Gaussian 16 GINC-C-3PO STEFANO Title Card Required ES64L-G16RevC.02 24-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM11 Gen FOpt #popt freq UM11/gen Pseudo=read scrf=(smd,solvent=dmso) Nosym guess=mixscf=xqc 406.0377999999999 0 1 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;13;14;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHClClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;s4;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1988,10.1846,5.1576;-.7741,9.3684,5.8816;-.805,10.951,4.2833;-2.8155,10.9103,4.0423;-2.8549,8.8615,3.9972;-3.8257,8.5275,3.98;-2.3861,8.5068,3.1554;-3.092,10.9532,6.0729;-2.3439,11.4881,6.5252;-4.0006,11.4198,6.2317;-2.3721,8.4746,4.8181;-3.1046,10.0197,6.4957;-2.8169,13.2503,4.1137;-2.4603,10.8808,1.722;-5.7651,11.3518,4.3293;-5.6343,11.831,5.4562;-4.7976,10.8311,3.6128;-7.0973,11.3238,3.6179;-7.911,11.4497,4.3404;-7.1219,12.158,2.9011;-7.2208,10.39,3.0565;1.2913,10.418,5.2175;1.7806,9.5748,5.7169;1.7024,10.5605,4.2109;1.4781,11.3352,5.795;/R:/0/N:18,22,15,1,13,14,5,8,16,2,17,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.4,8.4,9.1,10.1,13.6 g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-149509.inp" -scrdir="/tmp/" chk=lowest.chk nproc=16 mem=64GB #p opt freq UM11/gen Pseudo=read scrf=(smd,solvent=dmso) Nosym guess=m 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=21,74=-64,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=21/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=21,74=-64,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=21/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-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 Card Required 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 12 16 16 195 14 1 1 14 1 1 1 1 35 35 12 16 16 12 1 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 194.9648000 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 1 1 2 1 1 1 1 3 3 0 0 0 0 1 1 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 (Enter /opt/share/sw/Gaussian/g16/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 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 16 17 18 19 20 21 23 24 25 1.2334 1.3111 1.5094 2.0253 2.0497 2.0497 2.341 2.3476 2.0297 1.0268 1.0267 1.028 1.0249 1.0337 1.0249 1.2316 1.3116 1.5106 1.0954 1.1001 1.0965 1.0953 1.0966 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 124.2364 122.6433 113.1088 121.7706 92.3927 90.8979 88.6785 88.1443 92.3002 88.1967 86.4178 87.0661 94.5136 92.4543 92.5732 86.452 110.1036 110.7706 110.4609 107.791 109.5716 108.0771 110.4632 106.2761 113.0383 109.7648 107.5966 109.691 125.1679 122.1304 112.6983 126.0998 110.0194 108.2092 110.8636 109.0266 110.6042 108.0447 109.8857 110.7169 108.5108 110.5505 109.0638 108.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 3 5 8 3 5 8 4 4 4 4 4 4 17 13 14 17 13 14 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 178.8105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0712 179.0422 185.3772 180.6157 180.4566 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 16 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 4 4 19 20 21 19 20 21 1.3856 -177.4061 18.2217 140.6265 -100.9471 -162.9645 -40.5597 77.8667 -46.6942 45.6458 132.6901 -134.8108 173.7743 -67.0947 52.6227 82.7787 -158.0903 -38.3729 -98.1594 20.9716 140.689 -11.6029 107.5281 -132.7545 32.1589 151.1683 -88.4604 124.5899 -116.4007 3.9706 -56.4717 62.5377 -177.091 -148.8243 -29.8149 90.5564 122.3477 30.3192 -56.9383 -149.24 -9.2438 170.1033 -19.1988 99.8217 -141.8614 161.4314 -79.5482 38.7688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 43 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00048 0.00071 0.00206 0.00582 0.00755 0.02031 0.02933 0.04165 0.04381 0.04498 0.04703 0.04870 0.05229 0.05786 0.06906 0.07168 0.07260 0.07465 0.07515 0.08414 0.08751 0.08958 0.09666 0.12701 0.13119 0.14428 0.14930 0.15349 0.15772 0.15947 0.15991 0.16009 0.16094 0.16186 0.16394 0.16479 0.16567 0.17102 0.17369 0.17440 0.18049 0.18371 0.18606 0.19137 0.22667 0.24669 0.25017 0.25679 0.31315 0.31534 0.33583 0.33679 0.34038 0.34042 0.34198 0.34694 0.42223 0.43077 0.43217 0.43315 0.43553 0.43641 0.59115 0.60349 0.74603 0.83257 0.87778 0.89520 -9.52807862e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.33106 2.47768 2.85270 3.82793 3.87455 3.87308 4.42424 4.43600 3.83545 1.94005 1.94012 1.94279 1.93752 1.95344 1.93707 2.32740 2.47874 2.85445 2.06999 2.07882 2.07221 2.06916 2.07560 2.07577 2.16969 2.14330 1.97019 2.12938 1.63021 1.56921 1.53900 1.54726 1.61180 1.53699 1.50055 1.52801 1.65677 1.60707 1.61367 1.50999 1.92059 1.93169 1.92468 1.88156 1.91677 1.88778 1.92638 1.85565 1.97372 1.91322 1.88118 1.91348 2.18425 2.13176 1.96713 2.19603 1.91995 1.88935 1.93441 1.90333 1.93013 1.88562 1.91950 1.91236 1.91191 1.91928 1.91875 1.88166 3.13076 3.16921 3.11647 3.22580 3.14337 3.14729 0.01012 -3.12885 0.01281 2.12445 -2.09788 -3.13136 -1.01972 1.04114 -0.74478 0.86700 2.39504 -2.28029 2.97096 -1.23438 0.85380 1.39932 -2.80602 -0.71784 -1.76703 0.31081 2.39900 -0.25484 1.82300 -2.37200 0.56796 2.64165 -1.54088 2.19816 -2.01134 0.08932 -0.97107 1.10261 -3.07992 -2.58125 -0.50757 1.59309 2.12776 0.52177 -1.00974 -2.61430 -0.15474 2.97606 -0.32706 1.75110 -2.46705 2.82496 -1.38007 0.68497 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00017 0.00016 -0.00011 0.00012 -0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00021 -0.00232 -0.00256 -0.00257 -0.00212 -0.00236 -0.00237 0.00006 0.00007 0.00006 0.00007 0.00015 0.00016 0.00014 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00016 0.00017 0.00015 0.00002 0.00004 0.00004 0.00005 0.00006 0.00006 0.00003 0.00005 0.00005 0.00005 0.00007 0.00007 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00010 0.00011 0.00011 0.00010 0.00011 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00006 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00015 -0.00013 -0.00014 -0.00013 -0.00016 -0.00017 -0.00016 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 0.00018 -0.00012 0.00010 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00015 -0.00234 -0.00259 -0.00258 -0.00217 -0.00242 -0.00241 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.33106 2.47768 2.85270 3.82793 3.87455 3.87307 4.42424 4.43600 3.83545 1.94005 1.94012 1.94278 1.93752 1.95344 1.93707 2.32741 2.47874 2.85445 2.06999 2.07882 2.07221 2.06915 2.07563 2.07574 2.16969 2.14329 1.97020 2.12939 1.63023 1.56918 1.53899 1.54728 1.61180 1.53699 1.50054 1.52801 1.65678 1.60708 1.61367 1.50998 1.92059 1.93169 1.92468 1.88157 1.91677 1.88778 1.92638 1.85565 1.97372 1.91321 1.88118 1.91349 2.18425 2.13175 1.96713 2.19602 1.91995 1.88935 1.93441 1.90333 1.93013 1.88562 1.91950 1.91220 1.91208 1.91916 1.91885 1.88166 3.13077 3.16922 3.11646 3.22579 3.14337 3.14729 0.01014 -3.12901 0.01047 2.12186 -2.10046 -3.13352 -1.02214 1.03873 -0.74475 0.86703 2.39506 -2.28027 2.97095 -1.23439 0.85379 1.39933 -2.80601 -0.71783 -1.76702 0.31082 2.39900 -0.25484 1.82300 -2.37201 0.56800 2.64168 -1.54084 2.19822 -2.01129 0.08937 -0.97103 1.10265 -3.07987 -2.58120 -0.50753 1.59314 2.12774 0.52176 -1.00976 -2.61432 -0.15473 2.97606 -0.32708 1.75108 -2.46707 2.82494 -1.38009 0.68494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.004585 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.639110e-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 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 16 17 18 19 20 21 23 24 25 1.2335 1.3111 1.5096 2.0257 2.0503 2.0495 2.3412 2.3474 2.0296 1.0266 1.0267 1.0281 1.0253 1.0337 1.0251 1.2316 1.3117 1.5105 1.0954 1.1001 1.0966 1.0949 1.0984 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 124.314 122.802 112.8838 122.0045 93.4043 89.9088 88.1782 88.6517 92.3492 88.0629 85.9749 87.5487 94.9261 92.0785 92.4567 86.5159 110.0417 110.6779 110.2761 107.8057 109.8226 108.162 110.3734 106.3207 113.0857 109.6193 107.7838 109.6344 125.1481 122.1406 112.7083 125.8232 110.0052 108.2519 110.8334 109.0529 110.5885 108.0383 109.9793 109.5699 109.5441 109.9666 109.9362 107.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 3 5 8 3 5 4 4 4 4 4 17 13 14 17 13 5 3 3 5 3 -1 -1 -1 -2 -2 179.3793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.5825 178.5605 184.8249 180.1017 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 16 18 16 16 16 17 17 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 4 4 19 20 21 19 20 0.5796 -179.2701 0.7342 121.722 -120.1997 -179.4135 -58.4256 59.6527 -42.6726 49.6754 137.2258 -130.6512 170.2235 -70.7249 48.9193 80.1751 -160.7734 -41.1292 -101.2433 17.8083 137.4525 -14.6014 104.4502 -135.9056 32.5419 151.3551 -88.286 125.9454 -115.2414 5.1175 -55.6385 63.1747 -176.4664 -147.895 -29.0818 91.2771 121.9115 29.8954 -57.854 -149.7884 -8.8657 170.5156 -18.7392 100.3305 -141.3518 161.8582 -79.0721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 15 18 22 6 7 9 10 11 12 19 20 21 23 24 25 5 8 2 3 16 17 13 14 6-31+G(d) 4 MWB60 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 78 18 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.4286510 6.7143260 579.22386100 29.66949100 0.00000000 0.00000000 P - H 2 2 10.3659440 5.1829720 280.86077400 26.74538200 0.00000000 0.00000000 D - H 2 2 7.6004790 3.8002400 120.39644400 15.81092100 0.00000000 0.00000000 F - H 2 3.3095690 24.31437600 0.00000000 G - H 2 5.2772890 -24.21867500 0.00000000 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 17 No pseudopotential on this center. 14 17 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 5042 DFT=T Ex+Corr=M11 ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 25 25 25 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.185371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.0377999999999 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2.61144 2.61992 2.77085 2.78563 2.85447 2.88911 2.93592 3.05459 3.06170 3.16274 3.17721 3.19972 3.20274 46.29132 46.29909 46.45020 115.21485 -102.08255 -102.08074 -19.50288 -19.49997 -19.46257 -19.46133 -14.69330 -14.68631 -10.57523 -10.57416 -10.42819 -10.42681 -9.59793 -9.59636 -7.39015 -7.38846 -7.38395 -7.38382 -7.38246 -7.38227 -4.22317 -2.44640 -2.44462 -2.44303 -1.22325 -1.21823 -1.12259 -1.11781 -1.06982 -1.05942 -0.90931 -0.90046 -0.87338 -0.87023 -0.71231 -0.68617 -0.67520 -0.67084 -0.66190 -0.64121 -0.60638 -0.60039 -0.59912 -0.59194 -0.58970 -0.58559 -0.58464 -0.58096 -0.52433 -0.52042 -0.51458 -0.50795 -0.50203 -0.48444 -0.48109 -0.47101 -0.44714 -0.43763 -0.41802 -0.41130 -0.40738 -0.39476 -0.39196 -0.38869 -0.38662 -0.38602 -0.37850 -0.02196 -0.01696 -0.00686 0.00966 0.01142 0.01530 0.04650 0.05458 0.06030 0.06347 0.07545 0.08059 0.08253 0.08464 0.09008 0.09306 0.09589 0.10274 0.11074 0.11881 0.12826 0.13084 0.13414 0.14063 0.14750 0.14883 0.15565 0.16253 0.17079 0.17870 0.18113 0.18587 0.19387 0.19949 0.20684 0.20998 0.21281 0.22310 0.23628 0.24483 0.25251 0.25858 0.26901 0.27140 0.27906 0.28327 0.28849 0.29330 0.30269 0.30852 0.31141 0.31362 0.32525 0.33060 0.33658 0.34152 0.34835 0.35635 0.36376 0.37078 0.38112 0.38249 0.39394 0.40609 0.40778 0.40843 0.41652 0.42089 0.42848 0.43392 0.44338 0.44766 0.45037 0.45970 0.46486 0.48765 0.49800 0.50053 0.51818 0.54368 0.55406 0.56851 0.60443 0.61202 0.65468 0.68763 0.69355 0.71303 0.72619 0.74185 0.76307 0.76663 0.77076 0.78452 0.78876 0.79571 0.80918 0.81719 0.84195 0.85340 0.87387 0.90334 0.91293 0.93846 0.94081 0.95771 0.96283 0.97886 0.98723 1.00844 1.01271 1.02399 1.03125 1.03905 1.05115 1.06691 1.07207 1.08433 1.08765 1.10131 1.10823 1.12136 1.12841 1.13577 1.13930 1.15168 1.16701 1.18752 1.20858 1.22839 1.24319 1.25000 1.25790 1.26430 1.27507 1.31403 1.31984 1.33657 1.34565 1.35092 1.36786 1.39305 1.39652 1.40888 1.41915 1.42856 1.44212 1.45763 1.46836 1.50245 1.52913 1.53138 1.54094 1.55566 1.56687 1.59029 1.59435 1.62138 1.63854 1.70831 1.73511 1.77180 1.81217 1.83935 1.85225 1.85749 1.87051 1.88619 1.93352 1.93784 1.94974 1.95431 1.96472 1.99186 2.00907 2.03030 2.04605 2.08863 2.10107 2.10666 2.11630 2.15285 2.17181 2.19060 2.23823 2.27644 2.31207 2.33029 2.33178 2.34538 2.34962 2.36290 2.39804 2.40304 2.49339 2.52436 2.55216 2.55798 2.56442 2.59655 2.61144 2.61992 2.77085 2.78563 2.85447 2.88911 2.93592 3.05459 3.06170 3.16274 3.17721 3.19972 3.20274 46.29132 46.29909 46.45020 115.21485 -0.5386 -9.7751 5.7990 11.3785 -97.6219 -321.3005 -67.4556 28.1347 -11.8623 26.4590 64.5041 -159.1745 94.6704 28.1347 -11.8623 26.4590 864.9602 -7120.1574 -1101.5251 978.6914 -1199.8554 -414.9580 241.8785 -881.5962 -574.6989 25.2745 -7550.3905 -132904.0976 -10717.0077 10209.7502 3751.7554 21805.7678 -21056.3480 3321.4454 -12564.8155 -16043.7532 -3401.1521 -13515.6810 -5189.0274 3193.1180 3474.1575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.0377999999999 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;13;14;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHClClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;s4;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1957,10.174,5.1581;-.7596,9.297,5.8174;-.8098,10.992,4.3379;-2.8149,10.9261,4.0573;-2.8604,8.8775,3.9851;-3.832,8.5463,4.0049;-2.4298,8.5357,3.118;-3.0963,10.9449,6.0874;-2.3591,11.4912,6.5449;-4.0129,11.3945,6.2494;-2.3408,8.4814,4.7788;-3.0944,10.0075,6.5021;-2.8274,13.266,4.135;-2.4347,10.9199,1.7409;-5.7653,11.3469,4.3293;-5.6403,11.8109,5.4633;-4.7924,10.8433,3.608;-7.0958,11.319,3.6147;-7.9114,11.4365,4.3364;-7.1223,12.1576,2.9032;-7.2142,10.3882,3.0472;1.2932,10.4149,5.222;1.7584,9.7016,5.9103;1.7269,10.3056,4.2189;1.485,11.442,5.5609;/R:/0/N:18,22,15,1,13,14,5,8,16,2,17,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.4,8.4,9.1,10.1,13.6 0.000000 1.233544 0.000000 1.311133 2.250374 0.000000 2.938966 3.158414 2.025653 0.000000 3.187091 2.818964 2.966539 2.050324 0.000000 4.147472 3.645227 3.901985 2.588538 1.026631 0.000000 3.440536 3.264285 3.185266 2.597013 1.026665 1.659103 0.000000 3.141836 2.871960 2.879356 2.049544 2.957865 3.260482 3.881376 0.000000 2.887649 2.811045 2.742294 2.591329 3.692560 4.158474 4.525834 1.025291 0.000000 4.153479 3.894815 3.751713 2.541641 3.576368 3.630794 4.525962 1.033716 1.682714 0.000000 2.758613 2.060056 2.973406 2.592629 1.028078 1.681292 1.664028 2.889928 3.489719 3.666707 0.000000 3.199413 2.534664 3.297290 2.626580 2.768878 2.985756 3.749589 1.025055 1.656488 1.682679 2.422066 0.000000 4.187286 4.781068 3.046800 2.341208 4.391113 4.827121 4.854681 3.044902 3.029270 3.062387 4.852141 4.036356 0.000000 4.152954 4.696503 3.064297 2.347430 3.064126 3.565401 2.753356 4.396611 4.838427 4.800293 3.896649 4.892521 3.374956 0.000000 5.751818 5.610089 4.968202 2.992708 3.828140 3.418542 4.527212 3.221184 4.065909 2.600011 4.487829 3.694444 3.514496 4.239772 0.000000 5.693522 5.501414 5.026982 3.277618 4.303178 4.006799 5.151148 2.758867 3.469578 1.854666 4.737172 3.288322 3.434196 4.992641 1.231609 0.000000 4.897012 4.851355 4.051648 2.029634 2.781912 2.521164 3.338705 3.005737 3.868585 2.808679 3.599995 3.458012 3.163547 3.008449 1.311691 2.257752 0.000000 7.162725 7.006216 6.335881 4.321647 4.902680 4.300319 5.455704 4.717004 5.572401 4.056094 5.658389 5.105741 4.720180 5.039486 1.510512 2.403732 2.352003 0.000000 7.861357 7.610387 7.115452 5.129607 5.673080 5.010468 6.320326 5.147098 5.975601 4.342776 6.321392 5.471367 5.406825 6.082592 2.147933 2.562801 3.257375 1.095390 0.000000 7.549687 7.560365 6.577599 4.626322 5.485698 5.008146 5.931580 5.274354 6.032767 4.631248 6.316282 5.813750 4.603481 4.985658 2.128999 2.978449 2.766323 1.100066 1.787945 0.000000 7.332229 7.108185 6.560996 4.545756 4.702903 3.968579 5.131002 5.148779 6.084602 4.638493 5.512258 5.390228 5.358021 4.983257 2.159232 3.215443 2.527201 1.096565 1.801977 1.777544 0.000000 1.509583 2.412063 2.353134 4.300437 4.598463 5.589262 4.671077 4.505205 4.030810 5.492637 4.140084 4.588574 5.127339 5.125448 7.175496 7.076700 6.310533 8.589266 9.303307 8.901377 8.781009 0.000000 2.146461 2.552008 3.276145 5.084040 5.071392 6.018067 5.166946 5.014452 4.534204 6.023961 4.424055 4.898258 6.073385 6.037385 7.862093 7.706426 7.036830 9.288818 9.949430 9.692346 9.443325 1.094950 0.000000 2.143827 3.123352 2.630668 4.586830 4.810185 5.834559 4.650069 5.211834 4.848875 6.184982 4.493027 5.342921 5.432610 4.882303 7.565077 7.621706 6.569938 8.901263 9.705140 9.136209 9.017966 1.098360 1.796288 0.000000 2.143565 3.115283 2.639027 4.584296 5.286059 6.251086 5.453463 4.638133 3.968328 5.540991 4.900328 4.890214 4.894607 5.498113 7.354784 7.135478 6.601370 8.799585 9.475814 9.036684 9.116218 1.098448 1.796026 1.775126 0.000000 0.7548899 0.3556066 0.3368220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 25 MxSgA2= 25. 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. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 25 MxSgA2= 25. 1 0.0000 1 2 3 C O O 13 17 17 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.1369 0.7545 0.6418 0.9128 0.3477 -0.214 0.3847 -0.5566 0.7364 -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 C 13 0.605 0.0653 0.7935 0.7277 0.359 -0.5844 -0.3231 0.931 0.1697 -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 O 17 0.2839 -0.2896 0.9141 0.092 0.9571 0.2746 0.9544 -0.0061 -0.2984 -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 O 17 -0.0000 -0.000 -0.000 -0.000 -0.1628 0.6997 0.6957 0.0000 0.000 0.000 0.000 0.1000 0.7131 -0.6939 0.1352 -0.6327 0.7625 0.911 -0.2232 -0.3467 0.3896 0.7416 0.5462 -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 N 14 -0.3312 0.7135 -0.6175 -0.23 0.5736 0.7862 0.9151 0.4024 -0.0258 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 -0.5176 0.8543 -0.0469 0.3696 0.2727 0.8883 0.7717 0.4424 -0.4569 -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 0.7857 0.323 -0.5275 -0.5063 0.8258 -0.2484 0.3554 0.4623 0.8124 -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 N 14 0.4909 -0.2779 0.8257 -0.1599 0.9029 0.399 0.8564 0.3279 -0.3988 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.2407 -0.5234 0.8174 0.5114 0.7842 0.3515 0.8249 -0.3334 -0.4564 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.5015 0.4213 0.7556 0.8448 -0.0502 -0.5327 -0.1865 0.9055 -0.3811 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 -0.5264 0.7878 0.3197 0.801 0.3335 0.4972 -0.2851 -0.5178 0.8066 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 -0.2076 0.7701 -0.6032 0.9419 -0.0091 -0.3357 0.264 0.6379 0.7235 -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 Cl 35 -0.6179 -0.4128 0.6692 -0.6254 0.7738 -0.1002 0.4765 0.4805 0.7363 -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 Cl 35 -0.1765 -0.5941 0.7848 0.9801 -0.18 0.0842 0.0913 0.784 0.614 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 -0.4371 0.0155 0.8993 0.8317 0.3875 0.3976 -0.3423 0.9218 -0.1822 -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 O 17 0.7849 0.1725 0.5951 0.255 0.7854 -0.564 -0.5647 0.5945 0.5725 -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 O 17 0.9506 -0.266 0.1597 0.1364 0.8206 0.5549 -0.2787 -0.5058 0.8164 -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 C 13 0.8007 -0.1806 -0.5712 0.4536 -0.4401 0.775 0.3914 0.8796 0.2704 -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 0.6786 -0.6444 0.3524 0.6902 0.3955 -0.6059 0.2511 0.6544 0.7132 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 0.8539 0.3955 0.3381 -0.5202 0.6666 0.534 -0.0142 -0.6319 0.7749 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 -0.1495 0.9364 0.3174 -0.3499 -0.3503 0.8688 0.9248 0.0188 0.3801 -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 C 13 -0.407 0.3263 0.8532 0.7744 0.6185 0.1329 -0.4843 0.7148 -0.5045 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.1754 0.9307 0.3209 0.387 -0.3648 0.8468 0.9052 -0.0243 -0.4242 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 -2.11902899e-01 -3.84580206e+00 2.28148900e+00 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 6 8 8 78 7 1 1 7 1 1 1 1 17 17 6 8 8 6 1 1 1 6 1 1 1 -0.000016433 -0.000056753 0.000039828 0.000042760 -0.000487748 -0.000494678 -0.000114719 0.000641169 0.000570166 -0.000033334 -0.000125066 0.000612910 -0.000000259 0.000011980 0.000081085 -0.000006458 0.000018067 0.000001572 0.000000268 -0.000025952 0.000039435 0.000000083 0.000005788 0.000016372 0.000022111 0.000026754 -0.000007381 -0.000006828 0.000005876 -0.000016977 0.000085028 -0.000017521 -0.000032737 -0.000014538 0.000009724 -0.000002105 0.000083771 0.000031961 -0.000754671 -0.000014756 -0.000015712 -0.000006840 0.000010784 -0.000017845 -0.000032975 -0.000004983 0.000013770 0.000012164 -0.000022103 -0.000000433 -0.000003223 -0.000003611 -0.000014730 0.000009671 0.000000080 -0.000011904 -0.000001254 -0.000002697 -0.000023564 -0.000010313 -0.000001808 -0.000022519 0.000007802 0.000003955 -0.000005348 -0.000016059 0.000002782 0.000023955 0.000006602 -0.000005568 0.000008671 -0.000004529 -0.000003524 0.000027378 -0.000013867 0.000754671 0.000172650 (Enter /opt/share/sw/Gaussian/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -1609.51649984788 -1609.51650093982 -0.000001091941 -1609.51650103712 -0.000000097307 -1609.51650103927 -0.000000002145 -1609.51650103951 -0.000000000239 -1609.51650103954 -0.000000000030 -1609.51650103956 -0.000000000018 -1609.51650104 7 -0.0000 1.523543166343e+03 -6.535389133052e+03 2.019490765112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589747895 LenY= 8589658053 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 1 2 3 C O O 13 17 17 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.7556 0.4366 -0.4883 0.6517 -0.5765 0.4928 0.0663 0.6906 0.7202 -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 C 13 -0.1433 -0.4509 0.881 0.2724 0.8378 0.4731 0.9514 -0.3078 -0.0028 -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 O 17 -0.0956 -0.1322 0.9866 0.2199 0.9638 0.1505 0.9708 -0.2314 0.0631 -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 O 17 -0.0000 -0.000 -0.000 -0.000 -0.1077 0.9276 0.3577 0.0000 0.000 0.000 0.000 0.7646 0.3073 -0.5666 -0.6259 0.7786 0.0457 0.3747 0.2488 0.8931 0.684 0.5761 -0.4474 -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 N 14 0.9556 -0.2709 0.1161 0.0362 0.4989 0.8659 0.2925 0.8233 -0.4865 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.1554 0.7488 0.6444 0.8134 -0.4671 0.3466 -0.5605 -0.4703 0.6817 -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 0.0442 0.9987 -0.0243 0.9859 -0.0397 0.1625 -0.1614 0.0311 0.9864 -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 N 14 0.2819 0.5646 0.7757 0.7696 -0.6159 0.1686 -0.5729 -0.5494 0.6082 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.0578 0.8865 0.4591 0.7765 0.2491 -0.5788 0.6275 -0.39 0.6739 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 0.4743 0.7206 -0.5057 0.4887 0.2622 0.8321 0.7322 -0.6418 -0.2278 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.9813 -0.1817 0.0635 -0.1506 -0.5199 0.8409 0.1197 0.8347 0.5375 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 0.3306 0.9431 0.0363 0.1156 -0.0787 0.9902 0.9367 -0.3231 -0.1351 -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 Cl 35 -0.2188 0.0359 0.9751 -0.2343 0.9682 -0.0882 0.9472 0.2478 0.2034 -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 Cl 35 0.9866 0.0421 0.1575 -0.1621 0.1558 0.9744 -0.0164 0.9869 -0.1605 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 C 13 0.4656 0.7578 -0.4571 -0.3994 0.6408 0.6556 0.7898 -0.1226 0.601 -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 O 17 0.926 -0.3106 -0.2144 0.2945 0.95 -0.104 0.236 0.0332 0.9712 -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 O 17 0.0438 -0.2663 0.9629 0.9335 -0.3324 -0.1344 0.3559 0.9047 0.234 -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 C 13 -0.1913 0.9494 0.2491 -0.6362 -0.3132 0.7051 0.7474 -0.0236 0.6639 -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 -0.2572 0.2703 0.9278 0.7707 -0.5219 0.3657 0.583 0.8091 -0.0741 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 -0.4958 0.0145 0.8683 0.8679 -0.0261 0.496 0.0298 0.9996 4.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.9337 0.3552 0.0446 -0.0669 0.0507 0.9965 -0.3517 0.9334 -0.0711 -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 C 13 0.9088 -0.2699 0.3182 -0.1075 0.5853 0.8036 0.4031 0.7646 -0.5029 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.7403 0.2289 -0.6321 -0.5763 0.7004 -0.4212 0.3463 0.6761 0.6504 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 PT34264.300S Sat May 24 01:44:28 2025 -19.46151 -14.69212 -14.68685 -10.57558 -10.57428 -10.42820 -10.42689 -9.59770 -9.59663 -7.38992 -7.38873 -7.38372 -7.38359 -7.38273 -7.38254 -4.22321 -2.44673 -2.44428 -2.44313 -1.22338 -1.21842 -1.12284 -1.11811 -1.06925 -1.05954 -0.90939 -0.90041 -0.87347 -0.87032 -0.71252 -0.68632 -0.67458 -0.67112 -0.66205 -0.64151 -0.60621 -0.60015 -0.59905 -0.59205 -0.58993 -0.58547 -0.58489 -0.58127 -0.52386 -0.52065 -0.51462 -0.50778 -0.50266 -0.48514 -0.48110 -0.47058 -0.44664 -0.43786 -0.41838 -0.41117 -0.40782 -0.39458 -0.39220 -0.38903 -0.38644 -0.38620 -0.37886 -0.02205 -0.01704 -0.00685 0.00969 0.01137 0.01528 0.04654 0.05463 0.06038 0.06339 0.07548 0.08088 0.08263 0.08441 0.09015 0.09394 0.09444 0.10273 0.11110 0.11855 0.12802 0.13124 0.13375 0.14006 0.14764 0.14820 0.15591 0.16225 0.17046 0.17932 0.18134 0.18555 0.19379 0.19939 0.20664 0.20980 0.21195 0.22317 0.23556 0.24485 0.25232 0.25977 0.26870 0.27305 0.28110 0.28279 0.28887 0.29400 0.30232 0.30539 0.31033 0.31302 0.32737 0.32924 0.33660 0.34151 0.34750 0.35938 0.36284 0.36898 0.38010 0.38445 0.39374 0.40518 0.40625 0.40796 0.41821 0.42208 0.43167 0.43760 0.44163 0.44721 0.45226 0.46237 0.46387 0.48425 0.49331 0.50121 0.52182 0.54593 0.55536 0.57108 0.60433 0.60992 0.65465 0.68945 0.69414 0.71265 0.72474 0.74280 0.76314 0.76641 0.77056 0.78478 0.78873 0.79319 0.80762 0.81482 0.84394 0.85483 0.87359 0.90635 0.91321 0.93645 0.94036 0.95883 0.96393 0.97872 0.98880 1.00685 1.01565 1.02515 1.03186 1.03999 1.05203 1.06269 1.06538 1.08448 1.08753 1.10413 1.10834 1.11855 1.12968 1.13408 1.14215 1.14869 1.16571 1.18565 1.20713 1.23129 1.24261 1.24898 1.25656 1.26550 1.27702 1.31376 1.32018 1.33799 1.34464 1.35040 1.36513 1.39283 1.39858 1.40755 1.41839 1.42705 1.44030 1.45726 1.47120 1.49987 1.52644 1.53392 1.54413 1.55266 1.56604 1.58880 1.60040 1.62570 1.63925 1.70838 1.73736 1.77022 1.81336 1.83796 1.85369 1.85654 1.87111 1.88696 1.93377 1.93835 1.94827 1.95414 1.96564 1.98962 2.00982 2.02684 2.04776 2.08915 2.10033 2.10531 2.11505 2.15503 2.16793 2.19172 2.23652 2.27698 2.31053 2.32784 2.33693 2.34707 2.34983 2.36544 2.39840 2.40489 2.49199 2.52194 2.54995 2.55674 2.56988 2.59538 2.60727 2.61766 2.77070 2.78564 2.85365 2.88891 2.93839 3.05483 3.06227 3.16289 3.17535 3.19906 3.20261 46.29121 46.29724 46.45006 115.21557 -102.08232 -102.08101 -19.50256 -19.50021 -19.46342 -19.46151 -14.69212 -14.68685 -10.57558 -10.57428 -10.42820 -10.42689 -9.59770 -9.59663 -7.38992 -7.38873 -7.38372 -7.38359 -7.38273 -7.38254 -4.22321 -2.44673 -2.44428 -2.44313 -1.22338 -1.21842 -1.12284 -1.11811 -1.06925 -1.05954 -0.90939 -0.90041 -0.87347 -0.87032 -0.71252 -0.68632 -0.67458 -0.67112 -0.66205 -0.64151 -0.60621 -0.60015 -0.59905 -0.59205 -0.58993 -0.58547 -0.58489 -0.58127 -0.52386 -0.52065 -0.51462 -0.50778 -0.50266 -0.48514 -0.48110 -0.47058 -0.44664 -0.43786 -0.41838 -0.41117 -0.40782 -0.39458 -0.39220 -0.38903 -0.38644 -0.38620 -0.37886 -0.02205 -0.01704 -0.00685 0.00969 0.01137 0.01528 0.04654 0.05463 0.06038 0.06339 0.07548 0.08088 0.08263 0.08441 0.09015 0.09394 0.09444 0.10273 0.11110 0.11855 0.12802 0.13124 0.13375 0.14006 0.14764 0.14820 0.15591 0.16225 0.17046 0.17932 0.18134 0.18555 0.19379 0.19939 0.20664 0.20980 0.21195 0.22317 0.23556 0.24485 0.25232 0.25977 0.26870 0.27305 0.28110 0.28279 0.28887 0.29400 0.30232 0.30539 0.31033 0.31302 0.32737 0.32924 0.33660 0.34151 0.34750 0.35938 0.36284 0.36898 0.38010 0.38445 0.39374 0.40518 0.40625 0.40796 0.41821 0.42208 0.43167 0.43760 0.44163 0.44721 0.45226 0.46237 0.46387 0.48425 0.49331 0.50121 0.52182 0.54593 0.55536 0.57108 0.60433 0.60992 0.65465 0.68945 0.69414 0.71265 0.72474 0.74280 0.76314 0.76641 0.77056 0.78478 0.78873 0.79319 0.80762 0.81482 0.84394 0.85483 0.87359 0.90635 0.91321 0.93645 0.94036 0.95883 0.96393 0.97872 0.98880 1.00685 1.01565 1.02515 1.03186 1.03999 1.05203 1.06269 1.06538 1.08448 1.08753 1.10413 1.10834 1.11855 1.12968 1.13408 1.14215 1.14869 1.16571 1.18565 1.20713 1.23129 1.24261 1.24898 1.25656 1.26550 1.27702 1.31376 1.32018 1.33799 1.34464 1.35040 1.36513 1.39283 1.39858 1.40755 1.41839 1.42705 1.44030 1.45726 1.47120 1.49987 1.52644 1.53392 1.54413 1.55266 1.56604 1.58880 1.60040 1.62570 1.63925 1.70838 1.73736 1.77022 1.81336 1.83796 1.85369 1.85654 1.87111 1.88696 1.93377 1.93835 1.94827 1.95414 1.96564 1.98962 2.00982 2.02684 2.04776 2.08915 2.10033 2.10531 2.11505 2.15503 2.16793 2.19172 2.23652 2.27698 2.31053 2.32784 2.33693 2.34707 2.34983 2.36544 2.39840 2.40489 2.49199 2.52194 2.54995 2.55674 2.56988 2.59538 2.60727 2.61766 2.77070 2.78564 2.85365 2.88891 2.93839 3.05483 3.06227 3.16289 3.17535 3.19906 3.20261 46.29121 46.29724 46.45006 115.21557 -2.41783066e-01 -3.82717078e+00 2.25645683e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6146 -9.7277 5.7353 11.3093 -97.2318 -321.3029 -67.0839 27.3025 -12.0762 26.1379 64.6411 -159.4300 94.7889 27.3025 -12.0762 26.1379 862.9308 -7136.4859 -1094.6437 970.4099 -1196.5551 -415.4929 239.3825 -877.5536 -580.2898 22.3812 -7542.4807 -133389.3805 -10638.4909 10195.4537 3759.0800 21739.1636 -21199.2542 3305.1238 -12505.5319 -16020.6313 -3406.3271 -13504.6387 -5195.3429 3162.5352 3445.6830 0 -1609.516501 0. 0. 0. 7.061E-9 8.659E-6 48.0590707,-118.5323218,70.4732512,20.2987656,-8.9783899,19.4328538 C01 [X(C4H12Cl2N2O4Pt1)] -0.2417831 -3.8271708 2.2564568 -0.000000260 0.000008827 0.000004415 0.000000596 0.000010238 0.000012075 -0.000000317 -0.000002939 -0.000001674 -0.000000071 -0.000003824 -0.000002506 0.000001318 -0.000004615 0.000013287 0.000001098 -0.000005436 0.000016561 0.000001734 -0.000012072 0.000018029 -0.000001298 0.000012791 -0.000002471 -0.000001330 0.000016159 -0.000006984 -0.000001418 0.000013218 -0.000007764 0.000000603 0.000001921 0.000018204 -0.000000833 0.000015888 0.000005077 -0.000000725 -0.000003786 -0.000022203 0.000001877 -0.000023843 -0.000002577 -0.000000606 -0.000002638 -0.000007219 -0.000001226 0.000005893 -0.000012093 0.000000618 -0.000009408 -0.000003379 0.000000307 -0.000009633 -0.000008675 -0.000000086 -0.000004153 -0.000010124 0.000000476 -0.000015827 -0.000015619 0.000001036 -0.000014658 -0.000001009 -0.000001052 0.000008353 0.000004907 -0.000000116 0.000012304 0.000010536 0.000000518 -0.000002163 0.000005592 -0.000000843 0.000009404 -0.000004388 406.0377999999999 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;13;14;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHClClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;s4;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1957,10.174,5.1581;-.7596,9.297,5.8174;-.8098,10.992,4.3379;-2.8149,10.9261,4.0573;-2.8604,8.8775,3.9851;-3.832,8.5463,4.0049;-2.4298,8.5357,3.118;-3.0963,10.9449,6.0874;-2.3591,11.4912,6.5449;-4.0129,11.3945,6.2494;-2.3408,8.4814,4.7788;-3.0944,10.0075,6.5021;-2.8274,13.266,4.135;-2.4347,10.9199,1.7409;-5.7653,11.3469,4.3293;-5.6403,11.8109,5.4633;-4.7924,10.8433,3.608;-7.0958,11.319,3.6147;-7.9114,11.4365,4.3364;-7.1223,12.1576,2.9032;-7.2142,10.3882,3.0472;1.2932,10.4149,5.222;1.7584,9.7016,5.9103;1.7269,10.3056,4.2189;1.485,11.442,5.5609;/R:/0/N:18,22,15,1,13,14,5,8,16,2,17,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.4,8.4,9.1,10.1,13.6 Gaussian 16 GINC-C-3PO STEFANO TitleCard Required ES64L-G16RevC.02 UM11 Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM11/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 0 406.0377999999999 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;13;14;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHClClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;s4;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1957,10.174,5.1581;-.7596,9.297,5.8174;-.8098,10.992,4.3379;-2.8149,10.9261,4.0573;-2.8604,8.8775,3.9851;-3.832,8.5463,4.0049;-2.4298,8.5357,3.118;-3.0963,10.9449,6.0874;-2.3591,11.4912,6.5449;-4.0129,11.3945,6.2494;-2.3408,8.4814,4.7788;-3.0944,10.0075,6.5021;-2.8274,13.266,4.135;-2.4347,10.9199,1.7409;-5.7653,11.3469,4.3293;-5.6403,11.8109,5.4633;-4.7924,10.8433,3.608;-7.0958,11.319,3.6147;-7.9114,11.4365,4.3364;-7.1223,12.1576,2.9032;-7.2142,10.3882,3.0472;1.2932,10.4149,5.222;1.7584,9.7016,5.9103;1.7269,10.3056,4.2189;1.485,11.442,5.5609;/R:/0/N:18,22,15,1,13,14,5,8,16,2,17,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.4,8.4,9.1,10.1,13.6 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 16 16 195 14 1 1 14 1 1 1 1 35 35 12 16 16 12 1 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 194.9648000 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 1 1 2 1 1 1 1 3 3 0 0 0 0 1 1 1 0 1 1 1 3.6000000 5.6000000 5.6000000 1176.2400000 4.5500000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "lowest.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 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 16 17 18 19 20 21 23 24 25 1.2335 1.3111 1.5096 2.0257 2.0503 2.0495 2.3412 2.3474 2.0296 1.0266 1.0267 1.0281 1.0253 1.0337 1.0251 1.2316 1.3117 1.5105 1.0954 1.1001 1.0966 1.0949 1.0984 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 124.314 122.802 112.8838 122.0045 93.4043 89.9088 88.1782 88.6517 92.3492 88.0629 85.9749 87.5487 94.9261 92.0785 92.4567 86.5159 110.0417 110.6779 110.2761 107.8057 109.8226 108.162 110.3734 106.3207 113.0857 109.6193 107.7838 109.6344 125.1481 122.1406 112.7083 125.8232 110.0052 108.2519 110.8334 109.0529 110.5885 108.0383 109.9793 109.5699 109.5441 109.9666 109.9362 107.8112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 3 5 8 3 5 8 4 4 4 4 4 4 17 13 14 17 13 14 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 179.3793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5825 178.5605 184.8249 180.1017 180.3266 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 16 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 4 4 19 20 21 19 20 21 0.5796 -179.2701 0.7342 121.722 -120.1997 -179.4135 -58.4256 59.6527 -42.6726 49.6754 137.2258 -130.6512 170.2235 -70.7249 48.9193 80.1751 -160.7734 -41.1292 -101.2433 17.8083 137.4525 -14.6014 104.4502 -135.9056 32.5419 151.3551 -88.286 125.9454 -115.2414 5.1175 -55.6385 63.1747 -176.4664 -147.895 -29.0818 91.2771 121.9115 29.8954 -57.854 -149.7884 -8.8657 170.5156 -18.7392 100.3305 -141.3518 161.8582 -79.0721 39.2456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00001 0.00049 0.00056 0.00140 0.00526 0.00626 0.02155 0.02481 0.03590 0.03651 0.03824 0.04249 0.05058 0.05076 0.05574 0.05612 0.05624 0.05671 0.06541 0.06966 0.07333 0.07944 0.08253 0.08548 0.09461 0.09921 0.10143 0.10569 0.11229 0.11935 0.12090 0.12244 0.12448 0.12497 0.12565 0.13179 0.13552 0.13654 0.13944 0.14020 0.14038 0.14225 0.17828 0.19521 0.20566 0.21604 0.21917 0.25042 0.25652 0.32733 0.33361 0.34199 0.34379 0.34702 0.34927 0.35204 0.35303 0.40285 0.42927 0.43948 0.44098 0.44324 0.44760 0.45465 0.46659 0.70163 0.78184 0.81948 0.84503 Angle between quadratic step and forces= 82.46 degrees. 1 2 3 0.00768893 0.00009114 0.00000001 0.00008878 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.33106 2.47768 2.85270 3.82793 3.87455 3.87308 4.42424 4.43600 3.83545 1.94005 1.94012 1.94279 1.93752 1.95344 1.93707 2.32740 2.47874 2.85445 2.06999 2.07882 2.07221 2.06916 2.07560 2.07577 2.16969 2.14330 1.97019 2.12938 1.63021 1.56921 1.53900 1.54726 1.61180 1.53699 1.50055 1.52801 1.65677 1.60707 1.61367 1.50999 1.92059 1.93169 1.92468 1.88156 1.91677 1.88778 1.92638 1.85565 1.97372 1.91322 1.88118 1.91348 2.18425 2.13176 1.96713 2.19603 1.91995 1.88935 1.93441 1.90333 1.93013 1.88562 1.91950 1.91236 1.91191 1.91928 1.91875 1.88166 3.13076 3.16921 3.11647 3.22580 3.14337 3.14729 0.01012 -3.12885 0.01281 2.12445 -2.09788 -3.13136 -1.01972 1.04114 -0.74478 0.86700 2.39504 -2.28029 2.97096 -1.23438 0.85380 1.39932 -2.80602 -0.71784 -1.76703 0.31081 2.39900 -0.25484 1.82300 -2.37200 0.56796 2.64165 -1.54088 2.19816 -2.01134 0.08932 -0.97107 1.10261 -3.07992 -2.58125 -0.50757 1.59309 2.12776 0.52177 -1.00974 -2.61430 -0.15474 2.97606 -0.32706 1.75110 -2.46705 2.82496 -1.38007 0.68497 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00029 -0.00028 0.00001 0.00005 -0.00005 0.00009 0.00020 -0.00023 -0.00012 0.00010 -0.00003 0.00005 -0.00000 -0.00007 0.00014 0.00006 -0.00006 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00003 0.00000 -0.00007 0.00003 -0.00004 -0.00004 0.00005 0.00007 -0.00000 -0.00002 0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00009 -0.00169 0.00172 -0.00118 0.00116 -0.00011 0.00020 0.00008 -0.00013 -0.00008 0.00011 0.00000 0.00007 -0.00175 -0.02526 -0.02773 -0.02784 -0.02347 -0.02595 -0.02606 0.00048 0.00044 0.00037 0.00044 -0.00046 -0.00045 -0.00050 -0.00024 -0.00022 -0.00028 -0.00037 -0.00035 -0.00040 -0.00038 -0.00036 -0.00042 0.00055 0.00048 0.00057 0.00074 0.00067 0.00076 0.00066 0.00060 0.00068 0.00074 0.00067 0.00076 -0.00029 -0.00025 -0.00018 -0.00024 -0.00001 -0.00003 -0.00050 -0.00053 -0.00052 -0.00049 -0.00052 -0.00051 0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00029 -0.00028 0.00001 0.00004 -0.00006 0.00009 0.00020 -0.00023 -0.00012 0.00010 -0.00003 0.00005 -0.00000 -0.00007 0.00014 0.00006 -0.00006 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00003 0.00000 -0.00007 0.00003 -0.00004 -0.00004 0.00005 0.00007 -0.00000 -0.00002 0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00009 -0.00169 0.00172 -0.00118 0.00116 -0.00011 0.00020 0.00008 -0.00013 -0.00008 0.00011 0.00000 0.00007 -0.00175 -0.02526 -0.02773 -0.02785 -0.02347 -0.02595 -0.02606 0.00048 0.00044 0.00037 0.00044 -0.00046 -0.00045 -0.00050 -0.00024 -0.00022 -0.00028 -0.00037 -0.00035 -0.00040 -0.00038 -0.00036 -0.00042 0.00055 0.00048 0.00057 0.00074 0.00067 0.00076 0.00066 0.00060 0.00068 0.00074 0.00067 0.00076 -0.00029 -0.00025 -0.00018 -0.00024 -0.00001 -0.00003 -0.00050 -0.00053 -0.00052 -0.00049 -0.00052 -0.00051 2.33106 2.47767 2.85270 3.82791 3.87458 3.87305 4.42421 4.43604 3.83545 1.94005 1.94011 1.94279 1.93753 1.95345 1.93707 2.32741 2.47874 2.85445 2.06999 2.07882 2.07220 2.06914 2.07589 2.07548 2.16970 2.14334 1.97014 2.12947 1.63041 1.56897 1.53888 1.54736 1.61177 1.53704 1.50054 1.52794 1.65691 1.60714 1.61361 1.50998 1.92061 1.93164 1.92465 1.88160 1.91680 1.88778 1.92631 1.85567 1.97367 1.91318 1.88123 1.91356 2.18424 2.13174 1.96715 2.19597 1.91995 1.88933 1.93443 1.90332 1.93015 1.88563 1.91959 1.91067 1.91363 1.91810 1.91990 1.88155 3.13096 3.16929 3.11634 3.22572 3.14348 3.14730 0.01018 -3.13060 -0.01244 2.09672 -2.12573 3.12836 -1.04567 1.01507 -0.74429 0.86744 2.39541 -2.27986 2.97050 -1.23483 0.85330 1.39908 -2.80624 -0.71812 -1.76740 0.31046 2.39859 -0.25522 1.82264 -2.37242 0.56851 2.64213 -1.54031 2.19890 -2.01067 0.09007 -0.97041 1.10320 -3.07924 -2.58052 -0.50690 1.59384 2.12747 0.52152 -1.00992 -2.61454 -0.15475 2.97603 -0.32756 1.75056 -2.46758 2.82447 -1.38059 0.68446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.048909 0.007689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709019e-08 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 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 16 17 18 19 20 21 23 24 25 1.2335 1.3111 1.5096 2.0257 2.0503 2.0495 2.3412 2.3474 2.0296 1.0266 1.0267 1.0281 1.0253 1.0337 1.0251 1.2316 1.3117 1.5105 1.0954 1.1001 1.0966 1.0949 1.0984 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 124.314 122.802 112.8838 122.0045 93.4043 89.9088 88.1782 88.6517 92.3492 88.0629 85.9749 87.5487 94.9261 92.0785 92.4567 86.5159 110.0417 110.6779 110.2761 107.8057 109.8226 108.162 110.3734 106.3207 113.0857 109.6193 107.7838 109.6344 125.1481 122.1406 112.7083 125.8232 110.0052 108.2519 110.8334 109.0529 110.5885 108.0383 109.9793 109.5699 109.5441 109.9666 109.9362 107.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 3 5 8 3 5 4 4 4 4 4 17 13 14 17 13 5 3 3 5 3 -1 -1 -1 -2 -2 179.3793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.5825 178.5605 184.8249 180.1017 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 16 18 16 16 16 17 17 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 4 4 19 20 21 19 20 0.5796 -179.2701 0.7342 121.722 -120.1997 180.5865 -58.4256 59.6527 -42.6726 49.6754 137.2258 -130.6512 170.2235 -70.7249 48.9193 80.1751 -160.7734 -41.1292 -101.2433 17.8083 137.4525 -14.6014 104.4502 -135.9056 32.5419 151.3551 -88.286 125.9454 -115.2414 5.1175 -55.6385 63.1747 -176.4664 -147.895 -29.0818 91.2771 121.9115 29.8954 -57.854 -149.7884 -8.8657 170.5156 -18.7392 100.3305 -141.3518 161.8582 -79.0721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.185371 0.000000 1.233544 0.000000 1.311133 2.250374 0.000000 2.938966 3.158414 2.025653 0.000000 3.187091 2.818964 2.966539 2.050324 0.000000 4.147472 3.645227 3.901985 2.588538 1.026631 0.000000 3.440536 3.264285 3.185266 2.597013 1.026665 1.659103 0.000000 3.141836 2.871960 2.879356 2.049544 2.957865 3.260482 3.881376 0.000000 2.887649 2.811045 2.742294 2.591329 3.692560 4.158474 4.525834 1.025291 0.000000 4.153479 3.894815 3.751713 2.541641 3.576368 3.630794 4.525962 1.033716 1.682714 0.000000 2.758613 2.060056 2.973406 2.592629 1.028078 1.681292 1.664028 2.889928 3.489719 3.666707 0.000000 3.199413 2.534664 3.297290 2.626580 2.768878 2.985756 3.749589 1.025055 1.656488 1.682679 2.422066 0.000000 4.187286 4.781068 3.046800 2.341208 4.391113 4.827121 4.854681 3.044902 3.029270 3.062387 4.852141 4.036356 0.000000 4.152954 4.696503 3.064297 2.347430 3.064126 3.565401 2.753356 4.396611 4.838427 4.800293 3.896649 4.892521 3.374956 0.000000 5.751818 5.610089 4.968202 2.992708 3.828140 3.418542 4.527212 3.221184 4.065909 2.600011 4.487829 3.694444 3.514496 4.239772 0.000000 5.693522 5.501414 5.026982 3.277618 4.303178 4.006799 5.151148 2.758867 3.469578 1.854666 4.737172 3.288322 3.434196 4.992641 1.231609 0.000000 4.897012 4.851355 4.051648 2.029634 2.781912 2.521164 3.338705 3.005737 3.868585 2.808679 3.599995 3.458012 3.163547 3.008449 1.311691 2.257752 0.000000 7.162725 7.006216 6.335881 4.321647 4.902680 4.300319 5.455704 4.717004 5.572401 4.056094 5.658389 5.105741 4.720180 5.039486 1.510512 2.403732 2.352003 0.000000 7.861357 7.610387 7.115452 5.129607 5.673080 5.010468 6.320326 5.147098 5.975601 4.342776 6.321392 5.471367 5.406825 6.082592 2.147933 2.562801 3.257375 1.095390 0.000000 7.549687 7.560365 6.577599 4.626322 5.485698 5.008146 5.931580 5.274354 6.032767 4.631248 6.316282 5.813750 4.603481 4.985658 2.128999 2.978449 2.766323 1.100066 1.787945 0.000000 7.332229 7.108185 6.560996 4.545756 4.702903 3.968579 5.131002 5.148779 6.084602 4.638493 5.512258 5.390228 5.358021 4.983257 2.159232 3.215443 2.527201 1.096565 1.801977 1.777544 0.000000 1.509583 2.412063 2.353134 4.300437 4.598463 5.589262 4.671077 4.505205 4.030810 5.492637 4.140084 4.588574 5.127339 5.125448 7.175496 7.076700 6.310533 8.589266 9.303307 8.901377 8.781009 0.000000 2.146461 2.552008 3.276145 5.084040 5.071392 6.018067 5.166946 5.014452 4.534204 6.023961 4.424055 4.898258 6.073385 6.037385 7.862093 7.706426 7.036830 9.288818 9.949430 9.692346 9.443325 1.094950 0.000000 2.143827 3.123352 2.630668 4.586830 4.810185 5.834559 4.650069 5.211834 4.848875 6.184982 4.493027 5.342921 5.432610 4.882303 7.565077 7.621706 6.569938 8.901263 9.705140 9.136209 9.017966 1.098360 1.796288 0.000000 2.143565 3.115283 2.639027 4.584296 5.286059 6.251086 5.453463 4.638133 3.968328 5.540991 4.900328 4.890214 4.894607 5.498113 7.354784 7.135478 6.601370 8.799585 9.475814 9.036684 9.116218 1.098448 1.796026 1.775126 0.000000 0.7548899 0.3556066 0.3368220 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. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -1609.51650103954 -1609.51650104 1 -0.0000 1.523543166207e+03 -6.535389134450e+03 2.019490766646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589747895 LenY= 8589658053 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.1854) 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. Defaulting to unpruned grid for atomic number 78. 7829 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3305368160. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.73D-14 1.28D-09 XBig12= 1.34D+02 3.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.73D-14 1.28D-09 XBig12= 1.48D+01 4.35D-01. 75 vectors produced by pass 2 Test12= 3.73D-14 1.28D-09 XBig12= 3.98D-01 5.14D-02. 75 vectors produced by pass 3 Test12= 3.73D-14 1.28D-09 XBig12= 8.55D-03 7.40D-03. 75 vectors produced by pass 4 Test12= 3.73D-14 1.28D-09 XBig12= 9.93D-05 9.21D-04. 75 vectors produced by pass 5 Test12= 3.73D-14 1.28D-09 XBig12= 9.40D-07 7.00D-05. 75 vectors produced by pass 6 Test12= 3.73D-14 1.28D-09 XBig12= 7.88D-09 6.79D-06. 38 vectors produced by pass 7 Test12= 3.73D-14 1.28D-09 XBig12= 5.98D-11 4.81D-07. 6 vectors produced by pass 8 Test12= 3.73D-14 1.28D-09 XBig12= 4.20D-13 3.80D-08. 3 vectors produced by pass 9 Test12= 3.73D-14 1.28D-09 XBig12= 2.96D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.45D-15 Solved reduced A of dimension 572 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.038 -10.613 202.114 4.014 -0.389 210.569 147.908 -1.910 155.654 -1.461 -0.491 162.640 1 2 3 C O O 13 17 17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.746 0.4589 -0.4826 0.6657 -0.5345 0.5207 0.019 0.7097 0.7042 -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 C 13 0.9453 0.3262 -0.007 -0.1368 0.4158 0.8991 -0.2962 0.849 -0.4376 -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 O 17 0.0712 0.3962 0.9154 -0.2415 0.8973 -0.3695 0.9678 0.1947 -0.1596 -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 O 17 -0.0000 -0.000 -0.000 -0.000 -0.6765 0.7183 -0.1623 0.0000 0.000 0.000 0.000 -0.2388 -0.0054 0.9711 -0.6308 0.771 -0.0871 0.3076 0.3515 0.8842 0.7124 0.531 -0.4589 -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 N 14 0.9785 -0.0367 0.2028 -0.1474 0.5634 0.8129 0.1441 0.8254 -0.5459 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.095 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0.2318 0.9056 0.5535 0.7285 -0.4037 0.7532 -0.6447 -0.1305 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 0.8895 -0.2146 0.4034 -0.4523 -0.288 0.8441 0.0649 0.9333 0.3532 -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 O 17 -0.5329 -0.0773 0.8426 -0.1341 0.9909 0.0061 0.8355 0.1098 0.5385 -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 O 17 0.3553 -0.02 0.9345 -0.6056 0.7567 0.2464 0.7121 0.6535 -0.2567 -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 C 13 -0.0872 0.9153 -0.3933 0.953 0.1916 0.2346 -0.2901 0.3544 0.889 -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 -0.0078 0.0673 0.9977 0.9875 -0.1568 0.0183 0.1577 0.9853 -0.0652 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 -0.4302 -0.0333 0.9021 0.8911 0.1445 0.4302 -0.1447 0.9889 -0.0325 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.9194 0.3718 -0.1282 -0.3291 0.9058 0.2667 0.2153 -0.2031 0.9552 -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 C 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