Gaussian 16 GINC-SGE70 SINDYJUL Title Card Required ES64L-G16RevC.01 11-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FTS #p m062x 6-311g(d) opt=(ReadFC,ts,noeigentest,maxcycles=200,VeryTight) freqguess=read iop(1/152=200) 72.0642 0 1 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2092,.0155,-.7307;-.8078,-.6183,.3012;-1.9391,.1547,-.1143;-2.6283,-.5681,-.5832;-.3894,1.9569,.1631;-.7918,-1.7082,.3281;1.3847,-.7488,-.1559;.4755,.0145,.7828;.4595,1.303,.0369;1.3227,-1.8297,-.1453;1.4236,1.7668,-.1361;2.3712,-.3405,-.3466; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/TS_Iso949t_C12_VT/TS_Iso949t_C12_VT.log chk=TS_Iso949t nproc=32 mem=100gb #p m062x 6-311g(d) opt=(ReadFC,ts,noeigentest,maxcycles=200,VeryTight) 1/5=1,6=200,7=1,10=3,11=1,18=20,26=3,38=1,152=200/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,6=200,7=1,11=1,18=20,26=3,152=200/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=200,7=1,11=1,18=20,26=3,152=200/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 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 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 210.5800002952 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.18D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. saddle point Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00333 0.02260 0.02499 0.02801 0.03061 0.03308 0.03543 0.03689 0.03974 0.05759 0.05811 0.06008 0.06562 0.10765 0.11955 0.12318 0.13876 0.15221 0.16096 0.16874 0.23824 0.28291 0.30427 0.32684 0.34179 0.36324 0.36592 0.36838 0.37096 0.37981 1.119382365e-13 0.00000000e+00 Linear search 1 2 0.00000106 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.98823 2.86367 2.90394 2.87150 2.70569 2.06042 2.85310 2.08496 2.03890 2.85980 2.04607 2.04961 2.81376 2.04799 1.62006 1.68712 1.67902 1.67380 1.99011 2.16333 2.13851 1.98101 1.83739 2.05199 2.03648 2.05234 2.05520 2.01475 1.67234 1.76568 1.70333 2.02986 2.01349 2.06505 2.04793 2.02707 3.05970 -0.93086 1.37401 -2.61654 1.01644 -2.76083 2.70978 -1.06749 -1.11647 2.66654 -2.74987 1.03314 1.95569 -0.21312 2.95839 -2.22896 -0.50202 0.93969 2.66663 -0.95276 -2.73509 2.79364 1.01131 0.99654 -2.70815 2.69827 -1.00643 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.98823 2.86366 2.90394 2.87150 2.70569 2.06042 2.85310 2.08496 2.03890 2.85980 2.04607 2.04961 2.81376 2.04799 1.62006 1.68712 1.67902 1.67380 1.99011 2.16333 2.13851 1.98101 1.83739 2.05199 2.03648 2.05234 2.05520 2.01475 1.67234 1.76568 1.70333 2.02986 2.01349 2.06505 2.04793 2.02707 3.05970 -0.93086 1.37401 -2.61654 1.01644 -2.76083 2.70978 -1.06749 -1.11647 2.66654 -2.74987 1.03314 1.95570 -0.21312 2.95839 -2.22896 -0.50202 0.93970 2.66663 -0.95276 -2.73509 2.79364 1.01131 0.99654 -2.70815 2.69827 -1.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -3.422100e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 5 7 7 7 8 9 2 7 8 9 3 6 8 4 9 8 10 12 9 11 1.5813 1.5154 1.5367 1.5195 1.4318 1.0903 1.5098 1.1033 1.0789 1.5133 1.0827 1.0846 1.489 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 3 3 6 2 1 1 8 8 10 2 2 7 1 1 5 5 8 1 1 1 2 2 2 2 2 3 7 7 7 7 7 8 8 8 9 9 9 9 9 7 9 9 3 6 6 8 8 4 10 12 10 12 12 7 9 9 5 11 8 11 11 92.8224 96.6646 96.2005 95.9014 114.0249 123.9495 122.5274 113.5035 105.2749 117.5702 116.6817 117.5906 117.7541 115.4364 95.818 101.1661 97.5935 116.3025 115.3643 118.3189 117.3379 116.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 7 7 9 9 2 2 9 9 2 2 7 7 1 6 8 3 3 6 6 10 10 12 12 2 2 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 7 7 7 7 8 8 8 2 2 2 2 7 7 7 7 9 9 9 9 3 3 3 8 8 8 8 8 8 8 8 9 9 9 3 6 3 6 10 12 10 12 5 11 5 11 4 4 4 7 9 7 9 2 9 2 9 5 11 5 175.3077 -53.3342 78.7251 -149.9167 58.2378 -158.1841 155.2591 -61.1628 -63.9689 152.7813 -157.5557 59.1945 112.053 -12.2107 169.5031 -127.7097 -28.7637 53.8405 152.7866 -54.5892 -156.7094 160.0638 57.9436 57.0977 -155.1656 154.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2092,.0155,-.7307;-.8078,-.6183,.3012;-1.9391,.1547,-.1143;-2.6283,-.5681,-.5832;-.3894,1.9569,.1631;-.7918,-1.7082,.3281;1.3847,-.7488,-.1559;.4755,.0145,.7828;.4595,1.3029,.0369;1.3227,-1.8297,-.1453;1.4236,1.7668,-.1361;2.3712,-.3405,-.3466; 0.000000 1.581418 0.000000 2.239288 1.431790 0.000000 2.900619 2.024581 1.103309 0.000000 2.219461 2.612620 2.392956 3.456131 0.000000 2.257047 1.090340 2.232140 2.345878 3.690803 0.000000 1.515356 2.243394 3.444600 4.039671 3.251109 2.427265 0.000000 1.536741 1.509723 2.579669 3.440775 2.214719 2.186445 1.513362 0.000000 1.519632 2.316714 2.663529 3.663258 1.078953 3.273774 2.258939 1.488885 0.000000 2.233263 2.491176 3.818139 4.170599 4.167097 2.170260 1.082733 2.231646 3.254529 0.000000 2.212455 3.295274 3.729144 4.697727 1.847306 4.147127 2.515926 2.194003 1.083747 3.597882 0.000000 2.224576 3.256230 4.344885 5.010280 3.627537 3.511466 1.084605 2.235010 2.550088 1.832344 2.320140 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2092,.0155,-.7307;-.8078,-.6183,.3012;-1.9391,.1547,-.1143;-2.6283,-.5681,-.5832;-.3894,1.9569,.1631;-.7918,-1.7082,.3281;1.3847,-.7488,-.1559;.4755,.0145,.7828;.4595,1.3029,.0369;1.3227,-1.8297,-.1453;1.4236,1.7668,-.1361;2.3712,-.3405,-.3466; 8.1977231 4.3982029 3.4934194 -10.61108 -10.59193 -10.58866 -10.58795 -10.57365 -10.56658 -1.11051 -0.86490 -0.81622 -0.71879 -0.64013 -0.61097 -0.58239 -0.53366 -0.47585 -0.45997 -0.42431 -0.40743 -0.39943 -0.34120 -0.27818 -0.03248 0.04533 0.07728 0.09946 0.11607 0.13955 0.14971 0.16769 0.18280 0.19272 0.20200 0.23252 0.26910 0.28615 0.33021 0.34916 0.37500 0.38676 0.41042 0.43233 0.45736 0.47961 0.49125 0.52014 0.53845 0.55525 0.56425 0.58392 0.59113 0.59899 0.61676 0.62942 0.64263 0.65999 0.67147 0.68131 0.70545 0.71682 0.78473 0.79440 0.88302 0.91980 0.92785 0.97969 1.13054 1.20461 1.22140 1.24410 1.27711 1.36179 1.45184 1.47614 1.49825 1.55164 1.59271 1.61328 1.63692 1.68183 1.71993 1.74120 1.74984 1.77421 1.82716 1.85460 1.90294 1.90487 1.93315 1.96974 2.01692 2.07086 2.11548 2.14464 2.17715 2.19859 2.26436 2.41564 2.42728 2.48648 2.54820 2.57954 2.65804 2.68788 2.76607 2.86281 2.95478 3.01149 3.04770 3.06769 3.10121 3.23319 3.29602 3.34821 3.53191 3.61046 3.76205 3.82594 3.85189 4.04546 4.15943 23.50737 23.68543 23.79063 23.81420 23.91982 23.99748 1-A. 1.7899 -1.6439 -0.0948 2.4321 -35.8358 -33.6865 -41.1063 3.8807 -1.1588 0.1816 1.0404 3.1897 -4.2301 3.8807 -1.1588 0.1816 14.1315 -2.8858 0.1621 5.7426 -8.9865 -1.7629 -1.3132 -0.7408 0.5659 -0.6761 -330.9467 -164.4094 -97.6244 26.1289 -5.6897 4.7711 0.4810 -1.5366 0.2869 -88.4179 -72.8584 -48.0474 1.5771 -2.0355 1.8974 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2094,.0154,-.7307;-.8078,-.6185,.3009;-1.9392,.1547,-.1139;-2.6288,-.5677,-.5827;-.3895,1.9568,.1628;-.7917,-1.7084,.3274;1.3848,-.7488,-.1557;.4754,.0144,.7828;.4594,1.3029,.0367;1.323,-1.8297,-.1452;1.4235,1.7666,-.1362;2.3714,-.3404,-.3462; 0.000000 1.581304 0.000000 2.239668 1.431789 0.000000 2.901280 2.024764 1.103314 0.000000 2.219467 2.612734 2.392880 3.456007 0.000000 2.256824 1.090330 2.232150 2.346141 3.690905 0.000000 1.515387 2.243414 3.444882 4.040409 3.251140 2.427287 0.000000 1.536701 1.509796 2.579577 3.440957 2.214806 2.186621 1.513341 0.000000 1.519530 2.316728 2.663498 3.663345 1.078942 3.273786 2.258934 1.488978 0.000000 2.233273 2.491218 3.818486 4.171494 4.167161 2.170311 1.082734 2.231658 3.254534 0.000000 2.212319 3.295227 3.729174 4.697915 1.847322 4.147054 2.515761 2.193980 1.083747 3.597720 0.000000 2.224595 3.256246 4.345147 5.011000 3.627516 3.511493 1.084605 2.235010 2.550069 1.832337 2.319942 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2095,.0156,-.7307;-.8078,-.6186,.3006;-1.9392,.1546,-.1142;-2.6287,-.5678,-.5832;-.3897,1.9568,.163;-.7917,-1.7085,.327;1.3849,-.7486,-.1556;.4753,.0144,.7829;.4593,1.303,.0369;1.3232,-1.8295,-.1452;1.4234,1.7668,-.1357;2.3715,-.3401,-.3459; 8.1985859 4.3978746 3.4930775 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.18D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 7.04194547e-01 -6.46767861e-01 -3.72907379e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 1 6 6 6 1 1 1 -0.000027002 0.000024245 0.000023534 -0.000001307 -0.000029083 0.000008727 0.000042625 -0.000004887 0.000000725 -0.000013252 0.000010037 -0.000001601 0.000005336 -0.000000407 0.000002206 -0.000002469 0.000003113 -0.000017985 0.000012187 -0.000007990 0.000015447 -0.000002501 0.000005754 0.000008136 -0.000020408 0.000009627 -0.000031520 0.000002460 -0.000000261 -0.000005138 0.000004117 -0.000009992 0.000000301 0.000000213 -0.000000157 -0.000002832 0.000042625 0.000014438 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.926698309768 -231.926698309813 -0.000000000045 -231.926698309817 -0.000000000004 -231.926698310 3 2.310374942864e+02 -9.579006712309e+02 2.843582297030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT1546.200S 2024-06-11T13:42:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H -0.000538 -0.326588 -0.220267 0.194099 0.283324 0.231325 -0.485597 0.053511 -0.480340 0.252223 0.247992 0.250856 0.00000 -10.61105 -10.59192 -10.58865 -10.58794 -10.57364 -10.56660 -1.11050 -0.86489 -0.81621 -0.71879 -0.64008 -0.61099 -0.58239 -0.53367 -0.47585 -0.45997 -0.42431 -0.40744 -0.39941 -0.34117 -0.27820 -0.03255 0.04536 0.07729 0.09947 0.11607 0.13955 0.14973 0.16773 0.18282 0.19271 0.20205 0.23252 0.26908 0.28616 0.33019 0.34915 0.37501 0.38675 0.41042 0.43233 0.45738 0.47966 0.49121 0.52014 0.53845 0.55524 0.56426 0.58396 0.59117 0.59900 0.61674 0.62944 0.64260 0.66001 0.67146 0.68132 0.70547 0.71683 0.78477 0.79441 0.88299 0.91986 0.92787 0.97964 1.13055 1.20460 1.22143 1.24414 1.27709 1.36173 1.45181 1.47609 1.49827 1.55166 1.59271 1.61331 1.63692 1.68186 1.71993 1.74125 1.74987 1.77423 1.82711 1.85458 1.90292 1.90486 1.93319 1.96977 2.01691 2.07091 2.11546 2.14473 2.17714 2.19862 2.26428 2.41559 2.42731 2.48646 2.54821 2.57953 2.65813 2.68788 2.76609 2.86276 2.95472 3.01159 3.04769 3.06776 3.10121 3.23319 3.29604 3.34823 3.53188 3.61055 3.76212 3.82597 3.85195 4.04555 4.15947 23.50733 23.68549 23.79065 23.81422 23.91977 23.99752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H -0.000438 -0.326789 -0.220130 0.194103 0.283328 0.231338 -0.485627 0.053560 -0.480389 0.252213 0.247985 0.250847 0.00000 7.03683626e-01 -6.46615223e-01 -3.77190900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7886 -1.6435 -0.0959 2.4309 -35.8324 -33.6869 -41.1073 3.8801 -1.1547 0.1816 1.0432 3.1886 -4.2318 3.8801 -1.1547 0.1816 14.1252 -2.8856 0.1593 5.7419 -8.9861 -1.7645 -1.3168 -0.7396 0.5636 -0.6742 -330.9663 -164.4086 -97.6090 26.1309 -5.6830 4.7674 0.4807 -1.5452 0.2828 -88.4250 -72.8613 -48.0461 1.5724 -2.0352 1.8958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -231.9266983 6.735E-9 5.317E-7 0.7757978,2.3702112,-3.146009,2.8848238,-0.8594556,0.1339135 C01 [X(C6H6)] 0.7036234 -0.6466797 -0.0377362 -0.000000126 0.000000488 0.000000158 -0.000000062 -0.000000133 -0.000000228 0.000000065 0.000000303 0.000000471 -0.000000213 0.000000687 0.000000318 0.000000295 -0.000000091 0.000001501 -0.000000110 -0.000000163 -0.000000923 -0.000000119 -0.000000092 -0.000000881 0.000000266 -0.000000638 0.000000057 0.000000148 -0.000000110 0.000000731 -0.000000231 -0.000000083 -0.000001499 0.000000193 -0.000000105 0.000000982 -0.000000107 -0.000000062 -0.000000686 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2094,.0154,-.7307;-.8078,-.6185,.3009;-1.9392,.1547,-.1139;-2.6288,-.5677,-.5827;-.3895,1.9568,.1628;-.7917,-1.7084,.3274;1.3848,-.7488,-.1557;.4754,.0144,.7828;.4594,1.3029,.0367;1.323,-1.8297,-.1452;1.4235,1.7666,-.1362;2.3714,-.3404,-.3462; Gaussian 16 GINC-SGE70 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2094,.0154,-.7307;-.8078,-.6185,.3009;-1.9392,.1547,-.1139;-2.6288,-.5677,-.5827;-.3895,1.9568,.1628;-.7917,-1.7084,.3274;1.3848,-.7488,-.1557;.4754,.0144,.7828;.4594,1.3029,.0367;1.323,-1.8297,-.1452;1.4235,1.7666,-.1362;2.3714,-.3404,-.3462; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Iso949t_C12_VT.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 5 7 7 7 8 9 2 7 8 9 3 6 8 4 9 8 10 12 9 11 1.5813 1.5154 1.5367 1.5195 1.4318 1.0903 1.5098 1.1033 1.0789 1.5133 1.0827 1.0846 1.489 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 7 1 1 3 3 6 2 1 1 8 8 10 2 2 7 1 1 5 5 8 1 1 1 2 2 2 2 2 3 7 7 7 7 7 8 8 8 9 9 9 9 9 7 9 9 3 6 6 8 8 4 10 12 10 12 12 7 9 9 5 11 8 11 11 92.8224 96.6646 96.2005 95.9014 114.0249 123.9495 122.5274 113.5035 105.2749 117.5702 116.6817 117.5906 117.7541 115.4364 95.818 101.1661 97.5935 116.3025 115.3643 118.3189 117.3379 116.1425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 7 7 9 9 2 2 9 9 2 2 7 7 1 6 8 3 3 6 6 10 10 12 12 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 2 2 2 2 7 7 7 7 9 9 9 9 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 3 6 3 6 10 12 10 12 5 11 5 11 4 4 4 7 9 7 9 2 9 2 9 5 11 5 11 175.3077 -53.3342 78.7251 -149.9167 58.2378 -158.1841 155.2591 -61.1628 -63.9689 152.7813 -157.5557 59.1945 112.053 -12.2107 169.5031 -127.7097 -28.7637 53.8405 152.7866 -54.5892 -156.7094 160.0638 57.9436 57.0977 -155.1656 154.5992 -57.6641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00512 0.02258 0.02880 0.03171 0.03307 0.03559 0.03892 0.04006 0.04036 0.05856 0.06146 0.06310 0.07005 0.11206 0.13077 0.14233 0.14938 0.17102 0.17268 0.18465 0.27415 0.29450 0.31266 0.32768 0.34286 0.36346 0.36653 0.36897 0.37945 0.38646 D16 D17 D15 A4 D3 1 0.49198 0.48839 -0.40745 -0.38069 0.25927 D1 D13 D9 D14 R1 Angle between quadratic step and forces= 76.61 degrees. 1 0.00000086 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.98823 2.86367 2.90394 2.87150 2.70569 2.06042 2.85310 2.08496 2.03890 2.85980 2.04607 2.04961 2.81376 2.04799 1.62006 1.68712 1.67902 1.67380 1.99011 2.16333 2.13851 1.98101 1.83739 2.05199 2.03648 2.05234 2.05520 2.01475 1.67234 1.76568 1.70333 2.02986 2.01349 2.06505 2.04793 2.02707 3.05970 -0.93086 1.37401 -2.61654 1.01644 -2.76083 2.70978 -1.06749 -1.11647 2.66654 -2.74987 1.03314 1.95569 -0.21312 2.95839 -2.22896 -0.50202 0.93969 2.66663 -0.95276 -2.73509 2.79364 1.01131 0.99654 -2.70815 2.69827 -1.00643 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.98823 2.86367 2.90394 2.87150 2.70569 2.06042 2.85310 2.08496 2.03890 2.85980 2.04607 2.04961 2.81376 2.04799 1.62006 1.68712 1.67901 1.67379 1.99011 2.16333 2.13851 1.98101 1.83739 2.05199 2.03648 2.05234 2.05520 2.01475 1.67234 1.76568 1.70333 2.02986 2.01349 2.06505 2.04793 2.02707 3.05970 -0.93086 1.37401 -2.61654 1.01644 -2.76083 2.70978 -1.06749 -1.11647 2.66654 -2.74987 1.03314 1.95569 -0.21312 2.95839 -2.22895 -0.50202 0.93970 2.66663 -0.95276 -2.73509 2.79364 1.01131 0.99654 -2.70815 2.69827 -1.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.213487e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 5 7 7 7 8 9 2 7 8 9 3 6 8 4 9 8 10 12 9 11 1.5813 1.5154 1.5367 1.5195 1.4318 1.0903 1.5098 1.1033 1.0789 1.5133 1.0827 1.0846 1.489 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 3 3 6 2 1 1 8 8 10 2 2 7 1 1 5 5 8 1 1 1 2 2 2 2 2 3 7 7 7 7 7 8 8 8 9 9 9 9 9 7 9 9 3 6 6 8 8 4 10 12 10 12 12 7 9 9 5 11 8 11 11 92.8224 96.6646 96.2005 95.9014 114.0249 123.9495 122.5274 113.5035 105.2749 117.5702 116.6817 117.5906 117.7541 115.4364 95.818 101.1661 97.5935 116.3025 115.3643 118.3189 117.3379 116.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 7 7 9 9 2 2 9 9 2 2 7 7 1 6 8 3 3 6 6 10 10 12 12 2 2 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 7 7 7 7 8 8 8 2 2 2 2 7 7 7 7 9 9 9 9 3 3 3 8 8 8 8 8 8 8 8 9 9 9 3 6 3 6 10 12 10 12 5 11 5 11 4 4 4 7 9 7 9 2 9 2 9 5 11 5 175.3077 -53.3342 78.7251 -149.9167 58.2378 -158.1841 155.2591 -61.1628 -63.9689 152.7813 -157.5557 59.1945 112.053 -12.2107 169.5031 -127.7097 -28.7637 53.8405 152.7866 -54.5892 -156.7094 160.0638 57.9436 57.0977 -155.1656 154.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 210.5782489316 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.581304 0.000000 2.239668 1.431789 0.000000 2.901280 2.024764 1.103314 0.000000 2.219467 2.612734 2.392880 3.456007 0.000000 2.256824 1.090330 2.232150 2.346141 3.690905 0.000000 1.515387 2.243414 3.444882 4.040409 3.251140 2.427287 0.000000 1.536701 1.509796 2.579577 3.440957 2.214806 2.186621 1.513341 0.000000 1.519530 2.316728 2.663498 3.663345 1.078942 3.273786 2.258934 1.488978 0.000000 2.233273 2.491218 3.818486 4.171494 4.167161 2.170311 1.082734 2.231658 3.254534 0.000000 2.212319 3.295227 3.729174 4.697915 1.847322 4.147054 2.515761 2.193980 1.083747 3.597720 0.000000 2.224595 3.256246 4.345147 5.011000 3.627516 3.511493 1.084605 2.235010 2.550069 1.832337 2.319942 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2095,.0156,-.7307;-.8078,-.6186,.3006;-1.9392,.1546,-.1142;-2.6287,-.5678,-.5832;-.3897,1.9568,.163;-.7917,-1.7085,.327;1.3849,-.7486,-.1556;.4753,.0144,.7829;.4593,1.303,.0369;1.3232,-1.8295,-.1452;1.4234,1.7668,-.1357;2.3715,-.3401,-.3459; 8.1985859 4.3978746 3.4930775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.18D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -231.926698309817 -231.926698310 1 2.310374938427e+02 -9.579006732878e+02 2.843582322037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3542 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=62649357. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 4.11D+01 3.63D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 1.07D+01 9.17D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.71D-01 1.14D-01. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.60D-03 6.58D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 6.91D-06 4.01D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 2.97D-08 3.09D-05. 24 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.14D-10 1.27D-06. 4 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 4.07D-13 7.95D-08. 2 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.15D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 246 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.018 -0.553 57.567 1.544 0.091 45.415 86.165 -1.614 71.197 2.331 -0.626 75.000 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT605S 2024-06-11T13:42:37.000 -10.61105 -10.59192 -10.58865 -10.58794 -10.57364 -10.56660 -1.11050 -0.86489 -0.81621 -0.71879 -0.64008 -0.61099 -0.58239 -0.53367 -0.47585 -0.45997 -0.42431 -0.40744 -0.39941 -0.34117 -0.27820 -0.03255 0.04536 0.07729 0.09947 0.11607 0.13955 0.14973 0.16773 0.18282 0.19271 0.20205 0.23252 0.26908 0.28616 0.33019 0.34915 0.37501 0.38675 0.41042 0.43233 0.45738 0.47966 0.49121 0.52014 0.53845 0.55524 0.56426 0.58396 0.59117 0.59900 0.61674 0.62944 0.64260 0.66001 0.67146 0.68132 0.70547 0.71683 0.78477 0.79441 0.88299 0.91986 0.92787 0.97964 1.13055 1.20460 1.22143 1.24414 1.27709 1.36173 1.45181 1.47609 1.49827 1.55166 1.59271 1.61331 1.63692 1.68186 1.71993 1.74125 1.74987 1.77423 1.82711 1.85458 1.90292 1.90486 1.93319 1.96977 2.01691 2.07091 2.11546 2.14473 2.17714 2.19862 2.26428 2.41559 2.42731 2.48646 2.54821 2.57953 2.65813 2.68788 2.76609 2.86276 2.95472 3.01159 3.04769 3.06776 3.10121 3.23319 3.29604 3.34823 3.53188 3.61055 3.76212 3.82597 3.85195 4.04555 4.15947 23.50733 23.68549 23.79065 23.81422 23.91977 23.99752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H -0.000439 -0.326789 -0.220130 0.194103 0.283328 0.231338 -0.485627 0.053561 -0.480390 0.252213 0.247985 0.250847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 8 9 C C C C C C -0.000439 -0.095451 -0.026027 0.017433 0.053561 0.050923 0.00000 7.03684689e-01 -6.46616436e-01 -3.77162015e-02 7.30175624e+01 -5.53262426e-01 5.75665759e+01 1.54414335e+00 9.06681928e-02 4.54146473e+01 -133.2819 -6.2685 -0.0002 0.0003 0.0004 11.2891 16.0156 410.6740 540.6210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -133.2736 410.6721 540.6205 548.3238 609.5152 706.8896 768.6343 809.7679 896.0014 999.5391 1019.9361 1046.9493 1090.3141 1117.8976 1135.1172 1149.4793 1159.5013 1202.0108 1224.4082 1252.3604 1295.2957 1433.5945 1499.0828 1540.1152 3030.3189 3125.9466 3170.7135 3188.3599 3263.7499 3302.8388 4.3258 3.4594 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