Gau-128706.inp" -scrdir="/scratch/3395255.1.iqtc12.q/" chk=os_ts_xat_5.chk mem=6GB nprocshared=16 #p ub3lyp/gen pseudo=cards SCF=(DIRECT,CONVER=8,XQC,FERMI) POP=FULL 5D 1/38=1,62=5,160=20/1 2/12=2,15=1,17=6,18=5,40=1/2 1/38=1,53=2,62=5,63=1,160=20/22 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,49=2048,74=-5,75=-5,89=1,116=2/1,2 4//1 6/7=3,28=1/1 1/53=2,62=5,63=1,160=20/22 3/5=7,6=11,8=11,11=2,16=1,17=8,25=1,30=1,49=2048,74=-5,75=-5,82=7,89=1,116=2/1,2 4//1 6/7=3,28=1/1 1/53=2,62=5,63=1,160=20/22(-3) 99/5=5/99 Title 2 0 -1 -1 0 2 -2 1 1 1 1 2 3 4 5 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 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 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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 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. 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 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 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.5914,.4018,-1.7188;-.6596,-2.5135,-2.1796;-1.7946,-1.9439,-.2451;.1152,-2.0855,-3.3223;-.9399,-3.8919,-2.0025;-2.1212,-3.287,.0132;-2.113,-1.1539,.4277;.5868,-3.0498,-4.2488;-.4524,-4.8401,-2.9648;-1.6944,-4.2619,-.867;-2.7,-3.5362,.8962;1.3478,-2.5744,-5.3411;.2801,-4.437,-4.0416;1.076,-.3438,-4.4861;-.6802,-5.8918,-2.8137;-1.9291,-5.3094,-.6972;1.594,-1.2206,-5.4606;1.7304,-3.2792,-6.0748;.6469,-5.1624,-4.763;1.248,.7275,-4.5503;2.1752,-.824,-6.2869;-1.0887,-1.5649,-1.3071;.3606,-.7617,-3.4517;-1.0683,2.2053,-1.8122;-1.3578,3.4031,-1.8586;-1.7209,4.7824,-1.9186;-2.333,5.4209,-.8169;-1.4812,5.5494,-3.0804;-2.6874,6.7667,-.8774;-2.5251,4.8434,.0828;-1.8387,6.8947,-3.1343;-1.0128,5.0722,-3.9363;-2.4428,7.5116,-2.0348;-3.1576,7.2371,-.0171;-1.6451,7.4654,-4.0395;-2.7209,8.5614,-2.0798;1.4479,.5197,-.1102;3.7229,.6527,1.6833;2.9976,.2306,2.9283;4.6415,-.358,1.0895;4.0361,2.0962,1.4634;3.4238,-.7301,3.5719;1.9376,1.0154,3.3015;4.2375,-1.3697,1.151;4.8841,-.1086,.0534;5.5862,-.3511,1.6605;3.2269,2.7734,1.744;4.9033,2.3516,2.0997;4.3248,2.2916,.4276;1.5687,1.6154,2.5718;1.0936,.8603,4.4187;-.1226,1.5655,4.4055;1.4263,.0733,5.5342;-.9939,1.4835,5.4876;-.3798,2.1756,3.5423;.5408,.0023,6.61;2.3581,-.4738,5.5454;-.6681,.7005,6.5985;-1.9306,2.0335,5.4599;.8061,-.6092,7.4685;-1.3484,.6364,7.443;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 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0.46619 0.46768 0.47124 0.47220 0.48016 0.48372 0.48481 0.49271 0.49851 0.50381 0.50679 0.51063 0.51647 0.52016 0.52658 0.53213 0.53516 0.54547 0.55112 0.55551 0.56387 0.56688 0.57158 0.57816 0.59097 0.59423 0.61022 0.61274 0.61841 0.62369 0.63604 0.64147 0.64247 0.64602 0.64982 0.65052 0.65625 0.65831 0.66141 0.66788 0.67272 0.67767 0.68109 0.68881 0.69192 0.69282 0.70120 0.70298 0.70627 0.71125 0.71566 0.71900 0.72789 0.73162 0.73420 0.73817 0.74056 0.74893 0.75056 0.75505 0.75603 0.76304 0.76871 0.77663 0.78151 0.78349 0.78703 0.78888 0.79597 0.80632 0.80851 0.81656 0.81795 0.82163 0.83352 0.84592 0.85180 0.85330 0.85806 0.86399 0.88197 0.89381 0.90510 0.90577 0.91013 0.91828 0.92913 0.94106 0.94692 0.95651 0.95924 0.97050 0.97806 0.98172 0.98528 0.98701 1.00703 1.01196 1.02599 1.03620 1.03765 1.04272 1.04430 1.04949 1.05245 1.05936 1.06355 1.07277 1.07510 1.08682 1.08868 1.09316 1.09999 1.11076 1.11854 1.13351 1.14582 1.15334 1.16283 1.18523 1.19086 1.20402 1.20628 1.21497 1.21859 1.22100 1.23950 1.24078 1.24660 1.25271 1.26370 1.27078 1.27582 1.27800 1.28504 1.29116 1.29406 1.29490 1.29741 1.30050 1.30172 1.30657 1.31442 1.31712 1.31776 1.32021 1.32124 1.32204 1.35000 1.36019 1.36290 1.37488 1.38503 1.39535 1.40351 1.41540 1.45632 1.46466 1.47412 1.47627 1.48838 1.52984 1.53609 1.53720 1.55604 1.57302 1.58010 1.59331 1.59563 1.59880 1.61193 1.61495 1.61841 1.62469 1.63378 1.64137 1.65212 1.65468 1.66295 1.66968 1.67273 1.68937 1.70905 1.71414 1.71868 1.72273 1.73414 1.73590 1.73745 1.74533 1.75422 1.76248 1.76583 1.76693 1.76928 1.77190 1.77724 1.78557 1.78702 1.80049 1.80159 1.81057 1.82026 1.83224 1.83752 1.84190 1.84253 1.84765 1.86048 1.87035 1.88855 1.89727 1.92603 1.93194 1.93933 1.94312 1.94616 1.94670 1.94736 1.96311 1.96694 1.96704 1.97209 2.00756 2.01722 2.01848 2.02234 2.02301 2.02798 2.03577 2.03611 2.03776 2.06397 2.07841 2.08625 2.09151 2.09219 2.09937 2.10081 2.10925 2.11578 2.11680 2.11863 2.14149 2.14565 2.16109 2.18021 2.18226 2.20048 2.20560 2.23757 2.23890 2.26196 2.27827 2.29047 2.29533 2.31323 2.34693 2.36901 2.37937 2.38012 2.38209 2.39956 2.41501 2.42354 2.43085 2.43475 2.43558 2.45009 2.45100 2.45607 2.46397 2.48242 2.49322 2.50116 2.50144 2.50865 2.51343 2.51427 2.51821 2.52879 2.53958 2.54501 2.55680 2.56763 2.60375 2.61059 2.62513 2.62691 2.63605 2.63780 2.66636 2.67398 2.68377 2.68732 2.71974 2.74845 2.75905 2.78132 2.80494 2.83740 2.88041 2.91341 2.93532 2.96760 3.10139 3.10322 3.13394 3.20220 3.21413 3.25204 3.29258 3.38324 7.10121 57.36895 57.39289 57.53251 78.38508 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= 597 597 598 599 599 MxSgAt= 61 MxSgA2= 61. -0.18558 -0.18558 -0.18558 -0.18558 -0.18558 -0.04109 -0.04109 -0.04109 -0.00140 0.11336 0.11336 0.11336 0.11518 0.18557 0.18557 0.18557 0.18557 0.18557 1.13563 1.13563 1.13563 1.13563 1.13563 2.50275 2.50275 2.50275 2.83403 57.26974 57.26974 57.26974 78.05289 -4.26200 -2.60673 -2.60673 -2.60673 -0.19884 -0.18558 -0.18558 -0.18558 -0.18558 -0.18558 -0.04109 -0.04109 -0.04109 -0.00140 0.11336 0.11336 0.11336 0.11518 0.18557 0.18557 0.18557 0.18557 0.18557 1.13563 1.13563 1.13563 1.13563 1.13563 2.50275 2.50275 2.50275 2.83403 57.26974 57.26974 57.26974 78.05289 -10.11696 -10.11658 -10.11544 -10.11510 -10.09743 -10.09051 -10.08802 -1.06966 -0.95116 -0.90468 -0.85048 -0.81640 -0.80041 -0.76790 -0.70286 -0.68403 -0.65761 -0.61116 -0.59215 -0.56352 -0.55140 -0.54113 -0.51757 -0.51505 -0.51044 -0.50191 -0.49674 -0.47551 -0.46347 -0.46145 -0.45629 -0.45050 -0.43842 -0.43568 -0.37712 -0.35179 -0.34407 -0.30324 -0.23574 -0.15053 -0.13852 -0.07211 -0.01082 -0.00156 0.00436 0.01795 0.03170 0.04379 0.05156 0.05913 0.06251 0.06854 0.07677 0.08452 0.08825 0.10318 0.11398 0.13109 0.13992 0.15685 0.17796 0.18852 0.20298 0.24134 0.27154 0.33679 0.35134 0.36270 0.37519 0.38178 0.39013 0.40053 0.41443 0.42008 0.42619 0.43663 0.44919 0.45279 0.45506 0.46471 0.47248 0.47852 0.49295 0.50943 0.53105 0.55424 0.57027 0.58586 0.61490 0.62546 0.63516 0.64987 0.65908 0.66899 0.67611 0.69499 0.70113 0.71219 0.72628 0.73608 0.74754 0.75876 0.75962 0.76301 0.78802 0.78956 0.81248 0.82092 0.84075 0.88006 0.89804 0.90914 0.95507 0.97145 0.99092 1.01111 1.03648 1.06584 1.09116 1.10089 1.14246 1.18697 1.21084 1.23873 1.25086 1.26985 1.29107 1.29587 1.31383 1.31761 1.32060 1.35956 1.46234 1.46484 1.52609 1.55517 1.59004 1.60978 1.62186 1.63515 1.65321 1.67097 1.70605 1.71833 1.73322 1.76494 1.76744 1.78278 1.79407 1.83156 1.83819 1.85644 1.88707 1.89289 1.92635 1.94608 1.96084 1.96626 2.01394 2.02100 2.03265 2.06078 2.09910 2.11533 2.14436 2.17872 2.19974 2.23508 2.28537 2.29314 2.34557 2.38154 2.39862 2.41479 2.45099 2.48948 2.49966 2.50772 2.52778 2.54422 2.62437 2.66458 2.75535 2.77992 2.87556 3.09882 3.20084 -18.94357 -14.19740 -10.13072 -10.13013 -10.11722 -10.11696 -10.11658 -10.11544 -10.11510 -10.09743 -10.09051 -10.08802 -1.06966 -0.95116 -0.90468 -0.85048 -0.81640 -0.80041 -0.76790 -0.70286 -0.68403 -0.65761 -0.61116 -0.59215 -0.56352 -0.55140 -0.54113 -0.51757 -0.51505 -0.51044 -0.50191 -0.49674 -0.47551 -0.46347 -0.46145 -0.45629 -0.45050 -0.43842 -0.43568 -0.37712 -0.35179 -0.34407 -0.30324 -0.23574 -0.15053 -0.13852 -0.07211 -0.01082 -0.00156 0.00436 0.01795 0.03170 0.04379 0.05156 0.05913 0.06251 0.06854 0.07677 0.08452 0.08825 0.10318 0.11398 0.13109 0.13992 0.15685 0.17796 0.18852 0.20298 0.24134 0.27154 0.33679 0.35134 0.36270 0.37519 0.38178 0.39013 0.40053 0.41443 0.42008 0.42619 0.43663 0.44919 0.45279 0.45506 0.46471 0.47248 0.47852 0.49295 0.50943 0.53105 0.55424 0.57027 0.58586 0.61490 0.62546 0.63516 0.64987 0.65908 0.66899 0.67611 0.69499 0.70113 0.71219 0.72628 0.73608 0.74754 0.75876 0.75962 0.76301 0.78802 0.78956 0.81248 0.82092 0.84075 0.88006 0.89804 0.90914 0.95507 0.97145 0.99092 1.01111 1.03648 1.06584 1.09116 1.10089 1.14246 1.18697 1.21084 1.23873 1.25086 1.26985 1.29107 1.29587 1.31383 1.31761 1.32060 1.35956 1.46234 1.46484 1.52609 1.55517 1.59004 1.60978 1.62186 1.63515 1.65321 1.67097 1.70605 1.71833 1.73322 1.76494 1.76744 1.78278 1.79407 1.83156 1.83819 1.85644 1.88707 1.89289 1.92635 1.94608 1.96084 1.96626 2.01394 2.02100 2.03265 2.06078 2.09910 2.11533 2.14436 2.17872 2.19974 2.23508 2.28537 2.29314 2.34557 2.38154 2.39862 2.41479 2.45099 2.48948 2.49966 2.50772 2.52778 2.54422 2.62437 2.66458 2.75535 2.77992 2.87556 3.09882 3.20084 -10.11407 -10.10900 -10.08801 -0.91922 -0.84592 -0.81535 -0.80408 -0.69705 -0.68040 -0.61348 -0.55849 -0.55700 -0.51703 -0.50715 -0.45610 -0.44800 -0.43978 -0.38582 -0.35430 -0.34428 -0.34158 -0.31851 -0.16612 -0.15021 -0.07925 -0.05542 -0.00872 0.02193 0.04006 0.05001 0.07990 0.08879 0.10542 0.15527 0.15798 0.17429 0.18862 0.31039 0.32317 0.36174 0.36561 0.37090 0.38248 0.41004 0.41463 0.42397 0.43772 0.45532 0.46039 0.46301 0.47281 0.51645 0.51882 0.53370 0.54132 0.61987 0.63576 0.64890 0.66741 0.67077 0.68309 0.71130 0.72271 0.75220 0.79004 0.79400 0.85360 0.94688 0.97985 0.98478 1.03736 1.05053 1.05934 1.05980 1.13965 1.15751 1.24132 1.27739 1.29297 1.29397 1.29525 1.31717 1.38960 1.41124 1.54866 1.58868 1.59943 1.60857 1.70772 1.74757 1.75199 1.76177 1.77515 1.83279 1.83565 1.92633 1.94314 1.94318 1.96282 1.96571 2.08311 2.09173 2.10062 2.16226 2.24527 2.34238 2.37666 2.43479 2.45308 2.49875 2.51032 2.54960 2.57403 2.62886 2.90863 3.04304 3.23310 -10.11690 -10.11687 -10.11623 -10.11495 -10.11494 -10.11407 -10.10900 -10.08801 -0.91922 -0.84592 -0.81535 -0.80408 -0.69705 -0.68040 -0.61348 -0.55849 -0.55700 -0.51703 -0.50715 -0.45610 -0.44800 -0.43978 -0.38582 -0.35430 -0.34428 -0.34158 -0.31851 -0.16612 -0.15021 -0.07925 -0.05542 -0.00872 0.02193 0.04006 0.05001 0.07990 0.08879 0.10542 0.15527 0.15798 0.17429 0.18862 0.31039 0.32317 0.36174 0.36561 0.37090 0.38248 0.41004 0.41463 0.42397 0.43772 0.45532 0.46039 0.46301 0.47281 0.51645 0.51882 0.53370 0.54132 0.61987 0.63576 0.64890 0.66741 0.67077 0.68309 0.71130 0.72271 0.75220 0.79004 0.79400 0.85360 0.94688 0.97985 0.98478 1.03736 1.05053 1.05934 1.05980 1.13965 1.15751 1.24132 1.27739 1.29297 1.29397 1.29525 1.31717 1.38960 1.41124 1.54866 1.58868 1.59943 1.60857 1.70772 1.74757 1.75199 1.76177 1.77515 1.83279 1.83565 1.92633 1.94314 1.94318 1.96282 1.96571 2.08311 2.09173 2.10062 2.16226 2.24527 2.34238 2.37666 2.43479 2.45308 2.49875 2.51032 2.54960 2.57403 2.62886 2.90863 3.04304 3.23310 0.03627 0.03627 0.03627 0.41927 0.41927 0.41927 3.67462 -0.73223 -0.29512 -0.29512 -0.29512 0.03627 0.03627 0.03627 0.41927 0.41927 0.41927 3.67462 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. 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= 225 225 225 225 225 MxSgAt= 22 MxSgA2= 22. 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 1 Cu 63 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 2 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 3 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 4 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 5 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 6 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 8 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 9 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 10 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 12 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 13 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 14 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 15 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 16 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 17 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 18 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 19 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 20 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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2.311762 1.883829 2.035263 2.080180 2.135693 1.858140 2.375260 2.936090 1.945143 2.680012 1.756931 2.073304 1.874981 2.398731 1.886553 2.398027 1.908972 1.897782 2.382971 2.152636 2.282347 2.135977 1.939404 1.969878 1.947762 1.943616 2.042885 3.178650 2.952339 1.992921 2.697024 1.955079 1.970629 2.026451 2.119657 2.115482 2.045668 2.651398 2.603513 2.479681 2.105060 2.465162 2.430859 2.299327 2.323023 2.392254 2.449439 2.472120 2.536950 2.383696 2.473055 2.369964 2.369702 2.327768 2.472405 2.242713 2.179946 2.354000 2.164598 2.335716 2.302116 2.500296 2.259273 2.369962 2.455213 2.483719 2.388503 2.419529 2.399106 2.681015 2.520098 2.600979 2.570174 2.603395 2.622106 2.633885 2.641759 2.768248 2.674902 2.687855 2.674227 2.700323 2.747962 2.733647 2.770594 2.908736 3.054981 2.998871 2.984379 3.154060 3.168783 2.939765 3.157082 2.979868 3.335676 3.189175 3.425149 3.438385 3.557360 3.541358 3.666163 3.268084 3.178711 3.614227 3.699665 3.318374 3.611763 3.627369 3.749416 3.854463 3.426392 3.455422 3.459860 3.489092 3.751296 3.565079 3.684738 3.575327 3.679611 3.624215 3.616519 3.904262 3.677911 3.847094 3.949423 4.278760 3.912706 4.170519 4.394568 4.204787 3.934221 4.299576 4.496605 4.042402 4.369201 4.554791 4.583775 4.534386 4.661250 4.594316 4.684352 4.698352 4.918480 4.847260 5.075158 5.280327 5.270358 beta 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.174911 -14.173114 -10.116728 -10.116595 -10.116303 -10.116268 -10.116250 -10.116027 -10.107511 -10.107404 -10.104281 -10.104231 -10.094488 -10.093867 -0.979917 -0.959112 -0.894671 -0.856070 -0.850973 -0.800004 -0.799348 -0.715380 -0.704437 -0.694895 -0.662308 -0.619829 -0.597878 -0.593291 -0.558602 -0.551277 -0.548855 -0.514563 -0.505436 -0.482683 -0.481002 -0.474897 -0.474740 -0.450898 -0.441733 -0.441523 -0.403519 -0.369405 -0.363406 -0.344379 -0.327543 -0.322463 -0.311012 -0.183440 -0.180287 -0.139929 -0.111735 -0.080511 -0.017400 -0.002201 0.013661 0.026798 0.048145 0.055032 0.062811 0.075039 0.081671 0.086310 0.098807 0.105797 0.121149 0.133500 0.146325 0.161054 0.173282 0.183401 0.196366 0.238411 0.279992 0.282289 0.309998 0.324682 0.354776 0.369548 0.370618 0.389504 0.395745 0.404116 0.417685 0.425272 0.438309 0.440399 0.445967 0.447593 0.454192 0.460714 0.465767 0.470319 0.479492 0.480688 0.488472 0.495658 0.500138 0.504107 0.536468 0.567570 0.567760 0.601923 0.642157 0.660474 0.661611 0.671201 0.675281 0.679977 0.700633 0.703225 0.728357 0.734649 0.741023 0.762894 0.765015 0.789577 0.805491 0.806132 0.827252 0.836265 0.852575 0.899008 0.908672 0.938802 0.964186 0.975444 0.985098 1.047353 1.050295 1.057652 1.070251 1.070628 1.090344 1.118568 1.157899 1.197692 1.220036 1.222838 1.249066 1.249705 1.275102 1.283154 1.307049 1.310381 1.321569 1.341366 1.345080 1.371608 1.377395 1.428759 1.487440 1.518208 1.542707 1.580148 1.584988 1.621884 1.640427 1.657926 1.663303 1.667171 1.724392 1.731917 1.732833 1.754410 1.773365 1.786449 1.798031 1.821216 1.830339 1.842025 1.929942 1.936162 1.972237 2.007096 2.018507 2.021545 2.037037 2.038428 2.079251 2.082930 2.110401 2.115264 2.123136 2.141988 2.165761 2.184265 2.201361 2.243144 2.253944 2.300142 2.385563 2.434186 2.439537 2.444601 2.449237 2.457137 2.480311 2.516368 2.546725 2.554177 2.584428 2.603094 2.625637 2.657673 2.679648 2.722155 2.801351 2.824849 2.931020 3.125148 3.213347 3.295578 22.025732 22.026059 15.938776 15.939977 15.940247 15.934176 15.933443 15.932785 15.933811 15.933953 15.933591 15.933760 15.932530 15.931666 1.794300 1.851309 1.664265 1.796809 1.678878 1.745929 1.776507 1.635839 1.683409 1.617531 1.657821 1.657681 1.210082 1.472292 1.564074 1.336441 1.598883 1.398766 1.518898 1.511960 1.408073 1.423039 1.113914 1.565749 1.540514 1.339525 1.256715 1.252008 1.425037 1.950423 2.061148 1.379708 1.388356 1.614493 1.693305 1.663961 1.716540 1.833896 2.014434 1.120355 1.106265 1.374832 1.468019 2.259416 1.352218 1.399705 1.635627 1.595113 2.122463 2.078012 1.792377 2.311762 1.883829 2.035263 2.080180 2.135693 1.858140 2.375260 2.936090 1.945143 2.680012 1.756931 2.073304 1.874981 2.398731 1.886553 2.398027 1.908972 1.897782 2.382971 2.152636 2.282347 2.135977 1.939404 1.969878 1.947762 1.943616 2.042885 3.178650 2.952339 1.992921 2.697024 1.955079 1.970629 2.026451 2.119657 2.115482 2.045668 2.651398 2.603513 2.479681 2.105060 2.465162 2.430859 2.299327 2.323023 2.392254 2.449439 2.472120 2.536950 2.383696 2.473055 2.369964 2.369702 2.327768 2.472405 2.242713 2.179946 2.354000 2.164598 2.335716 2.302116 2.500296 2.259273 2.369962 2.455213 2.483719 2.388503 2.419529 2.399106 2.681015 2.520098 2.600979 2.570174 2.603395 2.622106 2.633885 2.641759 2.768248 2.674902 2.687855 2.674227 2.700323 2.747962 2.733647 2.770594 2.908736 3.054981 2.998871 2.984379 3.154060 3.168783 2.939765 3.157082 2.979868 3.335676 3.189175 3.425149 3.438385 3.557360 3.541358 3.666163 3.268084 3.178711 3.614227 3.699665 3.318374 3.611763 3.627369 3.749416 3.854463 3.426392 3.455422 3.459860 3.489092 3.751296 3.565079 3.684738 3.575327 3.679611 3.624215 3.616519 3.904262 3.677911 3.847094 3.949423 4.278760 3.912706 4.170519 4.394568 4.204787 3.934221 4.299576 4.496605 4.042402 4.369201 4.554791 4.583775 4.534386 4.661250 4.594316 4.684352 4.698352 4.918480 4.847260 5.075158 5.280327 5.270358 5.730927832157D+02 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 2 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 3 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 4 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 5 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 6 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 8 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 9 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 10 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 12 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 13 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 14 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 15 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 16 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 17 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 18 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 19 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 20 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 21 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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 22 N 14 PT104.200S Thu Jun 12 10:00:45 2025 -10.11627 -10.11625 -10.11603 -10.10751 -10.10740 -10.10428 -10.10423 -10.09449 -10.09387 -0.97992 -0.95911 -0.89467 -0.85607 -0.85097 -0.80000 -0.79935 -0.71538 -0.70444 -0.69489 -0.66231 -0.61983 -0.59788 -0.59329 -0.55860 -0.55128 -0.54886 -0.51456 -0.50544 -0.48268 -0.48100 -0.47490 -0.47474 -0.45090 -0.44173 -0.44152 -0.40352 -0.36940 -0.36341 -0.34438 -0.32754 -0.32246 -0.31101 -0.18344 -0.18029 -0.13993 -0.11173 -0.08051 -0.01740 -0.00220 0.01366 0.02680 0.04814 0.05503 0.06281 0.07504 0.08167 0.08631 0.09881 0.10580 0.12115 0.13350 0.14632 0.16105 0.17328 0.18340 0.19637 0.23841 0.27999 0.28229 0.31000 0.32468 0.35478 0.36955 0.37062 0.38950 0.39575 0.40412 0.41769 0.42527 0.43831 0.44040 0.44597 0.44759 0.45419 0.46071 0.46577 0.47032 0.47949 0.48069 0.48847 0.49566 0.50014 0.50411 0.53647 0.56757 0.56776 0.60192 0.64216 0.66047 0.66161 0.67120 0.67528 0.67998 0.70063 0.70323 0.72836 0.73465 0.74102 0.76289 0.76502 0.78958 0.80549 0.80613 0.82725 0.83626 0.85258 0.89901 0.90867 0.93880 0.96419 0.97544 0.98510 1.04735 1.05030 1.05765 1.07025 1.07063 1.09034 1.11857 1.15790 1.19769 1.22004 1.22284 1.24907 1.24971 1.27510 1.28315 1.30705 1.31038 1.32157 1.34137 1.34508 1.37161 1.37739 1.42876 1.48744 1.51821 1.54271 1.58015 1.58499 1.62188 1.64043 1.65793 1.66330 1.66717 1.72439 1.73192 1.73283 1.75441 1.77336 1.78645 1.79803 1.82122 1.83034 1.84203 1.92994 1.93616 1.97224 2.00710 2.01851 2.02154 2.03704 2.03843 2.07925 2.08293 2.11040 2.11526 2.12314 2.14199 2.16576 2.18426 2.20136 2.24314 2.25394 2.30014 2.38556 2.43419 2.43954 2.44460 2.44924 2.45714 2.48031 2.51637 2.54672 2.55418 2.58443 2.60309 2.62564 2.65767 2.67965 2.72215 2.80135 2.82485 2.93102 3.12515 3.21335 3.29558 -14.17491 -14.17311 -10.11673 -10.11659 -10.11630 -10.11627 -10.11625 -10.11603 -10.10751 -10.10740 -10.10428 -10.10423 -10.09449 -10.09387 -0.97992 -0.95911 -0.89467 -0.85607 -0.85097 -0.80000 -0.79935 -0.71538 -0.70444 -0.69489 -0.66231 -0.61983 -0.59788 -0.59329 -0.55860 -0.55128 -0.54886 -0.51456 -0.50544 -0.48268 -0.48100 -0.47490 -0.47474 -0.45090 -0.44173 -0.44152 -0.40352 -0.36940 -0.36341 -0.34438 -0.32754 -0.32246 -0.31101 -0.18344 -0.18029 -0.13993 -0.11173 -0.08051 -0.01740 -0.00220 0.01366 0.02680 0.04814 0.05503 0.06281 0.07504 0.08167 0.08631 0.09881 0.10580 0.12115 0.13350 0.14632 0.16105 0.17328 0.18340 0.19637 0.23841 0.27999 0.28229 0.31000 0.32468 0.35478 0.36955 0.37062 0.38950 0.39575 0.40412 0.41769 0.42527 0.43831 0.44040 0.44597 0.44759 0.45419 0.46071 0.46577 0.47032 0.47949 0.48069 0.48847 0.49566 0.50014 0.50411 0.53647 0.56757 0.56776 0.60192 0.64216 0.66047 0.66161 0.67120 0.67528 0.67998 0.70063 0.70323 0.72836 0.73465 0.74102 0.76289 0.76502 0.78958 0.80549 0.80613 0.82725 0.83626 0.85258 0.89901 0.90867 0.93880 0.96419 0.97544 0.98510 1.04735 1.05030 1.05765 1.07025 1.07063 1.09034 1.11857 1.15790 1.19769 1.22004 1.22284 1.24907 1.24971 1.27510 1.28315 1.30705 1.31038 1.32157 1.34137 1.34508 1.37161 1.37739 1.42876 1.48744 1.51821 1.54271 1.58015 1.58499 1.62188 1.64043 1.65793 1.66330 1.66717 1.72439 1.73192 1.73283 1.75441 1.77336 1.78645 1.79803 1.82122 1.83034 1.84203 1.92994 1.93616 1.97224 2.00710 2.01851 2.02154 2.03704 2.03843 2.07925 2.08293 2.11040 2.11526 2.12314 2.14199 2.16576 2.18426 2.20136 2.24314 2.25394 2.30014 2.38556 2.43419 2.43954 2.44460 2.44924 2.45714 2.48031 2.51637 2.54672 2.55418 2.58443 2.60309 2.62564 2.65767 2.67965 2.72215 2.80135 2.82485 2.93102 3.12515 3.21335 3.29558 Gaussian 09 GINC-G8NODEAG1 ROOT Title ES64L-G09RevD.01 12-Jun-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen FTS #p ub3lyp/gen pseudo=cards opt=(calcfc,ts,noeigentest) INT=(Acc2E=11,Grid=Ultrafine) nosymm SCF=(DIRECT,CONVER=8,XQC,FERMI) scrf=(smd,solvent=toluene) freq cphf=conver=7 5D 7F NOFMM SCFCYC=500 Guess=Read Geom=Check 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 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 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.5914,.4018,-1.7188;-.6596,-2.5135,-2.1796;-1.7946,-1.9439,-.2451;.1152,-2.0855,-3.3223;-.9399,-3.8919,-2.0025;-2.1212,-3.287,.0132;-2.113,-1.1539,.4277;.5868,-3.0498,-4.2488;-.4524,-4.8401,-2.9648;-1.6944,-4.2619,-.867;-2.7,-3.5362,.8962;1.3478,-2.5744,-5.3411;.2801,-4.437,-4.0416;1.076,-.3438,-4.4861;-.6802,-5.8918,-2.8137;-1.9291,-5.3094,-.6972;1.594,-1.2206,-5.4606;1.7304,-3.2792,-6.0748;.6469,-5.1624,-4.763;1.248,.7275,-4.5503;2.1752,-.824,-6.2869;-1.0887,-1.5649,-1.3071;.3606,-.7617,-3.4517;-1.0683,2.2053,-1.8122;-1.3578,3.4031,-1.8586;-1.7209,4.7824,-1.9186;-2.333,5.4209,-.8169;-1.4812,5.5494,-3.0804;-2.6874,6.7667,-.8774;-2.5251,4.8434,.0828;-1.8387,6.8947,-3.1343;-1.0128,5.0722,-3.9363;-2.4428,7.5116,-2.0348;-3.1576,7.2371,-.0171;-1.6451,7.4654,-4.0395;-2.7209,8.5614,-2.0798;1.4479,.5197,-.1102;3.7229,.6527,1.6833;2.9976,.2306,2.9283;4.6415,-.358,1.0895;4.0361,2.0962,1.4634;3.4238,-.7301,3.5719;1.9376,1.0154,3.3015;4.2375,-1.3697,1.151;4.8841,-.1086,.0534;5.5862,-.3511,1.6605;3.2269,2.7734,1.744;4.9033,2.3516,2.0997;4.3248,2.2916,.4276;1.5687,1.6154,2.5718;1.0936,.8603,4.4187;-.1226,1.5655,4.4055;1.4263,.0733,5.5342;-.9939,1.4835,5.4876;-.3798,2.1756,3.5423;.5408,.0023,6.61;2.3581,-.4738,5.5454;-.6681,.7005,6.5985;-1.9306,2.0335,5.4599;.8061,-.6092,7.4685;-1.3484,.6364,7.443;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 chk=os_ts_xat_5.chk mem=6GB nprocshared=16 #p ub3lyp/gen pseudo=cards opt=(calcfc,ts,noeigentest) INT=(Acc2E=11,G 1/5=1,10=4,11=1,14=-1,18=20,26=4,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,25=1,30=1,49=2048,70=32201,71=2,72=13,74=-5,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,6=8,7=500,8=3,13=1,22=13,38=6,53=13,87=11/2,8 8/6=4,10=90,11=11,87=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1,87=11/1,2,10 10/6=1,7=7,13=1,31=1,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1,87=11/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,8=11,11=2,14=-2,16=1,17=8,25=1,30=1,49=2048,70=32205,71=1,72=13,74=-5,75=-5,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,7=500,8=3,13=1,22=13,38=5,53=13,87=11/2,8 7/30=1,87=11/1,2,3,16 1/5=1,11=1,14=-1,18=20,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 50 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.07 1.8678 2.6 1.4454 1.4177 1.3583 1.4062 1.0854 1.3303 1.4181 1.3525 1.4363 1.4126 1.381 1.0849 1.4136 1.4357 1.3633 1.0867 1.0868 1.3812 1.087 1.0867 1.4095 1.0869 1.3253 1.0853 1.2331 1.4275 1.4128 1.4127 1.3929 1.0862 1.393 1.0862 1.398 1.0874 1.398 1.0874 1.087 2.9 2.8998 1.5014 1.4892 1.4934 1.2323 1.3707 1.0911 1.093 1.1039 1.0919 1.1055 1.0929 1.0141 1.4087 1.4059 1.4051 1.3917 1.0879 1.3952 1.0806 1.3976 1.0866 1.396 1.0869 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 38 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 37 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 50 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 50 50 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 43 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 149.9964 96.2261 100.8026 119.5142 118.0543 122.4309 120.878 122.8174 116.3047 119.5679 117.5647 122.8671 119.4111 117.4322 123.1565 119.0385 119.5229 121.4386 117.0786 119.4547 123.4667 121.0936 118.3354 120.5709 119.5013 119.566 120.9326 119.5034 119.538 120.9587 120.9571 118.4919 120.5509 120.9347 122.8113 116.2541 118.9699 121.296 119.7341 117.3784 123.8422 118.7793 118.7694 120.9362 121.0691 117.9946 120.8656 118.829 120.3053 120.8435 118.8599 120.2966 120.4103 119.5778 120.0119 120.4351 119.5625 120.0024 119.4508 120.275 120.2741 128.4654 51.5358 96.9486 101.898 96.7669 115.9596 119.6822 117.9 119.0255 115.9963 124.8609 112.237 111.1033 108.5086 110.3159 107.0669 107.3892 113.97 107.6426 111.5792 106.863 109.176 107.2784 115.1009 128.0345 114.6944 117.1989 117.1035 123.3288 119.5484 120.3161 119.5565 120.1273 119.3661 119.734 120.8983 120.335 119.3448 120.3202 121.1856 118.8629 119.9515 119.2486 120.3273 120.4241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A107 A108 A109 A110 A111 A112 1 24 1 1 24 1 24 25 37 24 25 37 25 26 38 25 26 38 41 47 50 41 47 50 -1 -1 -1 -2 -2 -2 178.5889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0569 180.0012 179.9268 180.5668 180.0457 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 24 24 37 37 22 22 37 37 22 24 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 50 50 50 1 38 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 51 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 22 22 22 22 26 26 26 26 37 37 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 50 50 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 50 50 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 39 40 41 43 43 42 43 42 43 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 50 51 37 37 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 136.97 -43.1902 -98.5605 81.2793 50.2173 -129.4297 -72.475 107.878 -98.6903 56.4943 -55.3308 63.1205 -176.4485 99.8562 -141.6925 -21.2615 -0.1381 -179.9183 179.5919 -0.1883 -0.1991 179.6696 -179.9168 -0.0481 0.3324 -179.5158 -179.946 0.2058 -179.8767 0.0718 0.0513 179.9997 179.9542 -0.2081 -0.1147 179.723 -179.5242 0.3779 0.2439 -179.8541 179.577 -0.1954 0.3026 -179.8 -179.5582 0.3392 -0.1103 -179.9869 179.7531 -0.1235 0.1108 179.9857 -179.8366 0.0383 -0.0978 179.914 -179.9956 0.0162 -0.2832 179.8212 179.6123 -0.2833 -0.0601 179.8333 -179.9553 -0.0618 -0.0805 179.9523 179.9075 -0.0597 -179.832 0.1357 0.1385 -179.8937 -0.0011 179.9708 -179.9602 -0.0268 -0.0359 179.8975 179.9341 0.021 0.0099 -179.9032 0.0201 179.9867 -179.9124 0.0543 0.0322 -179.9556 179.944 -0.0438 0.0225 179.9593 -179.944 -0.0073 -0.0485 -179.9852 179.9393 0.0025 43.3328 161.7792 -77.7859 127.0259 -53.0198 125.1587 -58.5867 18.2804 -165.465 -132.9477 43.3069 -65.4621 58.583 176.4237 38.4298 162.4748 -79.6844 -169.8102 -45.7651 72.0756 60.8617 179.1905 -63.3609 -41.1353 77.1936 -165.3579 168.1841 -73.4871 43.9615 18.22 -179.5701 -165.7716 -3.5617 38.5532 -126.0875 -163.6877 17.9179 -1.4174 -179.8119 -178.6147 1.4863 -0.1567 179.9443 178.5306 -1.9385 0.1735 179.7044 0.0654 -179.8735 179.9638 0.0249 -0.1018 179.9715 -179.6271 0.4462 0.0084 -179.9881 179.9467 -0.0497 0.0103 -179.9932 179.9362 -0.0673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 351 366 Berny optimization. saddle point Step number 219 out of a maximum of 351 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01873 -0.00051 0.00128 0.00170 0.00226 0.00256 0.00292 0.00421 0.00532 0.00800 0.00915 0.01112 0.01261 0.01470 0.01590 0.01681 0.01696 0.01717 0.01753 0.01770 0.01802 0.01838 0.01884 0.01910 0.01945 0.01962 0.02078 0.02193 0.02226 0.02306 0.02326 0.02354 0.02372 0.02391 0.02418 0.02454 0.02536 0.02570 0.02594 0.02599 0.02693 0.02703 0.02760 0.02770 0.02775 0.02829 0.02868 0.02888 0.02927 0.02973 0.02989 0.03104 0.03249 0.03698 0.03737 0.04008 0.04091 0.04316 0.04419 0.04668 0.04840 0.05261 0.05690 0.05968 0.06500 0.07214 0.08239 0.08717 0.10149 0.10933 0.10942 0.11009 0.11062 0.11436 0.11508 0.11587 0.11939 0.12056 0.12170 0.12412 0.12488 0.12501 0.12610 0.12677 0.12904 0.12952 0.13014 0.13280 0.13383 0.13841 0.14161 0.14488 0.14572 0.14909 0.16468 0.16617 0.17522 0.17743 0.18605 0.19098 0.19158 0.19359 0.19391 0.19471 0.19477 0.19982 0.20216 0.20333 0.20410 0.20638 0.21296 0.21563 0.22067 0.23589 0.26536 0.27384 0.27579 0.28772 0.29089 0.29502 0.30629 0.31812 0.32604 0.32950 0.33780 0.34027 0.34653 0.34886 0.35259 0.35288 0.35382 0.35598 0.35864 0.35901 0.35970 0.36085 0.36099 0.36148 0.36276 0.36281 0.36299 0.36303 0.36323 0.36374 0.36488 0.36629 0.36813 0.36818 0.37034 0.37382 0.37819 0.38180 0.39161 0.41187 0.41914 0.41989 0.42115 0.43078 0.43128 0.43892 0.44064 0.46048 0.46801 0.46833 0.46991 0.47465 0.50535 0.50656 0.51183 0.51829 0.52864 0.53009 0.54705 0.56840 0.78441 0.80928 0.94427 R41 R3 R42 D109 A3 1 0.80357 -0.31320 0.17801 0.11344 0.11283 D108 D134 D135 D126 D116 2.020842695e-11 -5.11348677e-04 Linear search 1 2 3 4 5 0.06694178 0.04088325 0.00985653 0.00005863 0.00000005 0.01926582 0.00309660 0.00024538 0.00024443 0.00024443 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 3.95045 3.57873 4.89796 2.72203 2.67563 2.57657 2.65924 2.04897 2.51470 2.67663 2.55418 2.71465 2.67132 2.60575 2.04907 2.67275 2.71177 2.57731 2.05312 2.05379 2.61074 2.05371 2.05316 2.66255 2.05315 2.50401 2.05035 2.32206 2.70255 2.66704 2.66732 2.63298 2.05264 2.63295 2.05258 2.64119 2.05469 2.64123 2.05472 2.05389 5.02264 7.03742 2.80488 2.83574 2.84694 2.34194 2.61120 2.06143 2.06768 2.08579 2.06999 2.08428 2.06768 1.90942 2.65671 2.65984 2.65704 2.62946 2.05633 2.63754 2.04133 2.64074 2.05393 2.63764 2.05475 2.05292 3.02935 1.64473 1.58376 2.08066 2.06001 2.14252 2.10089 2.14296 2.03931 2.09810 2.04420 2.14088 2.08332 2.04886 2.15101 2.08411 2.07293 2.12614 2.04035 2.07942 2.16341 2.11697 2.06311 2.10310 2.08217 2.08722 2.11379 2.08867 2.08620 2.10831 2.10790 2.07085 2.10444 2.12802 2.13242 2.02273 2.07932 2.11664 2.08722 2.00354 2.21369 2.06576 2.08471 2.11110 2.10904 2.06305 2.10706 2.07678 2.09934 2.10732 2.07619 2.09967 2.10217 2.08589 2.09512 2.10185 2.08624 2.09509 2.08492 2.09866 2.09961 2.38516 0.73951 1.65217 1.75782 1.75650 2.01214 2.12237 2.03206 2.12496 2.01976 2.13846 1.94497 1.94117 1.91649 1.91179 1.87415 1.87268 1.99064 1.93075 1.92532 1.88048 1.86053 1.87096 2.02885 2.25596 1.99272 1.45175 2.04215 2.16329 2.07763 2.10626 2.08403 2.09289 2.08633 2.08179 2.11506 2.10072 2.08220 2.10027 2.11856 2.07265 2.09198 2.07687 2.10220 2.10412 3.19795 3.13584 3.12467 3.14219 3.13979 2.51156 0.81715 -2.30247 -3.01145 0.15211 0.88143 -2.23761 -1.72540 1.43875 -1.21267 1.85781 -0.73018 1.27809 -2.87419 2.34007 -1.93484 0.19606 -0.00233 3.13848 3.14047 -0.00190 0.00091 -3.14016 3.14124 0.00016 0.01873 3.14034 -3.12161 0.00000 -3.13247 0.00762 0.00060 3.14069 3.11854 -0.00039 -0.03129 3.13297 -3.13892 0.00281 0.00349 -3.13796 3.14159 -0.00080 -0.00002 -3.14083 3.14102 0.00021 0.00005 -3.14118 -3.14100 0.00095 -0.00041 3.14082 -3.14045 0.00077 -0.00252 3.13981 3.13892 -0.00194 -0.00192 3.14010 3.13983 -0.00134 0.00053 -3.14150 3.14131 -0.00072 -0.00088 -3.14098 3.13997 -0.00013 -3.13397 0.00615 0.00379 -3.13928 -0.00293 3.13505 3.14021 0.00303 -0.00084 -3.13803 -3.14039 -0.00342 0.00067 3.13764 0.00079 -3.13876 3.13791 -0.00163 -0.00043 3.13892 -3.13734 0.00201 -0.00053 -3.14013 3.13901 -0.00060 0.00035 3.13996 -3.13899 0.00062 0.94942 2.98879 -1.20409 1.22652 -1.28504 1.55542 -1.59175 -0.26275 2.87327 -2.88598 0.25004 -1.13679 1.00193 3.07207 0.61591 2.75463 -1.45842 -3.01637 -0.87765 1.19249 0.86735 2.99037 -1.22572 -0.91779 1.20524 -3.01085 2.74771 -1.41246 0.65465 0.07549 3.09518 -3.07172 -0.05204 0.75250 -2.28570 -3.02792 0.13017 -0.00617 -3.13126 -3.12792 0.01663 -0.00198 -3.14062 3.12744 -0.01357 0.00266 -3.13835 0.00028 -3.13977 3.13890 -0.00115 -0.00169 -3.14058 3.13930 0.00041 0.00073 -3.14149 3.14076 -0.00146 -0.00002 -3.14098 3.13884 -0.00212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00709 0.01580 -0.04408 -0.01025 -0.01275 -0.28386 -0.28752 -0.01213 -0.01579 0.42756 0.44408 -0.02826 -0.01174 0.01610 0.04830 0.00236 0.00299 -0.00120 0.03630 0.03693 0.03274 -0.00220 -0.00072 -0.00327 -0.00178 0.00106 -0.00007 0.00218 0.00105 -0.00323 0.00004 -0.00433 -0.00106 0.00058 0.00008 -0.00002 -0.00052 0.00434 0.00053 0.00376 -0.00005 0.00226 0.00181 0.00069 0.00024 -0.00303 -0.00151 0.00047 -0.00018 0.00167 0.00102 -0.00050 -0.00003 -0.00168 -0.00121 0.00001 -0.00046 0.00053 0.00006 0.00012 -0.00033 0.00060 0.00014 -0.00027 -0.00009 -0.00075 -0.00057 -0.00088 -0.00107 -0.00022 -0.00040 -0.00012 -0.00039 0.00034 0.00008 -0.00181 -0.00154 -0.00072 -0.00045 0.00151 0.00254 -0.00246 -0.00177 -0.00095 -0.00025 0.00482 0.00264 0.00331 0.00113 -0.00190 -0.00061 -0.00259 -0.00131 -0.00286 -0.00223 -0.00065 -0.00002 0.00241 0.00226 0.00111 0.00097 -0.00004 0.00010 -0.00067 -0.00052 0.00159 0.00179 0.00129 -0.02348 -0.01072 -0.01576 -0.01767 -0.01725 -0.01916 -0.01664 -0.01855 -0.01304 -0.01293 -0.01334 -0.01232 -0.01221 -0.01262 -0.01258 -0.01247 -0.01288 0.00224 0.00321 0.00297 0.00261 0.00358 0.00334 0.00307 0.00404 0.00380 -0.00430 0.01166 -0.00622 0.00973 -0.00329 -0.01674 -0.00944 -0.00873 0.00615 0.00685 0.00133 0.00075 0.00065 0.00008 -0.00103 -0.00095 -0.00032 -0.00024 -0.00039 -0.00095 0.00019 -0.00037 -0.00027 -0.00021 -0.00035 -0.00029 -0.00020 0.00002 0.00036 0.00059 0.00054 0.00031 0.00048 0.00025 3.95003 3.57892 4.89115 2.72163 2.67566 2.57633 2.65920 2.04928 2.51499 2.67673 2.55400 2.71460 2.67137 2.60578 2.04911 2.67280 2.71185 2.57729 2.05312 2.05383 2.61065 2.05374 2.05315 2.66262 2.05307 2.50396 2.05037 2.32203 2.70350 2.66710 2.66774 2.63308 2.05265 2.63267 2.05257 2.64099 2.05465 2.64099 2.05452 2.05383 5.01790 7.08587 2.80475 2.83573 2.84684 2.34198 2.61114 2.06145 2.06775 2.08585 2.06998 2.08432 2.06770 1.90956 2.65670 2.65988 2.65712 2.62962 2.05658 2.63738 2.04132 2.64075 2.05391 2.63764 2.05476 2.05292 3.04506 1.64485 1.58511 2.08081 2.06000 2.14237 2.10043 2.14303 2.03969 2.09818 2.04387 2.14114 2.08312 2.04908 2.15099 2.08404 2.07277 2.12638 2.04033 2.07929 2.16356 2.11711 2.06290 2.10318 2.08207 2.08720 2.11391 2.08849 2.08624 2.10846 2.10785 2.07094 2.10440 2.12821 2.13257 2.02240 2.07942 2.11661 2.08715 2.00794 2.20932 2.06578 2.08441 2.11352 2.10764 2.06202 2.10790 2.07779 2.09747 2.10754 2.07670 2.09892 2.10197 2.08585 2.09536 2.10237 2.08546 2.09536 2.08456 2.09909 2.09954 2.40822 0.73225 1.65222 1.75914 1.75564 2.01209 2.12283 2.03145 2.12526 2.01922 2.13869 1.94432 1.94127 1.91583 1.91217 1.87505 1.87264 1.98966 1.93144 1.92478 1.88135 1.86078 1.87069 2.02859 2.25596 1.99436 1.44036 2.04318 2.16233 2.07755 2.10593 2.08458 2.09266 2.08665 2.08133 2.11520 2.10110 2.08210 2.09998 2.11843 2.07249 2.09227 2.07670 2.10227 2.10422 3.21753 3.14293 3.14047 3.09810 3.12954 2.49881 0.53329 -2.58999 -3.02358 0.13633 1.30899 -1.79353 -1.75365 1.42700 -1.19658 1.90612 -0.72782 1.28108 -2.87539 2.37637 -1.89792 0.22880 -0.00454 3.13777 3.13720 -0.00368 0.00198 -3.14023 -3.13977 0.00121 0.01550 3.14038 -3.12594 -0.00106 -3.13189 0.00770 0.00058 3.14017 3.12288 0.00014 -0.02753 3.13291 -3.13667 0.00463 0.00418 -3.13772 3.13856 -0.00231 0.00045 -3.14101 -3.14049 0.00124 -0.00045 -3.14121 3.14050 -0.00026 -0.00039 3.14035 -3.13992 0.00083 -0.00239 3.13948 3.13952 -0.00180 -0.00219 3.14001 3.13908 -0.00191 -0.00036 3.14061 3.14110 -0.00112 -0.00100 -3.14136 3.14031 -0.00005 -3.13578 0.00460 0.00307 -3.13973 -0.00142 3.13759 3.13775 0.00126 -0.00180 -3.13828 -3.13557 -0.00078 0.00398 3.13877 -0.00111 -3.13937 3.13532 -0.00294 -0.00329 3.13669 -3.13799 0.00199 0.00188 -3.13787 3.14012 0.00037 0.00031 3.14006 -3.13966 0.00009 0.95101 2.99058 -1.20280 1.20305 -1.29576 1.53966 -1.60941 -0.28000 2.85411 -2.90262 0.23149 -1.14982 0.98901 3.05873 0.60359 2.74242 -1.47104 -3.02895 -0.89012 1.17961 0.86959 2.99358 -1.22274 -0.91518 1.20881 -3.00751 2.75078 -1.40842 0.65844 0.07120 3.10683 -3.07794 -0.04230 0.74921 -2.30244 -3.03736 0.12144 -0.00002 -3.12441 -3.12659 0.01738 -0.00133 -3.14054 3.12641 -0.01452 0.00234 -3.13859 -0.00011 -3.14072 3.13909 -0.00152 -0.00196 -3.14080 3.13895 0.00012 0.00053 -3.14147 3.14113 -0.00088 0.00051 -3.14067 3.13931 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.590995 0.112620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426540e-04 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 50 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0905 1.8938 2.5919 1.4404 1.4159 1.3635 1.4072 1.0843 1.3307 1.4164 1.3516 1.4365 1.4136 1.3789 1.0843 1.4144 1.435 1.3639 1.0865 1.0868 1.3815 1.0868 1.0865 1.409 1.0865 1.3251 1.085 1.2288 1.4301 1.4113 1.4115 1.3933 1.0862 1.3933 1.0862 1.3977 1.0873 1.3977 1.0873 1.0869 2.6579 3.724 1.4843 1.5006 1.5065 1.2393 1.3818 1.0909 1.0942 1.1038 1.0954 1.103 1.0942 1.0104 1.4059 1.4075 1.406 1.3915 1.0882 1.3957 1.0802 1.3974 1.0869 1.3958 1.0873 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 38 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 37 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 50 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 50 50 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 43 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 173.569 94.2361 90.7426 119.2128 118.0298 122.7573 120.3722 122.7824 116.8438 120.2125 117.1238 122.6636 119.3653 117.3911 123.2436 119.4105 118.7704 121.8191 116.9035 119.142 123.9544 121.2934 118.2076 120.499 119.2996 119.589 121.1114 119.6722 119.5306 120.7971 120.7738 118.6508 120.5754 121.9267 122.1788 115.8941 119.1363 121.2746 119.589 114.7946 126.8349 118.3591 119.4449 120.9571 120.839 118.2039 120.7256 118.9907 120.2832 120.7404 118.9568 120.3023 120.4455 119.5128 120.0416 120.4274 119.5328 120.0396 119.4571 120.2441 120.2987 136.6596 42.3706 94.6624 100.7158 100.64 115.2873 121.6031 116.4283 121.7512 115.7235 122.5245 111.4384 111.221 109.8066 109.5372 107.3807 107.2965 114.055 110.6236 110.3128 107.7433 106.6002 107.198 116.2447 129.257 114.1743 83.1791 117.0065 123.9477 119.0392 120.68 119.4061 119.9136 119.5382 119.2778 121.184 120.3622 119.3014 120.3363 121.3844 118.754 119.8614 118.9959 120.447 120.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 A108 A109 A110 A111 1 24 1 1 24 24 25 37 24 25 25 26 38 25 26 41 47 50 41 47 -1 -1 -1 -2 -2 183.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6705 179.0302 180.034 179.8966 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 24 24 37 37 22 22 37 37 22 24 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 50 50 50 1 38 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 51 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 22 22 22 22 26 26 26 26 37 37 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 50 50 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 50 50 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 39 40 41 43 43 42 43 42 43 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 50 51 37 37 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 46.8193 -131.922 -172.5432 8.7155 50.5023 -128.2058 -98.8579 82.434 -69.4811 106.4449 -41.8365 73.229 -164.6792 134.0761 -110.8584 11.2334 -0.1335 179.8219 179.9357 -0.1088 0.0524 -179.918 -180.0203 0.0094 1.0731 179.9283 -178.855 0.0002 -179.4774 0.4367 0.0344 179.9485 178.6792 -0.0223 -1.7929 179.5057 -179.8471 0.1613 0.1999 -179.7917 180.0 -0.0457 -0.0014 -179.9563 -180.0329 0.0122 0.0028 -179.9763 180.0337 0.0546 -0.0233 179.9555 -179.9347 0.044 -0.1441 179.8978 179.8471 -0.111 -0.1103 179.9143 179.8987 -0.0767 0.0301 180.0051 179.984 -0.041 -0.0505 -179.9648 179.907 -0.0072 -179.5635 0.3522 0.217 -179.8673 -0.1679 179.625 179.921 0.1737 -0.0484 -179.7957 -179.931 -0.1958 0.0384 179.7735 0.045 -179.8377 179.7891 -0.0937 -0.0249 179.8468 -179.7565 0.1152 -0.0302 -179.9164 179.852 -0.0343 0.0201 179.9063 -179.8509 0.0353 54.3975 171.2449 -68.9895 70.2745 -73.6275 89.119 -91.2003 -15.0542 164.6264 -165.3544 14.3263 -65.1331 57.4066 176.0166 35.2889 157.8286 -83.5615 -172.825 -50.2854 68.3246 49.6953 171.3355 -70.2283 -52.5853 69.0549 -172.5089 157.432 -80.9278 37.5084 4.3254 177.3406 -175.9967 -2.9815 43.1149 -130.9609 -173.4869 7.4584 -0.3533 -179.408 -179.2166 0.9528 -0.1135 -179.9441 179.189 -0.7773 0.1523 -179.814 0.016 -179.8954 179.8457 -0.0657 -0.0968 -179.9421 179.8689 0.0236 0.0421 -179.9944 179.9526 -0.0839 -0.0014 -179.9648 179.8422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.0774453 0.0675273 0.0460997 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 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 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNC2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:.0715,.55,-1.5541;-.4725,-2.333,-1.6629;.9375,-1.8864,.1164;-1.2266,-1.8375,-2.7857;-.4987,-3.7181,-1.3701;.9694,-3.245,.4815;1.5011,-1.1532,.6824;-1.9817,-2.7291,-3.5864;-1.2746,-4.5987,-2.1984;.2537,-4.1621,-.2588;1.5609,-3.5407,1.3408;-2.6928,-2.168,-4.6727;-1.9869,-4.1268,-3.2615;-1.851,-.0029,-4.0458;-1.2819,-5.6578,-1.9562;.2593,-5.2182,-.0019;-2.6276,-.8073,-4.903;-3.2848,-2.8135,-5.3161;-2.5699,-4.8033,-3.8802;-1.7734,1.0724,-4.1808;-3.163,-.3495,-5.7282;.2396,-1.4359,-.9233;-1.1745,-.5082,-3.0246;-.2904,2.3157,-2.1354;-.5716,3.4352,-2.5568;-.8925,4.7414,-3.0426;-2.0003,5.453,-2.5344;-.1084,5.354,-4.0437;-2.3077,6.7261,-3.01;-2.6105,4.995,-1.7613;-.4221,6.6272,-4.5144;.7493,4.8188,-4.4409;-1.5222,7.3204,-4.0016;-3.1642,7.2577,-2.6026;.1968,7.0816,-5.2843;-1.7641,8.3141,-4.3693;1.8895,1.4226,.0741;3.7983,1.21,1.9114;3.0284,.2836,2.7786;4.892,.5732,1.1051;3.9927,2.6579,2.2795;3.0844,-.9457,2.6314;2.2568,.8802,3.7574;4.6141,-.4297,.7781;5.149,1.1839,.2343;5.8036,.4786,1.7202;3.0624,3.1895,2.5069;4.6555,2.7502,3.1561;4.4684,3.1986,1.4558;2.2318,1.8903,3.7528;1.3875,.287,4.6896;.6159,1.1542,5.4857;1.266,-1.1011,4.8772;-.2576,.6495,6.4441;.7045,2.2296,5.3449;.3845,-1.5905,5.8424;1.8586,-1.7701,4.2704;-.3812,-.7299,6.6306;-.8439,1.3394,7.0453;.3014,-2.6662,5.9774;-1.0627,-1.1254,7.3784;/R:/0/N:33,29,31,6,17,27,28,10,12,9,13,25,24,3,14,26,5,8,2,4,37,1,22,23;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 0.0900245 0.0626999 0.0439702 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. 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= 597 597 598 599 599 MxSgAt= 61 MxSgA2= 61. -10.24891 -10.24484 -10.24433 -10.23777 -10.22448 -10.22376 -10.22321 -10.22190 -10.22155 -10.21871 -10.21104 -10.20998 -10.20939 -10.20838 -10.19192 -10.17815 -10.17797 -10.17723 -10.17608 -10.17341 -10.17299 -10.17279 -10.17226 -10.17225 -10.17217 -10.17042 -10.16952 -10.14019 -10.13242 -4.53768 -2.84700 -2.83524 -2.81094 -1.02938 -0.98623 -0.95979 -0.93270 -0.86829 -0.84231 -0.83840 -0.82761 -0.82123 -0.79497 -0.76778 -0.76438 -0.75538 -0.73849 -0.73511 -0.73180 -0.71861 -0.69411 -0.68267 -0.67631 -0.66562 -0.65448 -0.64426 -0.62246 -0.60955 -0.59713 -0.59016 -0.58316 -0.57381 -0.55651 -0.54732 -0.53308 -0.52275 -0.51852 -0.50356 -0.50189 -0.48634 -0.48183 -0.47006 -0.46623 -0.45514 -0.45085 -0.44296 -0.44173 -0.43901 -0.43641 -0.43500 -0.42847 -0.42611 -0.42125 -0.42073 -0.41967 -0.41345 -0.40915 -0.40664 -0.40648 -0.39575 -0.39020 -0.38405 -0.37877 -0.37167 -0.37067 -0.36050 -0.35923 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0.50890 0.51453 0.51741 0.51883 0.52414 0.53091 0.53246 0.53922 0.54190 0.54726 0.55304 0.55463 0.55603 0.56093 0.56370 0.56562 0.57065 0.57330 0.57765 0.58210 0.58338 0.58761 0.59139 0.59234 0.59773 0.60081 0.60430 0.60550 0.60767 0.60804 0.61083 0.61494 0.61733 0.62159 0.62546 0.62787 0.62972 0.63413 0.63479 0.63968 0.64179 0.64409 0.64974 0.65611 0.66135 0.66540 0.67443 0.67534 0.67626 0.67790 0.68274 0.68911 0.69854 0.71149 0.71447 0.72629 0.72782 0.73776 0.74835 0.75163 0.76084 0.76437 0.77454 0.78407 0.78834 0.79663 0.80045 0.80760 0.81218 0.81277 0.81907 0.82268 0.82606 0.83778 0.83951 0.84358 0.84565 0.84961 0.85097 0.85253 0.85574 0.86257 0.86843 0.87278 0.87530 0.88437 0.88868 0.89261 0.90116 0.90342 0.90546 0.91508 0.91631 0.92360 0.92536 0.92954 0.93326 0.93540 0.94294 0.94659 0.95209 0.95662 0.96106 0.96452 0.96993 0.97614 0.97769 0.98508 0.99520 0.99915 1.00733 1.00946 1.02181 1.02359 1.03504 1.04774 1.05638 1.06055 1.06825 1.07612 1.08135 1.09930 1.10377 1.10696 1.10935 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NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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= 590 590 590 590 590 MxSgAt= 61 MxSgA2= 61. 1 0.5475 Using compressed storage, NAtomX= 61. Will process 62 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 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. MDV= 805304608 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 183 vectors produced by pass 0 Test12= 1.15D-11 1.00D-08 XBig12= 3.78D-01 2.22D-01. AX will form 96 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 1.15D-11 1.00D-08 XBig12= 9.45D-02 6.52D-02. 182 vectors produced by pass 2 Test12= 1.15D-11 1.00D-08 XBig12= 1.71D-03 6.12D-03. 180 vectors produced by pass 3 Test12= 1.15D-11 1.00D-08 XBig12= 1.65D-05 4.20D-04. 180 vectors produced by pass 4 Test12= 1.15D-11 1.00D-08 XBig12= 1.04D-07 3.02D-05. 160 vectors produced by pass 5 Test12= 1.15D-11 1.00D-08 XBig12= 5.70D-10 2.09D-06. 39 vectors produced by pass 6 Test12= 1.15D-11 1.00D-08 XBig12= 2.51D-12 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1107 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 867.373 -107.364 786.040 142.089 -81.715 931.018 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00003 -0.00077 0.00072 -0.00017 0.00008 0.00070 0.00025 -0.00013 0.00005 0.00023 0.00008 0.00016 -0.00005 0.00009 0.00002 -0.00002 -0.00016 -0.00002 0.00000 -0.00001 0.00000 0.01648 -0.00210 0.04603 0.01791 -0.00123 0.00163 0.00161 -0.00140 -0.00021 -0.00140 -0.00021 0.00222 0.00009 0.00009 -0.00024 -0.00001 -0.10009 0.01513 0.01393 0.01616 -0.01641 -0.00167 -0.00298 -0.00403 -0.01717 -0.00304 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58 59 60 61 29 6 6 6 6 6 1 6 6 6 1 6 6 6 1 1 6 1 1 1 1 7 7 6 6 6 6 6 6 1 6 1 6 1 1 1 35 6 6 6 6 8 7 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.001221264 -0.002198952 0.001660406 0.000469803 -0.000070768 -0.000878877 -0.000297732 0.000642920 0.000425413 -0.000225532 -0.000615770 0.000388979 0.000150041 0.000180935 -0.000046557 -0.000100793 0.000098694 -0.000113825 0.000093264 -0.000060840 0.000195129 0.000019433 0.000093468 0.000325334 -0.000039429 0.000014431 -0.000009255 0.000007911 0.000274878 0.000037448 0.000098461 0.000128671 -0.000049224 0.000001063 0.000179380 -0.000049693 -0.000032709 0.000041168 0.000023052 0.000283654 0.000620899 -0.000201619 0.000017790 0.000089718 0.000032347 0.000032008 0.000072164 0.000039237 0.000045170 -0.000116781 0.000170562 -0.000021007 0.000046611 0.000046112 -0.000003797 0.000065959 0.000066633 0.000038965 -0.000120256 -0.000073406 -0.000062401 0.000020678 0.000116090 0.000205941 -0.001168252 -0.000222911 -0.001176085 0.000600945 -0.000698041 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0.000158557 0.000646840 0.000405427 -0.001231019 -0.000002793 -0.000370520 0.000477153 -0.000307488 0.000146500 0.000235016 0.000058039 -0.000144374 0.000285374 0.000088703 0.000040962 -0.000056879 -0.000194648 0.000256895 -0.000163431 0.000020847 0.000026284 -0.000332851 -0.000325886 0.000042635 0.000244392 -0.000136355 0.000076322 0.000070951 -0.000001709 -0.000044262 0.000107496 -0.000076855 -0.000001627 0.000068246 0.011210568 0.001418902 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.7079 0.7279 0.6842 0.6597 0.5958 0.6555 0.6055 0.6624 0.5832 0.5962 0.6174 0.6876 0.5791 0.5892 0.6045 0.6024 0.5137 0.6654 0.5325 0.6246 0.6216 0.6260 0.5784 0.5904 0.5309 0.5696 0.6775 0.6218 0.6124 0.5725 0.5868 0.5694 0.7329 0.6110 0.6082 0.4802 0.6441 0.6164 0.5474 0.4684 0.6072 0.5956 0.5643 0.5965 0.5989 0.5217 0.5574 0.5036 0.5918 0.5800 0.5566 0.6250 0.6026 0.5779 0.5662 0.5465 0.5564 0.5097 0.5911 0.5977 0.5350 0.5571 0.5349 0.5171 0.6248 0.5537 0.6557 0.6125 0.5331 0.5740 0.5253 0.5570 0.5757 0.5714 0.5409 0.5256 0.5997 0.4723 0.6162 0.5026 0.6346 0.6840 0.5709 0.4977 0.5839 0.5990 0.5331 0.5908 0.5700 0.5452 0.5695 0.5856 0.6328 0.5567 0.5589 0.6080 0.5847 0.5242 0.5609 0.5581 0.5722 0.5743 0.5319 0.5199 0.5393 0.5732 0.5787 0.5392 0.4456 0.6142 0.4208 0.1758 0.4140 0.6305 0.5648 0.5790 0.5599 0.5133 0.5078 0.5675 0.5797 0.5583 0.5613 0.5813 0.5759 0.6082 0.5797 0.5679 0.5738 0.5799 0.5384 0.5656 0.5693 0.5403 0.5372 0.5740 0.5652 0.5851 0.5929 0.6304 0.6659 0.5439 0.6028 0.5934 0.5788 0.5621 0.5181 0.5603 0.6012 0.6001 0.5746 0.5613 0.5899 0.5256 0.5775 0.5625 0.6071 0.5233 0.5972 0.5985 0.5772 0.5178 0.5281 0.6394 0.6119 0.5538 0.5419 0.5572 0.5568 0.5661 0.5698 0.5533 0.5613 0.5355 0.5879 0.5690 0.5544 0.5595 0.5612 0.5607 0.5599 0.5599 0.5522 0.5672 0.4939 0.5608 0.5408 0.5717 0.6068 0.5627 0.5677 0.5654 0.5642 0.5349 0.5735 0.5605 0.5581 0.5623 0.5612 0.5615 0.5609 0.5611 0.5569 0.5600 0.5587 0.5584 0.5592 0.5585 0.5649 0.5625 0.5601 0.5572 0.5599 0.5602 0.5591 0.5599 0.5597 open 1 1 1 -1608.49565233365 -1608.49582316168 -0.000170828024 -1608.49582599980 -0.000002838126 -1608.49582599038 0.000000009427 -1608.49582607609 -0.000000085716 -1608.49582609311 -0.000000017012 -1608.49582609824 -0.000000005137 -1608.49582609838 -0.000000000140 -1608.49582609840 -0.000000000015 -1608.49582609845 -0.000000000055 -1608.49582609848 -0.000000000028 -1608.49582609844 0.000000000039 -1608.49582610 12 0.5599 1.522268032634e+03 -1.101388016777e+04 4.254731936511e+03 Using DIIS extrapolation, IDIIS= 10. Two-electron integral symmetry not used. IVT= 1148392 IEndB= 1148392 NGot= 805306368 MDV= 804547327 LenX= 804547327 LenY= 804174617 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. Level shift goal 0.100 maximum shift 0.100. No special actions if energy rises. Dynamic level shift is on during FON iterations. Fock matrices will be formed incrementally for 20 cycles. 0.5599 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00004 -0.00148 -0.00124 -0.00160 0.00041 0.00122 0.00047 0.00145 0.00014 -0.00026 0.00006 -0.00051 0.00019 -0.00144 0.00005 0.00002 0.00187 0.00005 0.00011 0.00058 0.00017 0.03424 0.06991 0.10391 0.02272 0.00282 -0.00132 -0.00114 0.00030 0.00007 0.00036 0.00007 -0.00054 -0.00003 -0.00002 0.00006 -0.00001 -0.11760 0.01370 0.01610 0.01604 -0.01438 -0.00632 -0.00215 -0.00454 -0.01474 -0.00439 -0.01468 -0.00225 0.00050 0.00233 -0.00178 -0.00155 0.00116 0.00018 0.00120 0.00016 -0.00178 -0.00008 -0.00008 0.00020 0.02245 -0.83400 -0.69606 -0.89910 0.22902 0.68409 1.05048 0.81568 0.07965 -0.14810 0.12378 -0.28411 0.10695 -0.81073 0.11150 0.04970 1.05329 0.10829 0.23823 1.28598 0.38533 5.53128 11.29457 58.40694 12.76889 1.58524 -0.74139 -0.64057 0.16597 0.15499 0.20107 0.15524 -0.30568 -0.07153 -0.05238 0.13656 -0.00648 -66.09970 7.69790 9.04719 9.01625 4.35918 -1.02078 -4.80090 -10.13566 -32.94262 -9.82198 -32.81230 -5.02627 1.11586 1.30756 -1.00031 -0.86853 0.65277 0.40297 0.67647 0.35406 -0.99952 -0.18000 -0.18104 0.44200 0.00801 -0.29759 -0.24837 -0.32082 0.08172 0.24410 0.37484 0.29105 0.02842 -0.05285 0.04417 -0.10138 0.03816 -0.28929 0.03979 0.01774 0.37584 0.03864 0.08501 0.45887 0.13749 1.97370 4.03018 20.84105 4.55626 0.56565 -0.26455 -0.22857 0.05922 0.05530 0.07175 0.05539 -0.10908 -0.02552 -0.01869 0.04873 -0.00231 -23.58601 2.74680 3.22826 3.21722 1.55546 -0.36424 -1.71308 -3.61666 -11.75475 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2.86048 2.87039 2.87634 2.88969 2.92017 2.93022 2.98964 2.99762 3.01758 3.03798 3.09670 3.10626 3.12479 3.17247 3.31748 3.33183 3.34527 3.41813 3.43918 3.49671 3.51898 3.68104 8.18351 57.42454 57.57586 57.67408 78.46858 -1.56896392e+00 -3.53869611e+00 -1.05121984e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9879 -8.9945 -2.6719 10.1952 -209.6640 -191.8890 -193.4574 14.5811 16.0709 28.8668 -11.3272 6.4478 4.8794 14.5811 16.0709 28.8668 -162.3436 -464.2266 62.3967 -96.3542 -77.2482 20.3837 -170.7772 -120.3181 40.9905 -19.1495 -5090.8012 -11950.1723 -14702.3074 70.2167 -2290.9302 -142.8479 1321.0856 -2388.5708 1667.2765 -2889.3759 -3230.0910 -4271.7189 685.0295 -627.6614 349.0892 0 -1608.4958261 0.559859 0. 0.018406 2.487E-9 2.492E-6 -8.4214922,4.7937605,3.6277317,10.8406908,11.9483297,21.4617825 C01 [X(C30H25Br1Cu1N3O1)] -1.5689639 -3.5386961 -1.0512198 0.000001913 0.000001531 0.000001166 0.000003702 -0.000000685 -0.000000865 0.000002612 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-0.000000294 -0.000000119 0.000000275 0.000001234 0.000000643 -0.000002162 -0.000000956 -0.000000340 -0.000004164 -0.000001414 -0.000000542 0.000000058 -0.000000285 -0.000000193 -0.000002069 -0.000001661 -0.000000774 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNC2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:.0715,.55,-1.5541;-.4725,-2.333,-1.6629;.9375,-1.8864,.1164;-1.2266,-1.8375,-2.7857;-.4987,-3.7181,-1.3701;.9694,-3.245,.4815;1.5011,-1.1532,.6824;-1.9817,-2.7291,-3.5864;-1.2746,-4.5987,-2.1984;.2537,-4.1621,-.2588;1.5609,-3.5407,1.3408;-2.6928,-2.168,-4.6727;-1.9869,-4.1268,-3.2615;-1.851,-.0029,-4.0458;-1.2819,-5.6578,-1.9562;.2593,-5.2182,-.0019;-2.6276,-.8073,-4.903;-3.2848,-2.8135,-5.3161;-2.5699,-4.8033,-3.8802;-1.7734,1.0724,-4.1808;-3.163,-.3495,-5.7282;.2396,-1.4359,-.9233;-1.1745,-.5082,-3.0246;-.2904,2.3157,-2.1354;-.5716,3.4352,-2.5568;-.8925,4.7414,-3.0426;-2.0003,5.453,-2.5344;-.1084,5.354,-4.0437;-2.3077,6.7261,-3.01;-2.6105,4.995,-1.7613;-.4221,6.6272,-4.5144;.7493,4.8188,-4.4409;-1.5222,7.3204,-4.0016;-3.1642,7.2577,-2.6026;.1968,7.0816,-5.2843;-1.7641,8.3141,-4.3693;1.8895,1.4226,.0741;3.7983,1.21,1.9114;3.0284,.2836,2.7786;4.892,.5732,1.1051;3.9927,2.6579,2.2795;3.0844,-.9457,2.6314;2.2568,.8802,3.7574;4.6141,-.4297,.7781;5.149,1.1839,.2343;5.8036,.4786,1.7202;3.0624,3.1895,2.5069;4.6555,2.7502,3.1561;4.4684,3.1986,1.4558;2.2318,1.8903,3.7528;1.3875,.287,4.6896;.6159,1.1542,5.4857;1.266,-1.1011,4.8772;-.2576,.6495,6.4441;.7045,2.2296,5.3449;.3845,-1.5905,5.8424;1.8586,-1.7701,4.2704;-.3812,-.7299,6.6306;-.8439,1.3394,7.0453;.3014,-2.6662,5.9774;-1.0627,-1.1254,7.3784;/R:/0/N:33,29,31,6,17,27,28,10,12,9,13,25,24,3,14,26,5,8,2,4,37,1,22,23;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 Gaussian 09 GINC-G8NODEAG1 ROOT Title ES64L-G09RevD.01 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas 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 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 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNC2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:.0715,.55,-1.5541;-.4725,-2.333,-1.6629;.9375,-1.8864,.1164;-1.2266,-1.8375,-2.7857;-.4987,-3.7181,-1.3701;.9694,-3.245,.4815;1.5011,-1.1532,.6824;-1.9817,-2.7291,-3.5864;-1.2746,-4.5987,-2.1984;.2537,-4.1621,-.2588;1.5609,-3.5407,1.3408;-2.6928,-2.168,-4.6727;-1.9869,-4.1268,-3.2615;-1.851,-.0029,-4.0458;-1.2819,-5.6578,-1.9562;.2593,-5.2182,-.0019;-2.6276,-.8073,-4.903;-3.2848,-2.8135,-5.3161;-2.5699,-4.8033,-3.8802;-1.7734,1.0724,-4.1808;-3.163,-.3495,-5.7282;.2396,-1.4359,-.9233;-1.1745,-.5082,-3.0246;-.2904,2.3157,-2.1354;-.5716,3.4352,-2.5568;-.8925,4.7414,-3.0426;-2.0003,5.453,-2.5344;-.1084,5.354,-4.0437;-2.3077,6.7261,-3.01;-2.6105,4.995,-1.7613;-.4221,6.6272,-4.5144;.7493,4.8188,-4.4409;-1.5222,7.3204,-4.0016;-3.1642,7.2577,-2.6026;.1968,7.0816,-5.2843;-1.7641,8.3141,-4.3693;1.8895,1.4226,.0741;3.7983,1.21,1.9114;3.0284,.2836,2.7786;4.892,.5732,1.1051;3.9927,2.6579,2.2795;3.0844,-.9457,2.6314;2.2568,.8802,3.7574;4.6141,-.4297,.7781;5.149,1.1839,.2343;5.8036,.4786,1.7202;3.0624,3.1895,2.5069;4.6555,2.7502,3.1561;4.4684,3.1986,1.4558;2.2318,1.8903,3.7528;1.3875,.287,4.6896;.6159,1.1542,5.4857;1.266,-1.1011,4.8772;-.2576,.6495,6.4441;.7045,2.2296,5.3449;.3845,-1.5905,5.8424;1.8586,-1.7701,4.2704;-.3812,-.7299,6.6306;-.8439,1.3394,7.0453;.3014,-2.6662,5.9774;-1.0627,-1.1254,7.3784;/R:/0/N:33,29,31,6,17,27,28,10,12,9,13,25,24,3,14,26,5,8,2,4,37,1,22,23;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 Title Redundant internal coordinates found in file. 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "os_ts_xat_5.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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 50 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0905 1.8938 2.5919 1.4404 1.4159 1.3635 1.4072 1.0843 1.3307 1.4164 1.3516 1.4365 1.4136 1.3789 1.0843 1.4144 1.435 1.3639 1.0865 1.0868 1.3815 1.0868 1.0865 1.409 1.0865 1.3251 1.085 1.2288 1.4301 1.4113 1.4115 1.3933 1.0862 1.3933 1.0862 1.3977 1.0873 1.3977 1.0873 1.0869 2.6579 3.724 1.4843 1.5006 1.5065 1.2393 1.3818 1.0909 1.0942 1.1038 1.0954 1.103 1.0942 1.0104 1.4059 1.4075 1.406 1.3915 1.0882 1.3957 1.0802 1.3974 1.0869 1.3958 1.0873 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 38 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 37 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 50 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 50 50 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 43 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 173.569 94.2361 90.7426 119.2128 118.0298 122.7573 120.3722 122.7824 116.8438 120.2125 117.1238 122.6636 119.3653 117.3911 123.2436 119.4105 118.7704 121.8191 116.9035 119.142 123.9544 121.2934 118.2076 120.499 119.2996 119.589 121.1114 119.6722 119.5306 120.7971 120.7738 118.6508 120.5754 121.9267 122.1788 115.8941 119.1363 121.2746 119.589 114.7946 126.8349 118.3591 119.4449 120.9571 120.839 118.2039 120.7256 118.9907 120.2832 120.7404 118.9568 120.3023 120.4455 119.5128 120.0416 120.4274 119.5328 120.0396 119.4571 120.2441 120.2987 136.6596 42.3706 94.6624 100.7158 100.64 115.2873 121.6031 116.4283 121.7512 115.7235 122.5245 111.4384 111.221 109.8066 109.5372 107.3807 107.2965 114.055 110.6236 110.3128 107.7433 106.6002 107.198 116.2447 129.257 114.1743 83.1791 117.0065 123.9477 119.0392 120.68 119.4061 119.9136 119.5382 119.2778 121.184 120.3622 119.3014 120.3363 121.3844 118.754 119.8614 118.9959 120.447 120.5571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A107 A108 A109 A110 A111 A112 1 24 1 1 24 1 24 25 37 24 25 37 25 26 38 25 26 38 41 47 50 41 47 50 -1 -1 -1 -2 -2 -2 183.2288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6705 179.0302 180.034 179.8966 143.902 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 24 24 37 37 22 22 37 37 22 24 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 50 50 50 1 38 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 51 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 22 22 22 22 26 26 26 26 37 37 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 50 50 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 50 50 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 39 40 41 43 43 42 43 42 43 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 50 51 37 37 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 46.8193 -131.922 -172.5432 8.7155 50.5023 -128.2058 -98.8579 82.434 -69.4811 106.4449 -41.8365 73.229 -164.6792 134.0761 -110.8584 11.2334 -0.1335 179.8219 179.9357 -0.1088 0.0524 -179.918 179.9797 0.0094 1.0731 179.9283 -178.855 0.0002 -179.4774 0.4367 0.0344 179.9485 178.6792 -0.0223 -1.7929 179.5057 -179.8471 0.1613 0.1999 -179.7917 180.0 -0.0457 -0.0014 -179.9563 179.9671 0.0122 0.0028 -179.9763 -179.9663 0.0546 -0.0233 179.9555 -179.9347 0.044 -0.1441 179.8978 179.8471 -0.111 -0.1103 179.9143 179.8987 -0.0767 0.0301 -179.9949 179.984 -0.041 -0.0505 -179.9648 179.907 -0.0072 -179.5635 0.3522 0.217 -179.8673 -0.1679 179.625 179.921 0.1737 -0.0484 -179.7957 -179.931 -0.1958 0.0384 179.7735 0.045 -179.8377 179.7891 -0.0937 -0.0249 179.8468 -179.7565 0.1152 -0.0302 -179.9164 179.852 -0.0343 0.0201 179.9063 -179.8509 0.0353 54.3975 171.2449 -68.9895 70.2745 -73.6275 89.119 -91.2003 -15.0542 164.6264 -165.3544 14.3263 -65.1331 57.4066 176.0166 35.2889 157.8286 -83.5615 -172.825 -50.2854 68.3246 49.6953 171.3355 -70.2283 -52.5853 69.0549 -172.5089 157.432 -80.9278 37.5084 4.3254 177.3406 -175.9967 -2.9815 43.1149 -130.9609 -173.4869 7.4584 -0.3533 -179.408 -179.2166 0.9528 -0.1135 -179.9441 179.189 -0.7773 0.1523 -179.814 0.016 -179.8954 179.8457 -0.0657 -0.0968 -179.9421 179.8689 0.0236 0.0421 -179.9944 179.9526 -0.0839 -0.0014 -179.9648 179.8422 -0.1213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. -0.01324 0.00028 0.00148 0.00155 0.00192 0.00234 0.00287 0.00426 0.00501 0.00623 0.00890 0.00908 0.01127 0.01301 0.01526 0.01588 0.01651 0.01665 0.01673 0.01723 0.01738 0.01792 0.01811 0.01846 0.01883 0.01909 0.02041 0.02168 0.02210 0.02211 0.02268 0.02288 0.02302 0.02319 0.02355 0.02426 0.02457 0.02537 0.02540 0.02600 0.02619 0.02642 0.02709 0.02741 0.02766 0.02779 0.02836 0.02862 0.02908 0.02965 0.03010 0.03172 0.03239 0.03622 0.03756 0.03832 0.04207 0.04502 0.04558 0.04657 0.04805 0.05320 0.05522 0.06288 0.06711 0.06847 0.07200 0.08928 0.10118 0.10840 0.10855 0.10859 0.11087 0.11264 0.11406 0.11503 0.11816 0.12158 0.12163 0.12343 0.12386 0.12429 0.12445 0.12506 0.12677 0.12713 0.12857 0.13052 0.13131 0.13197 0.14315 0.14704 0.14938 0.15163 0.16119 0.16529 0.16948 0.17627 0.18647 0.19157 0.19208 0.19325 0.19338 0.19426 0.19463 0.19970 0.20212 0.20255 0.20655 0.20692 0.21866 0.22157 0.23079 0.25019 0.26675 0.27599 0.27779 0.29125 0.29701 0.30015 0.30486 0.31834 0.32447 0.32701 0.33262 0.33999 0.34513 0.34596 0.34843 0.35304 0.35385 0.35705 0.35823 0.35907 0.35973 0.35976 0.36111 0.36197 0.36231 0.36238 0.36292 0.36327 0.36377 0.36435 0.36732 0.36743 0.36772 0.36945 0.37465 0.37505 0.37977 0.38358 0.39964 0.41355 0.41629 0.41907 0.42742 0.43040 0.43648 0.44024 0.44212 0.46205 0.46857 0.47070 0.47667 0.48156 0.50819 0.50931 0.51211 0.52002 0.52977 0.54327 0.54440 0.58017 0.74993 0.95307 0.97481 R41 R3 R42 D109 D108 1 0.79864 -0.28675 0.15263 0.14130 0.13552 D135 D134 D116 D117 D126 Angle between quadratic step and forces= 75.34 degrees. 1 2 0.00059523 0.00000085 0.00000007 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D102 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2.07932 2.11664 2.08722 2.00356 2.21367 2.06576 2.08470 2.11112 2.10902 2.06304 2.10707 2.07678 2.09933 2.10732 2.07619 2.09967 2.10217 2.08589 2.09512 2.10186 2.08624 2.09509 2.08492 2.09866 2.09961 2.38522 0.73950 1.65216 1.75782 1.75649 2.01214 2.12238 2.03206 2.12496 2.01975 2.13846 1.94496 1.94117 1.91649 1.91179 1.87415 1.87268 1.99064 1.93075 1.92532 1.88047 1.86053 1.87096 2.02885 2.25596 1.99272 1.45174 2.04215 2.16329 2.07763 2.10626 2.08403 2.09289 2.08634 2.08179 2.11506 2.10072 2.08220 2.10026 2.11856 2.07265 2.09198 2.07687 2.10220 2.10412 3.19806 3.13590 3.12472 3.14198 3.13972 2.51159 0.81627 -2.30335 -3.01150 0.15206 0.88267 -2.23626 -1.72599 1.43827 -1.21263 1.85795 -0.73013 1.27814 -2.87415 2.34022 -1.93469 0.19620 -0.00233 3.13849 3.14048 -0.00189 0.00091 -3.14016 3.14123 0.00016 0.01873 3.14034 -3.12160 0.00001 -3.13248 0.00762 0.00059 3.14069 3.11854 -0.00039 -0.03129 3.13297 -3.13892 0.00282 0.00350 -3.13795 3.14158 -0.00080 -0.00002 -3.14083 3.14102 0.00021 0.00005 -3.14118 -3.14100 0.00096 -0.00040 3.14082 -3.14046 0.00077 -0.00252 3.13981 3.13892 -0.00194 -0.00193 3.14009 3.13982 -0.00135 0.00053 -3.14150 3.14132 -0.00071 -0.00088 -3.14098 3.13997 -0.00013 -3.13397 0.00615 0.00379 -3.13928 -0.00293 3.13505 3.14022 0.00304 -0.00085 -3.13803 -3.14038 -0.00341 0.00068 3.13765 0.00077 -3.13877 3.13790 -0.00164 -0.00045 3.13891 -3.13736 0.00200 -0.00051 -3.14012 3.13902 -0.00060 0.00035 3.13996 -3.13900 0.00061 0.94942 2.98879 -1.20409 1.22654 -1.28505 1.55540 -1.59178 -0.26276 2.87324 -2.88601 0.25000 -1.13675 1.00197 3.07211 0.61594 2.75466 -1.45839 -3.01632 -0.87760 1.19254 0.86732 2.99034 -1.22574 -0.91780 1.20522 -3.01086 2.74768 -1.41248 0.65462 0.07552 3.09523 -3.07171 -0.05200 0.75248 -2.28574 -3.02802 0.13006 -0.00624 -3.13134 -3.12793 0.01662 -0.00198 -3.14063 3.12745 -0.01356 0.00266 -3.13834 0.00028 -3.13977 3.13891 -0.00115 -0.00169 -3.14059 3.13930 0.00041 0.00074 -3.14149 3.14077 -0.00146 -0.00002 -3.14098 3.13884 -0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004118 0.000595 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.352729e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 50 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0905 1.8938 2.5919 1.4404 1.4159 1.3635 1.4072 1.0843 1.3307 1.4164 1.3516 1.4365 1.4136 1.3789 1.0843 1.4144 1.435 1.3639 1.0865 1.0868 1.3815 1.0868 1.0865 1.409 1.0865 1.3251 1.085 1.2288 1.4301 1.4113 1.4115 1.3933 1.0862 1.3933 1.0862 1.3977 1.0873 1.3977 1.0873 1.0869 2.6579 3.724 1.4843 1.5006 1.5065 1.2393 1.3818 1.0909 1.0942 1.1038 1.0954 1.103 1.0942 1.0104 1.4059 1.4075 1.406 1.3915 1.0882 1.3957 1.0802 1.3974 1.0869 1.3958 1.0873 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 38 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 37 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 50 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 50 50 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 43 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 173.569 94.2361 90.7426 119.2128 118.0298 122.7573 120.3722 122.7824 116.8438 120.2125 117.1238 122.6636 119.3653 117.3911 123.2436 119.4105 118.7704 121.8191 116.9035 119.142 123.9544 121.2934 118.2076 120.499 119.2996 119.589 121.1114 119.6722 119.5306 120.7971 120.7738 118.6508 120.5754 121.9267 122.1788 115.8941 119.1363 121.2746 119.589 114.7946 126.8349 118.3591 119.4449 120.9571 120.839 118.2039 120.7256 118.9907 120.2832 120.7404 118.9568 120.3023 120.4455 119.5128 120.0416 120.4274 119.5328 120.0396 119.4571 120.2441 120.2987 136.6596 42.3706 94.6624 100.7158 100.64 115.2873 121.6031 116.4283 121.7512 115.7235 122.5245 111.4384 111.221 109.8066 109.5372 107.3807 107.2965 114.055 110.6236 110.3128 107.7433 106.6002 107.198 116.2447 129.257 114.1743 83.1791 117.0065 123.9477 119.0392 120.68 119.4061 119.9136 119.5382 119.2778 121.184 120.3622 119.3014 120.3363 121.3844 118.754 119.8614 118.9959 120.447 120.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 A108 A109 A110 A111 1 24 1 1 24 24 25 37 24 25 25 26 38 25 26 41 47 50 41 47 -1 -1 -1 -2 -2 183.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6705 179.0302 180.034 179.8966 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 24 24 37 37 22 22 37 37 22 24 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 50 50 50 1 38 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 51 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 22 22 22 22 26 26 26 26 37 37 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 50 50 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 50 50 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 39 40 41 43 43 42 43 42 43 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 50 51 37 37 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 46.8193 -131.922 -172.5432 8.7155 50.5023 -128.2058 -98.8579 82.434 -69.4811 106.4449 -41.8365 73.229 -164.6792 134.0761 -110.8584 11.2334 -0.1335 179.8219 179.9357 -0.1088 0.0524 -179.918 179.9797 0.0094 1.0731 179.9283 -178.855 0.0002 -179.4774 0.4367 0.0344 179.9485 178.6792 -0.0223 -1.7929 179.5057 -179.8471 0.1613 0.1999 -179.7917 180.0 -0.0457 -0.0014 -179.9563 179.9671 0.0122 0.0028 -179.9763 -179.9663 0.0546 -0.0233 179.9555 -179.9347 0.044 -0.1441 179.8978 179.8471 -0.111 -0.1103 179.9143 179.8987 -0.0767 0.0301 -179.9949 179.984 -0.041 -0.0505 -179.9648 179.907 -0.0072 -179.5635 0.3522 0.217 -179.8673 -0.1679 179.625 179.921 0.1737 -0.0484 -179.7957 -179.931 -0.1958 0.0384 179.7735 0.045 -179.8377 179.7891 -0.0937 -0.0249 179.8468 -179.7565 0.1152 -0.0302 -179.9164 179.852 -0.0343 0.0201 179.9063 -179.8509 0.0353 54.3975 171.2449 -68.9895 70.2745 -73.6275 89.119 -91.2003 -15.0542 164.6264 -165.3544 14.3263 -65.1331 57.4066 176.0166 35.2889 157.8286 -83.5615 -172.825 -50.2854 68.3246 49.6953 171.3355 -70.2283 -52.5853 69.0549 -172.5089 157.432 -80.9278 37.5084 4.3254 177.3406 -175.9967 -2.9815 43.1149 -130.9609 -173.4869 7.4584 -0.3533 -179.408 -179.2166 0.9528 -0.1135 -179.9441 179.189 -0.7773 0.1523 -179.814 0.016 -179.8954 179.8457 -0.0657 -0.0968 -179.9421 179.8689 0.0236 0.0421 -179.9944 179.9526 -0.0839 -0.0014 -179.9648 179.8422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.0900245 0.0626999 0.0439702 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. 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= 590 590 590 590 590 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -1608.49582609853 -1608.49582610 1 0.5599 1.522268040785e+03 -1.101388017186e+04 4.254731932453e+03 Using DIIS extrapolation, IDIIS= 10. Two-electron integral symmetry not used. IVT= 1148392 IEndB= 1148392 NGot= 805306368 MDV= 804547327 LenX= 804547327 LenY= 804174617 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. Level shift goal 0.100 maximum shift 0.100. No special actions if energy rises. Dynamic level shift is on during FON iterations. Fock matrices will be formed incrementally for 20 cycles. 0.5599 Using compressed storage, NAtomX= 61. Will process 62 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 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. MDV= 805304608 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 186 vectors produced by pass 0 Test12= 1.15D-11 1.00D-08 XBig12= 1.80D+03 2.97D+01. AX will form 96 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 1.15D-11 1.00D-08 XBig12= 9.73D+02 1.06D+01. 185 vectors produced by pass 2 Test12= 1.15D-11 1.00D-08 XBig12= 4.71D+01 9.95D-01. 183 vectors produced by pass 3 Test12= 1.15D-11 1.00D-08 XBig12= 3.91D-01 6.89D-02. 183 vectors produced by pass 4 Test12= 1.15D-11 1.00D-08 XBig12= 2.89D-03 5.81D-03. 150 vectors produced by pass 5 Test12= 1.15D-11 1.00D-08 XBig12= 2.16D-05 3.87D-04. 42 vectors produced by pass 6 Test12= 1.15D-11 1.00D-08 XBig12= 7.79D-08 2.68D-05. 3 vectors produced by pass 7 Test12= 1.15D-11 1.00D-08 XBig12= 3.08D-10 1.33D-06. 3 vectors produced by pass 8 Test12= 1.15D-11 1.00D-08 XBig12= 1.78D-12 1.03D-07. 1 vectors produced by pass 9 Test12= 1.15D-11 1.00D-08 XBig12= 1.30D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 1122 with 186 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 591.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.262 6.163 600.680 202.125 -69.467 679.639 666.986 -7.141 775.687 231.926 -85.725 796.574 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00004 -0.00148 -0.00124 -0.00160 0.00041 0.00122 0.00047 0.00145 0.00014 -0.00026 0.00006 -0.00051 0.00019 -0.00144 0.00005 0.00002 0.00187 0.00005 0.00011 0.00058 0.00017 0.03424 0.06991 0.10391 0.02272 0.00282 -0.00132 -0.00114 0.00030 0.00007 0.00036 0.00007 -0.00054 -0.00003 -0.00002 0.00006 -0.00001 -0.11760 0.01370 0.01610 0.01604 -0.01438 -0.00632 -0.00215 -0.00454 -0.01474 -0.00439 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0.002540 0.000310 -0.001143 -0.001240 0.000458 0.000077 -0.001692 -0.000099 -0.000431 0.002237 0.000244 0.000255 -0.001072 0.000066 -0.018521 0.062854 -0.032622 -0.014704 -0.000595 -0.001974 -0.002276 0.000749 0.000166 0.000459 -0.000879 -0.001734 0.000059 -0.000191 0.000012 0.007888 0.077555 -0.001243 -0.002638 -0.004509 -0.005803 0.004155 -0.005634 -0.000309 -0.001248 -0.002858 -0.004880 0.003021 -0.001515 0.000790 -0.000544 -0.000076 0.000387 -0.000275 0.000299 0.000893 -0.000055 0.000173 0.000128 0.000495 0.7401 -0.0989 -0.6652 0.6478 0.3704 0.6657 -0.1805 0.9236 -0.3382 -2.0319 0.569 1.4628 -287.673 80.561 207.112 -102.649 28.746 73.903 -95.957 26.872 69.085 1 Cu 63 0.8412 -0.1115 -0.5291 0.3981 -0.5344 0.7456 0.3659 0.8378 0.4052 -0.0065 3.0E-4 0.0062 -0.87 0.037 0.833 -0.31 0.013 0.297 -0.29 0.012 0.278 2 C 13 0.9241 0.1906 -0.3313 0.1415 0.6346 0.7598 -0.3551 0.7489 -0.5595 -0.0049 -0.0041 0.009 -0.662 -0.55 1.212 -0.236 -0.196 0.432 -0.221 -0.184 0.404 3 C 13 0.8135 -0.187 -0.5507 0.5496 -0.0629 0.8331 0.1905 0.9803 -0.0516 -0.0085 -0.0016 0.0101 -1.144 -0.218 1.361 -0.408 -0.078 0.486 -0.381 -0.073 0.454 4 C 13 0.6994 0.057 0.7124 0.7138 -0.1063 -0.6923 0.0363 0.9927 -0.115 -0.0018 -0.0014 0.0031 -0.236 -0.186 0.422 -0.084 -0.066 0.151 -0.079 -0.062 0.141 5 C 13 0.601 0.4985 0.6248 0.7769 -0.1808 -0.6031 -0.1877 0.8478 -0.496 -0.0028 -5.0E-4 0.0033 -0.376 -0.073 0.449 -0.134 -0.026 0.16 -0.126 -0.024 0.15 6 C 13 0.6214 0.6756 0.3968 0.6985 -0.2484 -0.6711 -0.3548 0.6942 -0.6263 -0.0057 -4.0E-4 0.0061 -3.035 -0.21 3.245 -1.083 -0.075 1.158 -1.012 -0.07 1.082 7 H 1 -0.3757 0.6557 -0.6549 0.7789 -0.1594 -0.6065 0.5021 0.738 0.4509 -0.0028 -0.0017 0.0045 -0.375 -0.232 0.608 -0.134 -0.083 0.217 -0.125 -0.077 0.203 8 C 13 0.6292 -0.2909 0.7208 0.7447 -0.0399 -0.6662 0.2225 0.9559 0.1916 -7.0E-4 -2.0E-4 9.0E-4 -0.093 -0.033 0.126 -0.033 -0.012 0.045 -0.031 -0.011 0.042 9 C 13 0.7792 -0.1327 -0.6126 0.6066 0.4058 0.6836 -0.1579 0.9043 -0.3967 -0.0025 -1.0E-4 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -163.3563 10.6563 11.8328 19.6025 24.3589 25.1029 27.7663 32.3919 39.6423 56.8896 66.4277 76.0083 90.2120 96.8627 104.0460 108.0691 121.3558 125.6932 133.9082 144.2513 165.6978 171.0642 178.2144 199.4569 205.3640 241.6154 249.0726 255.2232 257.3603 270.6001 272.3773 273.1974 296.0416 308.9497 330.9165 374.1430 404.5944 416.1647 421.1872 422.3384 427.9321 435.1234 455.4421 490.5058 516.2044 518.6268 521.6674 526.4153 555.4631 561.3079 563.5039 569.1203 572.2105 574.2543 619.3755 627.2060 633.6413 635.7390 651.1027 706.2491 708.5035 721.2966 736.3831 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