Gaussian 16 GINC-C0042 OSASU81 Checkingoptimization ES64L-G16RevC.02 10-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 252.14209999999997 0 1 AuxInfo=1/0/N:2;5;7;10;11;20;21;27;28;29;39;1;4;9;24;15;19;40;41;3;6;8;12;13;14;16;17;18;22;23;25;26;30;31;32;33;34;35;36;37;38;42;43/rA:43nN0C0H0N0C0H0C0H0N0C0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6527,-2.1441,-1.4798;.703,-1.2192,-1.636;.6646,-.5564,-2.4919;-.2087,-1.1562,-.6454;.1954,-2.1387,.2229;-.3447,-2.3399,1.1377;1.3246,-2.7337,-.2872;1.9124,-3.5419,.1258;-2.9341,-.5311,-.3725;-3.2413,.8717,-.6921;-4.7152,1.1458,-.5372;-2.9148,1.0751,-1.7127;-2.6576,1.497,-.0185;-5.2886,.4824,-1.1975;-4.9257,2.505,-.8658;-5.029,.932,.4923;-5.8616,2.6963,-.7448;-.1051,.5486,.2446;.1839,1.3983,.642;1.4725,1.6639,.1319;2.4322,.6331,.6931;1.7395,2.6727,.45;1.4746,1.651,-.9635;3.8645,.7407,.222;2.4659,.7039,1.7797;2.105,-.3725,.425;4.6282,-.3805,.8463;3.9523,.6051,-1.2635;4.4674,2.0366,.6482;4.5572,-.2909,1.9265;5.665,-.313,.5297;4.1932,-1.3205,.517;3.4896,1.4672,-1.7325;5.0022,.5601,-1.5382;3.4407,-.3104,-1.5545;4.3731,2.1271,1.7266;3.9513,2.8536,.1545;5.5149,2.0387,.3613;-3.1077,-.9446,1.1614;-2.7315,-.0707,1.9271;-3.5547,-2.0778,1.2719;-1.9157,-.7302,-.5855;-.9923,-.5405,-.5629; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1739941/Gau-2997018.inp" -scrdir="/tmp/slurmtmp.1739941/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 14 12 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 2 0 1 2 0 1 0 1 2 0 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 4 4 5 5 7 9 9 9 10 10 10 11 11 11 15 18 18 19 20 20 20 21 21 21 24 24 24 27 27 27 28 28 28 29 29 29 39 39 42 2 7 3 4 5 43 6 7 8 10 39 42 11 12 13 14 15 16 17 19 43 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 43 1.3348 1.3703 1.0832 1.3477 1.3721 1.0 1.0813 1.3745 1.0813 1.4712 1.5981 1.0593 1.5071 1.0907 1.0888 1.0977 1.4142 1.0972 0.9628 0.9816 1.6203 1.4111 1.516 1.091 1.0955 1.5116 1.0895 1.0909 1.4934 1.4943 1.4914 1.0862 1.0862 1.0868 1.0851 1.0862 1.0883 1.0863 1.0852 1.086 1.2213 1.2232 0.943 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 39 9 9 9 11 11 12 10 10 10 14 14 15 11 19 18 19 19 19 21 21 22 20 20 20 24 24 25 21 21 21 27 27 28 24 24 24 30 30 31 24 24 24 33 33 34 24 24 24 36 36 37 9 9 40 9 4 4 18 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 18 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 39 39 39 42 43 43 43 7 3 4 4 5 43 43 6 7 7 5 8 8 39 42 42 11 12 13 12 13 13 14 15 16 15 16 16 17 43 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 41 43 18 42 42 103.2768 122.7938 115.319 121.8855 103.4394 128.2803 128.2803 121.4335 108.4896 130.0765 109.4747 121.5925 128.9327 115.6278 109.6564 104.4076 110.811 108.5746 107.5297 110.7971 110.8761 108.137 109.8238 107.243 109.9189 111.3042 107.2964 111.2667 107.8434 160.887 106.589 108.44 106.9861 111.1584 111.4606 111.1603 107.5728 115.8545 110.1595 110.2386 106.0729 105.8534 108.3145 107.5096 111.0409 110.8439 108.5052 109.0373 109.8254 108.6841 108.6381 108.5419 110.3162 110.2746 110.3318 109.4251 108.1813 108.3334 109.6223 110.6194 110.6067 108.7184 109.3841 108.4271 110.3424 110.236 109.6954 112.5279 111.4766 135.9615 153.9963 91.4799 129.9061 133.1099 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 2 2 1 1 3 3 2 2 43 43 2 2 5 5 4 4 6 6 39 39 39 42 42 42 10 10 42 42 10 39 9 9 9 12 12 12 13 13 13 10 14 16 43 19 19 18 18 18 19 19 19 22 22 22 23 23 23 20 20 20 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 29 29 29 21 21 21 27 27 27 28 28 28 9 9 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 42 42 2 2 7 7 4 4 4 4 5 5 5 5 43 43 43 43 7 7 7 7 10 10 10 10 10 10 39 39 39 39 42 42 11 11 11 11 11 11 11 11 11 15 15 15 19 43 43 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 43 43 3 4 5 8 5 43 5 43 6 7 6 7 18 42 18 42 1 8 1 8 11 12 13 11 12 13 40 41 40 41 43 43 14 15 16 14 15 16 14 15 16 17 17 17 20 4 42 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 18 179.7575 0.2118 -0.0749 179.7907 -0.257 179.743 -179.8072 0.1928 179.9622 0.1897 -0.0378 -179.8103 -90.8258 113.2798 89.1742 -66.7202 -0.0752 -179.928 -179.8215 0.3257 -68.3047 169.7952 53.0171 174.0243 52.1241 -64.654 -38.9729 142.803 81.5866 -96.6375 46.4476 -78.0216 -58.6921 -179.7743 59.1336 61.8973 -59.1849 179.723 -178.021 60.8968 -60.1952 -178.3762 61.4802 -58.1383 -124.2563 161.9392 -43.4743 -67.8622 171.7993 54.6225 178.4275 -61.1987 58.2816 -64.0581 56.3157 175.796 55.9439 176.3177 -64.202 -178.1028 -59.5513 62.8126 59.3381 177.8896 -59.7465 -55.6081 62.9434 -174.6927 -59.2177 -179.2746 60.7327 -179.3896 60.5535 -59.4392 61.0179 -59.039 -179.0317 67.8206 -172.7982 -52.859 -174.2302 -54.8491 65.0901 -55.1322 64.2489 -175.8119 55.6114 -64.9405 175.4684 -62.5488 176.8993 57.3082 178.6803 58.1284 -61.4627 156.8071 10.8116 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|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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 828 A 733 A 1161 828 1569.8214005749 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 127 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00011 0.00122 0.00173 0.00231 0.00291 0.00376 0.00426 0.00484 0.00504 0.00606 0.00630 0.00796 0.00892 0.01054 0.01351 0.01649 0.02229 0.02322 0.02371 0.02529 0.03360 0.03741 0.04280 0.04310 0.04650 0.04798 0.05060 0.05176 0.05362 0.05500 0.05531 0.05816 0.05956 0.05980 0.06003 0.06059 0.06083 0.06098 0.06233 0.06435 0.06722 0.08976 0.09159 0.09519 0.10834 0.11611 0.11803 0.12008 0.12735 0.12898 0.13384 0.13577 0.14393 0.14766 0.15208 0.15493 0.15791 0.15923 0.15985 0.16072 0.16164 0.16250 0.16426 0.16494 0.16800 0.17061 0.17927 0.18013 0.18526 0.20852 0.23038 0.23414 0.24555 0.26369 0.26924 0.27724 0.28603 0.30607 0.31413 0.31757 0.32663 0.33283 0.33430 0.33913 0.34193 0.34406 0.34579 0.34730 0.34806 0.34892 0.34955 0.35077 0.35136 0.35195 0.35298 0.35339 0.35573 0.35584 0.35717 0.35767 0.35870 0.36385 0.36530 0.36813 0.37939 0.39100 0.42366 0.44103 0.44722 0.45522 0.46273 0.48060 0.51627 0.52560 0.53515 0.55322 0.56933 0.63552 0.70030 0.85009 0.93225 1.29453 -1.49387002e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.49261 2.59316 2.03960 2.54879 2.58282 1.95274 2.03549 2.58295 2.03860 2.71993 2.60395 1.89991 2.86029 2.06246 2.06378 2.07563 2.68097 2.07362 1.81895 1.86728 5.02758 2.66305 2.87071 2.06154 2.07135 2.85724 2.05810 2.06266 2.82098 2.82669 2.81706 2.05259 2.05290 2.05349 2.04990 2.05328 2.05525 2.05289 2.05222 2.05280 2.36575 2.41848 4.56434 1.82831 2.19681 1.95707 2.12930 1.86905 2.20365 2.20754 2.12938 1.84383 2.30997 1.92650 2.12202 2.23465 2.16364 2.06949 2.05005 1.96855 1.89865 1.91215 1.90768 1.90604 1.86808 1.91706 1.88186 1.91489 1.93971 1.87274 1.93783 1.88729 2.21023 1.84572 1.90692 1.87542 1.94008 1.94110 1.93378 1.86569 2.00974 1.94568 1.91374 1.85187 1.84409 1.89275 1.87833 1.93516 1.93252 1.89474 1.90769 1.91452 1.89770 1.89693 1.89526 1.92469 1.92225 1.92635 1.91370 1.89041 1.89614 1.91088 1.92865 1.92358 1.89696 1.90594 1.89551 1.92588 1.92365 1.91546 2.07482 2.01857 2.18979 1.79066 2.32139 2.02082 1.89254 3.13889 -0.00352 0.00060 3.13702 0.00511 3.06843 -3.13727 -0.07394 3.13617 -0.00439 0.07306 -3.06749 -0.61860 2.89718 2.42991 -0.33749 0.00239 -3.13361 -3.13801 0.00918 -1.46682 2.69683 0.66018 1.67895 -0.44059 -2.47723 -0.02300 3.11719 3.11446 -0.02853 -2.66645 0.47905 -0.99689 -3.11298 1.05767 1.11752 -0.99857 -3.11110 -3.12734 1.03975 -1.07278 -3.09707 1.08419 -0.99893 -0.90865 0.01448 2.80178 -1.13424 3.04099 1.00525 2.73026 -1.44224 0.65396 -1.48552 0.62517 2.72136 0.58701 2.69770 -1.48929 3.10780 -1.10555 1.02377 0.94674 3.01657 -1.13729 -1.06078 1.00906 3.13838 -1.05197 3.13570 1.03962 3.13559 1.04008 -1.05600 1.04782 -1.04769 3.13941 1.23413 -2.96475 -0.87527 -2.98918 -0.90487 1.18461 -0.90568 1.17863 -3.01507 0.99685 -1.10500 3.08984 -1.06942 3.11191 1.02357 3.13822 1.03637 -1.05197 2.32769 -0.52828 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00005 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00003 -0.00003 -0.00000 0.00001 0.00001 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0.00018 -0.00001 0.00006 -0.00005 -0.00006 -0.00005 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 0.00014 0.00014 0.00013 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00005 0.00003 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00011 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00053 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00008 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00014 -0.00004 -0.00008 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00005 0.00001 0.00000 -0.00004 -0.00005 -0.00017 -0.00024 -0.00011 -0.00018 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00005 0.00009 0.00011 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 0.00001 0.00001 0.00001 0.00018 -0.00001 0.00006 -0.00005 -0.00006 -0.00005 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 0.00014 0.00014 0.00013 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00005 0.00003 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00011 -0.00020 2.49261 2.59316 2.03960 2.54879 2.58282 1.95274 2.03549 2.58295 2.03860 2.71992 2.60394 1.89991 2.86029 2.06246 2.06378 2.07563 2.68097 2.07362 1.81894 1.86727 5.02811 2.66304 2.87071 2.06154 2.07135 2.85724 2.05810 2.06265 2.82098 2.82669 2.81706 2.05259 2.05290 2.05350 2.04989 2.05328 2.05525 2.05289 2.05222 2.05280 2.36575 2.41848 4.56425 1.82831 2.19682 1.95707 2.12930 1.86905 2.20365 2.20755 2.12938 1.84383 2.30997 1.92650 2.12202 2.23466 2.16364 2.06949 2.05005 1.96854 1.89866 1.91215 1.90768 1.90604 1.86808 1.91706 1.88186 1.91489 1.93971 1.87274 1.93783 1.88727 2.21015 1.84573 1.90692 1.87541 1.94008 1.94110 1.93378 1.86569 2.00975 1.94568 1.91374 1.85187 1.84409 1.89274 1.87832 1.93515 1.93254 1.89474 1.90770 1.91451 1.89770 1.89694 1.89524 1.92468 1.92226 1.92635 1.91371 1.89042 1.89613 1.91089 1.92864 1.92358 1.89696 1.90594 1.89551 1.92588 1.92365 1.91545 2.07482 2.01858 2.18979 1.79064 2.32153 2.02078 1.89246 3.13889 -0.00351 0.00059 3.13702 0.00510 3.06848 -3.13727 -0.07389 3.13618 -0.00438 0.07303 -3.06754 -0.61877 2.89694 2.42980 -0.33767 0.00239 -3.13361 -3.13801 0.00916 -1.46684 2.69682 0.66017 1.67895 -0.44058 -2.47723 -0.02304 3.11716 3.11441 -0.02858 -2.66636 0.47916 -0.99699 -3.11308 1.05758 1.11742 -0.99867 -3.11120 -3.12744 1.03966 -1.07287 -3.09706 1.08420 -0.99893 -0.90847 0.01447 2.80184 -1.13429 3.04094 1.00519 2.73039 -1.44210 0.65409 -1.48540 0.62530 2.72149 0.58714 2.69784 -1.48916 3.10782 -1.10554 1.02377 0.94675 3.01658 -1.13730 -1.06075 1.00907 3.13838 -1.05197 3.13570 1.03962 3.13561 1.04010 -1.05598 1.04784 -1.04767 3.13943 1.23416 -2.96470 -0.87523 -2.98916 -0.90484 1.18463 -0.90565 1.17867 -3.01504 0.99686 -1.10499 3.08986 -1.06942 3.11191 1.02357 3.13822 1.03637 -1.05197 2.32759 -0.52848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.000665 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.953805e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 4 4 5 5 7 9 9 9 10 10 10 11 11 11 15 18 18 19 20 20 20 21 21 21 24 24 24 27 27 27 28 28 28 29 29 29 39 39 42 2 7 3 4 5 43 6 7 8 10 39 42 11 12 13 14 15 16 17 19 43 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 43 1.319 1.3722 1.0793 1.3488 1.3668 1.0333 1.0771 1.3668 1.0788 1.4393 1.378 1.0054 1.5136 1.0914 1.0921 1.0984 1.4187 1.0973 0.9625 0.9881 2.6605 1.4092 1.5191 1.0909 1.0961 1.512 1.0891 1.0915 1.4928 1.4958 1.4907 1.0862 1.0863 1.0867 1.0848 1.0865 1.0876 1.0863 1.086 1.0863 1.2519 1.2798 2.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 39 9 9 9 11 11 12 10 10 10 14 14 15 11 19 18 19 19 19 21 21 22 20 20 20 24 24 25 21 21 21 27 27 28 24 24 24 30 30 31 24 24 24 33 33 34 24 24 24 36 36 37 9 9 40 9 4 4 18 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 18 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 39 39 39 42 43 43 43 7 3 4 4 5 43 43 6 7 7 5 8 8 39 42 42 11 12 13 12 13 13 14 15 16 15 16 16 17 43 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 41 43 18 42 42 104.7544 125.868 112.132 122.0 107.0887 126.26 126.483 122.0045 105.6438 132.3517 110.3803 121.5827 128.0362 123.9673 118.573 117.4594 112.7896 108.7847 109.558 109.3019 109.2081 107.0329 109.8393 107.8228 109.715 111.1369 107.3 111.0297 108.1335 126.6368 105.7522 109.2584 107.4536 111.1585 111.2167 110.7976 106.896 115.1496 111.4794 109.6494 106.1041 105.6589 108.4464 107.6204 110.8766 110.7254 108.5608 109.3023 109.6937 108.7305 108.6858 108.5902 110.2764 110.1365 110.3716 109.6468 108.3127 108.641 109.4855 110.5033 110.2132 108.6877 109.2024 108.6044 110.3447 110.2169 109.7476 118.8785 115.6558 125.4656 102.5973 133.0059 115.7842 108.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 2 2 1 1 3 3 2 2 43 43 2 2 5 5 4 4 6 6 39 39 39 42 42 42 10 10 42 42 10 39 9 9 9 12 12 12 13 13 13 10 14 16 43 19 19 18 18 18 19 19 19 22 22 22 23 23 23 20 20 20 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 29 29 29 21 21 21 27 27 27 28 28 28 9 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 42 2 2 7 7 4 4 4 4 5 5 5 5 43 43 43 43 7 7 7 7 10 10 10 10 10 10 39 39 39 39 42 42 11 11 11 11 11 11 11 11 11 15 15 15 19 43 43 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 43 3 4 5 8 5 43 5 43 6 7 6 7 18 42 18 42 1 8 1 8 11 12 13 11 12 13 40 41 40 41 43 43 14 15 16 14 15 16 14 15 16 17 17 17 20 4 42 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 179.8451 -0.2016 0.0343 179.7382 0.2925 175.8083 -179.7521 -4.2363 179.689 -0.2513 4.1861 -175.7542 -35.4431 165.9961 139.2237 -19.337 0.137 -179.5427 -179.7945 0.5257 -84.0427 154.5168 37.8258 96.1966 -25.2439 -141.935 -1.3178 178.6019 178.4455 -1.6348 -152.7761 27.4475 -57.1174 -178.3607 60.6001 64.0294 -57.2139 -178.253 -179.1831 59.5735 -61.4656 -177.4492 62.1196 -57.2348 -52.0616 0.8296 160.5302 -64.987 174.236 57.5965 156.4321 -82.6342 37.469 -85.1143 35.8193 155.9225 33.633 154.5667 -85.3302 178.0638 -63.3434 58.6577 54.244 172.8368 -65.1622 -60.778 57.8148 179.8159 -60.2735 179.6624 59.5656 179.6563 59.5923 -60.5045 60.0356 -60.0285 179.8748 70.7104 -169.8677 -50.149 -171.2672 -51.8453 67.8734 -51.8914 67.5305 -172.7508 57.1155 -63.3117 177.0349 -61.2733 178.2995 58.6462 179.807 59.3798 -60.2736 133.367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;11;20;21;27;28;29;39;1;4;9;24;15;19;40;41;3;6;8;12;13;14;16;17;18;22;23;25;26;30;31;32;33;34;35;36;37;38;42;43/rA:43nN0C0H0N0C0H0C0H0N0C0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6527,-2.1441,-1.4798;.703,-1.2192,-1.636;.6646,-.5564,-2.4919;-.2087,-1.1562,-.6454;.1954,-2.1387,.2229;-.3447,-2.3399,1.1377;1.3246,-2.7337,-.2872;1.9124,-3.5419,.1258;-2.9341,-.5311,-.3725;-3.2413,.8717,-.6921;-4.7152,1.1457,-.5372;-2.9148,1.0751,-1.7127;-2.6576,1.497,-.0185;-5.2886,.4824,-1.1975;-4.9257,2.505,-.8658;-5.029,.932,.4923;-5.8616,2.6963,-.7448;-.1051,.5486,.2446;.1839,1.3983,.642;1.4725,1.6639,.1319;2.4322,.6331,.6931;1.7395,2.6727,.45;1.4746,1.651,-.9635;3.8645,.7407,.222;2.4659,.7039,1.7797;2.105,-.3725,.425;4.6282,-.3805,.8463;3.9523,.6051,-1.2635;4.4674,2.0366,.6482;4.5572,-.2909,1.9265;5.665,-.313,.5297;4.1932,-1.3205,.517;3.4896,1.4672,-1.7325;5.0022,.5601,-1.5382;3.4407,-.3104,-1.5545;4.3731,2.1271,1.7266;3.9513,2.8536,.1545;5.5149,2.0387,.3613;-3.1077,-.9446,1.1614;-2.7315,-.0707,1.9271;-3.5547,-2.0778,1.2719;-1.9157,-.7303,-.5855;-.9923,-.5405,-.5629; 0.000000 1.334839 0.000000 2.126361 1.083212 0.000000 2.266465 1.347723 2.128846 0.000000 2.241134 2.135075 3.177098 1.372086 0.000000 3.298363 3.169704 4.168177 2.144565 1.081265 0.000000 1.370283 2.121226 3.168160 2.228891 1.374474 2.229783 0.000000 2.144586 3.156198 4.162034 3.284102 2.219507 2.750125 1.081280 0.000000 4.986590 3.911273 4.176504 2.809438 3.568288 3.501014 4.795324 5.727234 0.000000 5.802347 4.562965 4.531623 3.648517 4.659558 4.696077 5.831913 6.834470 1.471225 0.000000 7.229240 6.013104 5.971708 5.061578 5.956509 5.835766 7.182786 8.144857 2.451832 1.507120 0.000000 5.592828 4.284659 4.010192 3.666193 4.873276 5.137347 5.874704 6.928112 2.091968 1.090668 2.151334 0.000000 5.828466 4.613780 4.622875 3.664594 4.627769 4.626859 5.816241 6.804081 2.077223 1.088767 2.150881 1.764731 0.000000 7.426958 6.243962 6.180278 5.366144 6.241993 6.153083 7.409917 8.354659 2.692896 2.144372 1.097666 2.500312 3.056430 0.000000 8.078754 6.793003 6.577868 5.975206 6.998240 6.962208 8.175901 9.181914 3.664399 2.352609 1.414152 2.608716 2.622669 2.081498 0.000000 7.615530 6.481729 6.598349 5.374969 6.066019 5.750154 7.376538 8.266361 2.697641 2.145245 1.097224 3.058106 2.490742 1.767749 2.080702 0.000000 8.968459 7.695344 7.498232 6.841517 7.810303 7.703403 9.018610 10.005344 4.373188 3.193314 1.939409 3.499732 3.497346 2.331179 0.962837 2.310031 0.000000 3.648824 2.704517 3.049881 1.925859 2.704153 3.032906 3.619438 4.562509 3.090197 3.289007 4.713875 3.464449 2.735614 5.380741 5.319618 4.944971 6.223180 0.000000 4.382667 3.508489 3.724645 2.887338 3.561787 3.807823 4.386105 5.259235 3.804403 3.713401 5.045357 3.905247 2.918901 5.845598 5.441165 5.235857 6.336856 0.981575 0.000000 4.138945 3.468350 3.530814 3.373907 4.012358 4.510472 4.419984 5.224333 4.948758 4.850448 6.245325 4.795610 4.136177 6.991134 6.529930 6.552476 7.458092 1.935335 1.411078 0.000000 3.611397 3.441732 3.831872 3.459367 3.592685 4.092435 3.677396 4.245353 5.593510 5.845027 7.270585 5.879911 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4.289418 6.561368 6.704735 6.258635 5.185697 4.358929 4.833934 3.336733 7.339492 6.526476 6.949627 2.046270 3.152227 2.410074 0.000000 3.202198 2.129698 2.534034 1.033345 2.148341 2.554172 3.182005 4.211881 2.811394 4.169423 4.635942 4.658868 4.841003 4.345132 6.031346 4.574449 6.504680 2.660482 3.345454 3.404171 3.959905 4.341804 2.728755 4.337543 4.996390 3.631627 5.405755 3.465001 5.250041 6.168814 5.948854 5.156017 3.008697 4.307965 2.973961 6.023451 4.878755 5.823421 2.575716 3.692686 1.758817 2.415343 0.000000 C11H24N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;11;20;21;27;28;29;39;1;4;9;24;15;19;40;41;3;6;8;12;13;14;16;17;18;22;23;25;26;30;31;32;33;34;35;36;37;38;42;43/rA:43nN0C0H0N0C0H0C0H0N0C0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2829,2.5944,.9202;-2.8187,2.0379,-.1819;-3.4147,1.6252,-.9814;-1.4704,2.0328,-.2195;-1.0342,2.6184,.9358;.0137,2.7346,1.1566;-2.1639,2.96,1.6253;-2.235,3.4508,2.5833;1.9195,1.3657,-1.0302;3.2476,1.2416,-.4894;3.261,.642,.9003;3.7089,2.2303,-.4601;3.8564,.6239,-1.1531;2.6393,1.2475,1.5736;4.608,.6038,1.3438;2.8267,-.3654,.8731;4.6263,.1862,2.2109;-1.1351,-.6086,-2.4119;-1.886,-1.2504,-2.3854;-2.043,-1.5997,-1.0292;-.8041,-2.3406,-.556;-2.9316,-2.2281,-.954;-2.2263,-.7133,-.411;-.5582,-2.2946,.9352;-.844,-3.3957,-.8232;.0837,-1.9015,-1.0146;.6617,-3.1073,1.2173;-.3118,-.8916,1.3917;-1.7157,-2.8689,1.6786;.4835,-4.1283,.8923;.8581,-3.081,2.2854;1.4969,-2.6804,.6686;-1.2343,-.3234,1.3383;.0351,-.9235,2.4209;.4474,-.4464,.7528;-1.8822,-3.885,1.3324;-2.5955,-2.2589,1.4962;-1.4815,-2.8673,2.7394;1.2503,.345,-1.6699;1.827,-.7561,-1.8187;.0646,.6216,-2.0644;1.4455,2.2481,-.9435;-.881,1.599,-.949; 0.3333083 0.2718498 0.2154998 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= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 820 820 820 820 820 MxSgAt= 43 MxSgA2= 43. 1 -1.14876691e+01 -3.34248412e+00 -1.84155603e+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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 1 7 6 1 6 1 7 6 6 1 1 1 8 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 1 1 -0.023683547 0.017807252 0.001721019 0.021199977 0.006591444 -0.033745743 -0.001653137 -0.000454803 0.002354430 0.070395567 -0.042268860 -0.005461440 -0.003832779 -0.015677912 0.025670867 0.000109923 0.001236502 -0.001915596 -0.013717121 0.008596021 0.002913181 -0.002900675 0.001623162 0.001100940 0.003937296 -0.014573739 -0.002091086 0.011407440 -0.016528382 0.012881329 0.004915971 -0.003364708 -0.001466074 -0.000927952 0.001208238 -0.001282021 -0.002152129 0.012974987 0.000751051 0.000051625 0.000066942 0.000219460 -0.003018605 0.003645594 -0.000020479 -0.000211810 0.000079345 0.000247648 0.000133581 0.000424448 -0.000162569 0.009789093 0.020418831 0.013066212 -0.004334290 -0.008109009 -0.003405820 0.003314501 0.000773285 -0.001618643 0.000778151 0.000808257 0.000500296 -0.000815854 -0.000491047 0.000117950 -0.000244582 0.000285671 0.000214873 -0.000569598 -0.000330812 -0.000279681 -0.000255129 -0.000341114 -0.000144314 0.001143434 0.000464283 0.001009715 0.000021109 -0.000305268 0.000261987 -0.000271888 -0.000126587 -0.000106463 -0.000057225 0.000440259 0.000258867 0.000007558 0.000013573 0.000000151 -0.000102646 0.000039596 -0.000032201 0.000073086 -0.000000516 0.000013684 0.000036597 -0.000023673 -0.000056310 -0.000142162 -0.000106493 -0.000021923 0.000595855 0.000480781 -0.000131806 0.000000488 -0.000039251 -0.000012756 0.000030331 0.000009555 -0.000007121 -0.000093611 -0.000133969 -0.000027954 0.009368942 0.016230428 -0.054521822 0.000291130 0.007048132 0.027271022 -0.004020769 -0.011348766 0.013753509 -0.112461215 -0.001493790 0.003088149 0.037865070 0.014452116 -0.000904518 0.112461215 0.015525713 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.792425131294 -953.792426226178 -0.000001094885 -953.792426220941 0.000000005238 -953.792426231505 -0.000000010564 -953.792426232516 -0.000000001011 -953.792426232555 -0.000000000039 -953.792426233 6 9.498775067596e+02 -5.478781117336e+03 1.949708762995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT431994S 2025-06-10T22:54:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H N C C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H H -0.653160 0.302262 0.153747 -0.356765 0.001026 0.147740 0.072076 0.122318 -0.544636 0.104533 0.169806 0.051970 0.025588 0.027096 -0.634545 0.039851 0.369578 0.299958 -0.591725 0.132910 -0.109958 0.085498 0.101382 0.146611 0.122661 0.086467 -0.138147 -0.200096 -0.164840 0.128991 0.124098 0.126889 0.135899 0.129158 0.136695 0.130281 0.131749 0.126227 0.726655 -0.719263 -0.735225 0.173507 0.215135 -0.00000 -18.96369 -18.95282 -18.91203 -18.90447 -14.30543 -14.20689 -14.16932 -14.15136 -10.15000 -10.09595 -10.09303 -10.09229 -10.09198 -10.09083 -10.08719 -10.08552 -10.06860 -10.06309 -10.05161 -1.01082 -0.99343 -0.98945 -0.97975 -0.96899 -0.91793 -0.86208 -0.82689 -0.72887 -0.70829 -0.70693 -0.69640 -0.69516 -0.62777 -0.58105 -0.57277 -0.56082 -0.54416 -0.52249 -0.51148 -0.49393 -0.48756 -0.48446 -0.48080 -0.45757 -0.43783 -0.42342 -0.41638 -0.40972 -0.40639 -0.40132 -0.39559 -0.38766 -0.38687 -0.38591 -0.37470 -0.37049 -0.36435 -0.36349 -0.36304 -0.36111 -0.35898 -0.35368 -0.33986 -0.32340 -0.30845 -0.30082 -0.25724 -0.24708 -0.24048 -0.23897 -0.23572 -0.23154 -0.21080 -0.20763 -0.20579 0.00392 0.02509 0.03074 0.04308 0.05136 0.05382 0.05850 0.06528 0.06966 0.07353 0.07921 0.08226 0.08583 0.09272 0.10212 0.10385 0.10799 0.11232 0.11849 0.12653 0.13026 0.13447 0.13622 0.14022 0.14376 0.14524 0.15283 0.16365 0.16485 0.16677 0.17501 0.18375 0.18612 0.19142 0.19495 0.20175 0.20851 0.21687 0.21846 0.22237 0.23119 0.23482 0.24112 0.24737 0.24986 0.25706 0.26597 0.26877 0.27285 0.27545 0.27996 0.28847 0.29157 0.29416 0.29669 0.30454 0.31305 0.31412 0.32144 0.32699 0.32933 0.33683 0.34143 0.34641 0.35363 0.36243 0.36505 0.36710 0.36980 0.37341 0.37595 0.38218 0.38865 0.39031 0.39653 0.39826 0.39882 0.40334 0.41392 0.41895 0.41956 0.42404 0.42987 0.43094 0.43457 0.43805 0.44317 0.44676 0.45056 0.45728 0.46172 0.46507 0.47050 0.47432 0.47763 0.47813 0.48372 0.48967 0.49683 0.50206 0.50907 0.51852 0.51994 0.52442 0.54164 0.54917 0.55461 0.55646 0.56098 0.56840 0.56997 0.57604 0.58584 0.58884 0.60063 0.60821 0.61437 0.61908 0.62508 0.63211 0.63410 0.63811 0.64449 0.65780 0.66649 0.67207 0.67931 0.68959 0.69453 0.69635 0.71055 0.71652 0.72208 0.73202 0.73576 0.74469 0.75184 0.75482 0.76397 0.77621 0.78465 0.79375 0.79988 0.81110 0.81195 0.82210 0.82618 0.84024 0.84663 0.86291 0.87062 0.87505 0.88484 0.89132 0.90351 0.91377 0.91485 0.93055 0.93847 0.94868 0.95527 0.95952 0.96512 0.96912 0.97987 0.98554 0.99493 1.00672 1.00917 1.01738 1.03390 1.04532 1.05210 1.06108 1.06735 1.07486 1.07883 1.09424 1.11077 1.12307 1.12984 1.13773 1.14057 1.15684 1.16715 1.18154 1.18598 1.18986 1.19613 1.20770 1.22921 1.24010 1.24226 1.25097 1.27298 1.27711 1.29031 1.30676 1.32128 1.33034 1.35182 1.37853 1.38245 1.39326 1.39816 1.40279 1.42234 1.42846 1.43474 1.44335 1.44396 1.45652 1.46410 1.47627 1.48264 1.49221 1.50103 1.50446 1.51317 1.51464 1.52225 1.52921 1.53454 1.54133 1.54385 1.54847 1.55777 1.56298 1.56646 1.57456 1.57574 1.57808 1.58529 1.59026 1.59399 1.60132 1.60968 1.61570 1.62168 1.63107 1.64667 1.65273 1.66009 1.67178 1.68227 1.68721 1.69993 1.70702 1.71573 1.72926 1.73609 1.74885 1.75933 1.76909 1.77262 1.78309 1.79222 1.79446 1.79927 1.81683 1.82052 1.82811 1.84310 1.84658 1.86197 1.87479 1.87944 1.89537 1.89987 1.90750 1.91627 1.91815 1.92975 1.94007 1.94721 1.95373 1.96309 1.96777 1.97923 1.98375 1.99165 1.99781 2.01491 2.03005 2.04032 2.04425 2.05239 2.07315 2.09529 2.09664 2.11245 2.12396 2.12557 2.13876 2.15676 2.16473 2.17585 2.18198 2.19649 2.21105 2.21608 2.23042 2.23613 2.24325 2.25828 2.26621 2.26813 2.27935 2.28185 2.28502 2.29327 2.29553 2.30919 2.31041 2.32123 2.32497 2.33620 2.34236 2.35153 2.36485 2.38661 2.38958 2.40088 2.40719 2.40910 2.41836 2.42915 2.43978 2.44398 2.44634 2.45036 2.46205 2.47410 2.47930 2.48334 2.49015 2.49536 2.51124 2.52035 2.53243 2.54180 2.54804 2.55752 2.56768 2.57037 2.57839 2.59415 2.59725 2.60840 2.61731 2.62794 2.63894 2.64366 2.65096 2.65630 2.66759 2.67811 2.68282 2.69015 2.69583 2.70393 2.70698 2.72179 2.73164 2.74895 2.75199 2.75826 2.76428 2.77024 2.77984 2.79497 2.80879 2.82017 2.82695 2.84171 2.84855 2.85076 2.86424 2.87679 2.88005 2.88246 2.89823 2.90454 2.91050 2.91553 2.92115 2.92859 2.94121 2.94448 2.94962 2.95928 2.96224 2.97007 2.97860 2.98461 3.00349 3.02122 3.02477 3.04265 3.04711 3.05942 3.06289 3.07718 3.08821 3.09295 3.10514 3.10972 3.11514 3.12811 3.14117 3.14266 3.15230 3.15974 3.16309 3.16993 3.17535 3.17871 3.19811 3.20266 3.21192 3.21721 3.22685 3.23043 3.24240 3.25174 3.26207 3.27930 3.29363 3.30216 3.31168 3.32693 3.33670 3.34647 3.35113 3.36604 3.36894 3.37531 3.38624 3.38943 3.39167 3.39818 3.40529 3.41367 3.42018 3.42451 3.43304 3.44081 3.45496 3.46179 3.47526 3.47811 3.48331 3.48904 3.49266 3.50400 3.51141 3.51814 3.52405 3.53023 3.53905 3.54303 3.54813 3.55480 3.56879 3.56974 3.57392 3.58564 3.59353 3.60312 3.61094 3.62566 3.62949 3.64092 3.65588 3.67397 3.68372 3.68902 3.70402 3.71307 3.72317 3.73266 3.74611 3.74968 3.79478 3.80519 3.81130 3.83105 3.84528 3.85982 3.86914 3.88832 3.89187 3.90361 3.92065 3.93653 3.95337 3.96733 3.97381 3.98921 3.99953 4.02489 4.03568 4.04795 4.05963 4.09492 4.10038 4.12589 4.14469 4.16556 4.18388 4.19966 4.20275 4.23086 4.24901 4.25312 4.26003 4.26975 4.28437 4.31414 4.33496 4.34337 4.35619 4.35886 4.37114 4.38464 4.39560 4.40445 4.45192 4.46685 4.49477 4.50694 4.51276 4.52843 4.54625 4.59802 4.62018 4.62386 4.63719 4.64418 4.69867 4.72736 4.74000 4.77154 4.80795 4.85727 4.86705 4.88826 4.89819 4.92914 4.94121 4.94946 5.03199 5.06593 5.15245 5.17730 5.18466 5.19321 5.21741 5.25205 5.27531 5.28996 5.29329 5.30880 5.31970 5.32111 5.33404 5.33956 5.34177 5.34841 5.36396 5.37445 5.38821 5.39473 5.41064 5.41377 5.42173 5.42881 5.43651 5.43910 5.46597 5.49581 5.50685 5.51157 5.52481 5.54276 5.54910 5.56509 5.58845 5.60018 5.60157 5.61843 5.64923 5.67743 5.69556 5.76228 5.76975 5.79029 5.79597 5.81306 5.84853 5.86124 5.86887 5.90471 5.93784 5.95098 5.95752 6.04561 6.07870 6.10422 6.11728 6.17286 6.18402 6.23950 6.28170 6.31152 6.40439 6.42901 6.51280 6.57810 6.59127 6.60704 6.64072 6.73392 6.79179 6.83290 6.86953 6.87353 6.95684 7.01963 7.07066 7.07991 7.12419 7.16538 7.18719 7.30894 7.31966 7.35410 7.47499 7.54965 22.50602 22.52432 22.53634 22.57585 22.59310 22.65565 22.67823 22.71400 22.95033 22.96612 23.73604 32.39213 32.54448 32.64949 32.73117 44.01375 44.11099 44.13789 44.24362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H N C C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H H -0.710067 0.337626 0.141543 -0.401427 -0.056237 0.154628 0.063340 0.109361 -0.514701 0.158842 0.188980 0.055259 0.045711 0.029128 -0.640045 0.026102 0.370044 0.383385 -0.666328 0.133091 -0.087476 0.072676 0.056369 0.156217 0.108286 0.135001 -0.142969 -0.225676 -0.158622 0.127766 0.124999 0.123837 0.150116 0.147332 0.055992 0.129589 0.131353 0.124265 0.846582 -0.776603 -0.843131 0.235970 0.299892 -0.00000 6.46519009e-02 -3.77534158e+00 5.32597130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1643 -9.5960 13.5373 16.5942 -148.4408 -95.9672 -125.4609 21.5662 10.3254 -23.1790 -25.1512 27.3225 -2.1713 21.5662 10.3254 -23.1790 11.6984 -133.2817 92.4886 34.1233 -83.6834 18.5016 31.0870 -8.2048 33.2719 15.2492 -4203.9600 -2504.2702 -1431.7376 201.1115 195.1855 249.2426 -130.3847 66.6806 -92.8511 -1169.2015 -789.3036 -650.2084 -169.1068 14.0559 2.6002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.7924262 7.88E-9 1.638E-5 6.2499386,-12.9775542,6.7276156,17.4141234,23.4410464,-4.043215 C01 [X(C11H24N4O4)] 3.3607113 -1.7245142 5.3249436 -0.000003281 -0.000005409 0.000021362 -0.000013459 0.000016097 -0.000001385 0.000005401 -0.000004041 0.000001113 0.000018299 -0.000072814 -0.000005952 0.000001784 -0.000010195 0.000002087 0.000006795 -0.000004240 0.000007529 -0.000015827 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-0.000000264 0.000006429 -0.000000011 0.000006340 -0.000008311 0.000010430 -0.000008393 -0.000006454 0.000016103 0.000009512 -0.000006199 -0.000008580 -0.000015710 0.000003309 0.000005492 0.000011395 0.000000738 -0.000028941 -0.000046814 -0.000005773 0.000001950 -0.000003861 -0.000011678 0.000022397 0.000035597 -0.000023429 0.000021478 0.000057532 0.000004568 0.000024288 -0.000013834 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;11;20;21;27;28;29;39;1;4;9;24;15;19;40;41;3;6;8;12;13;14;16;17;18;22;23;25;26;30;31;32;33;34;35;36;37;38;42;43/rA:43nN0C0H0N0C0H0C0H0N0C0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.068,-2.4168,-3.2953;1.6349,-1.1712,-3.3206;2.091,-.3539,-3.8581;.5194,-1.006,-2.5807;.2146,-2.2221,-2.0365;-.6377,-2.3621,-1.3928;1.1778,-3.0801,-2.4886;1.2779,-4.1345,-2.2839;-2.176,.3733,-.7296;-3.0466,.1654,.3976;-2.3554,-.5275,1.5523;-3.9005,-.4337,.0764;-3.4396,1.1258,.7381;-1.9433,-1.4889,1.2173;-3.3123,-.7124,2.5833;-1.5141,.0845,1.9011;-2.8679,-1.1164,3.3355;.8913,2.3793,-2.0351;1.8296,2.6886,-2.0547;2.5284,1.8473,-1.166;2.0129,2.0708,.2454;3.5875,2.097,-1.2436;2.4271,.7949,-1.4552;2.2272,.9165,1.1981;2.4832,2.9367,.7093;.9342,2.2358,.2204;1.7062,1.3306,2.5343;1.4728,-.2939,.7472;3.6772,.5904,1.3141;2.2564,2.206,2.8672;1.8463,.51,3.2322;.6502,1.5675,2.4361;1.9365,-.7013,-.1449;1.5063,-1.0331,1.5429;.4437,-.0065,.5443;4.2092,1.4802,1.6387;4.0475,.2605,.348;3.7962,-.2053,2.044;-1.3154,1.4426,-.8507;-1.294,2.307,.0545;-.5933,1.4557,-1.9073;-2.193,-.2955,-1.4801;.0331,-.1124,-2.3993; Gaussian 16 GINC-C0042 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;11;20;21;27;28;29;39;1;4;9;24;15;19;40;41;3;6;8;12;13;14;16;17;18;22;23;25;26;30;31;32;33;34;35;36;37;38;42;43/rA:43nN0C0H0N0C0H0C0H0N0C0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.068,-2.4168,-3.2953;1.6349,-1.1712,-3.3206;2.091,-.3539,-3.8581;.5194,-1.006,-2.5807;.2146,-2.2221,-2.0365;-.6377,-2.3621,-1.3928;1.1778,-3.0801,-2.4886;1.2779,-4.1345,-2.2839;-2.176,.3733,-.7296;-3.0466,.1654,.3976;-2.3554,-.5275,1.5523;-3.9005,-.4337,.0764;-3.4396,1.1258,.7381;-1.9433,-1.4889,1.2173;-3.3123,-.7125,2.5833;-1.5141,.0845,1.9011;-2.8679,-1.1164,3.3355;.8913,2.3793,-2.0351;1.8296,2.6886,-2.0547;2.5284,1.8473,-1.166;2.0129,2.0708,.2454;3.5875,2.097,-1.2436;2.4271,.7949,-1.4552;2.2272,.9165,1.1981;2.4832,2.9367,.7093;.9342,2.2358,.2204;1.7062,1.3306,2.5343;1.4728,-.2939,.7472;3.6772,.5904,1.3141;2.2564,2.206,2.8672;1.8463,.51,3.2322;.6502,1.5675,2.4361;1.9365,-.7013,-.1449;1.5063,-1.0331,1.5429;.4437,-.0065,.5443;4.2092,1.4802,1.6387;4.0475,.2605,.348;3.7962,-.2053,2.044;-1.3154,1.4426,-.8507;-1.294,2.307,.0545;-.5933,1.4557,-1.9073;-2.193,-.2955,-1.4801;.0331,-.1124,-2.3993; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 14 12 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 2 0 1 2 0 1 0 1 2 0 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 4 4 5 5 7 9 9 9 10 10 10 11 11 11 15 18 18 19 20 20 20 21 21 21 24 24 24 27 27 27 28 28 28 29 29 29 39 39 42 2 7 3 4 5 43 6 7 8 10 39 42 11 12 13 14 15 16 17 19 43 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 43 1.319 1.3722 1.0793 1.3488 1.3668 1.0333 1.0771 1.3668 1.0788 1.4393 1.378 1.0054 1.5136 1.0914 1.0921 1.0984 1.4187 1.0973 0.9625 0.9881 2.6605 1.4092 1.5191 1.0909 1.0961 1.512 1.0891 1.0915 1.4928 1.4958 1.4907 1.0862 1.0863 1.0867 1.0848 1.0865 1.0876 1.0863 1.086 1.0863 1.2519 1.2798 2.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 39 9 9 9 11 11 12 10 10 10 14 14 15 11 19 18 19 19 19 21 21 22 20 20 20 24 24 25 21 21 21 27 27 28 24 24 24 30 30 31 24 24 24 33 33 34 24 24 24 36 36 37 9 9 40 9 4 4 18 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 18 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 39 39 39 42 43 43 43 7 3 4 4 5 43 43 6 7 7 5 8 8 39 42 42 11 12 13 12 13 13 14 15 16 15 16 16 17 43 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 41 43 18 42 42 104.7544 125.868 112.132 122.0 107.0887 126.26 126.483 122.0045 105.6438 132.3517 110.3803 121.5827 128.0362 123.9673 118.573 117.4594 112.7896 108.7847 109.558 109.3019 109.2081 107.0329 109.8393 107.8228 109.715 111.1369 107.3 111.0297 108.1335 126.6368 105.7522 109.2584 107.4536 111.1585 111.2167 110.7976 106.896 115.1496 111.4794 109.6494 106.1041 105.6589 108.4464 107.6204 110.8766 110.7254 108.5608 109.3023 109.6937 108.7305 108.6858 108.5902 110.2764 110.1365 110.3716 109.6468 108.3127 108.641 109.4855 110.5033 110.2132 108.6877 109.2024 108.6044 110.3447 110.2169 109.7476 118.8785 115.6558 125.4656 102.5973 133.0059 115.7842 108.4346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 2 2 1 1 3 3 2 2 43 43 2 2 5 5 4 4 6 6 39 39 39 42 42 42 10 10 42 42 10 39 9 9 9 12 12 12 13 13 13 10 14 16 43 19 19 18 18 18 19 19 19 22 22 22 23 23 23 20 20 20 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 29 29 29 21 21 21 27 27 27 28 28 28 9 9 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 42 42 2 2 7 7 4 4 4 4 5 5 5 5 43 43 43 43 7 7 7 7 10 10 10 10 10 10 39 39 39 39 42 42 11 11 11 11 11 11 11 11 11 15 15 15 19 43 43 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 43 43 3 4 5 8 5 43 5 43 6 7 6 7 18 42 18 42 1 8 1 8 11 12 13 11 12 13 40 41 40 41 43 43 14 15 16 14 15 16 14 15 16 17 17 17 20 4 42 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 18 179.8451 -0.2016 0.0343 179.7382 0.2925 175.8083 -179.7521 -4.2363 179.689 -0.2513 4.1861 -175.7542 -35.4431 165.9961 139.2237 -19.337 0.137 -179.5427 -179.7945 0.5257 -84.0427 154.5168 37.8258 96.1966 -25.2439 -141.935 -1.3178 178.6019 178.4455 -1.6348 -152.7761 27.4475 -57.1174 -178.3607 60.6001 64.0294 -57.2139 -178.253 -179.1831 59.5735 -61.4656 -177.4492 62.1196 -57.2348 -52.0616 0.8296 160.5302 -64.987 174.236 57.5965 156.4321 -82.6342 37.469 -85.1143 35.8193 155.9225 33.633 154.5667 -85.3302 178.0638 -63.3434 58.6577 54.244 172.8368 -65.1622 -60.778 57.8148 179.8159 -60.2735 179.6624 59.5656 179.6563 59.5923 -60.5045 60.0356 -60.0285 179.8748 70.7104 -169.8677 -50.149 -171.2672 -51.8453 67.8734 -51.8914 67.5305 -172.7508 57.1155 -63.3117 177.0349 -61.2733 178.2995 58.6462 179.807 59.3798 -60.2736 133.367 -30.2681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00170 0.00174 0.00221 0.00246 0.00297 0.00358 0.00374 0.00389 0.00418 0.00458 0.00500 0.00573 0.00625 0.00776 0.01014 0.01160 0.01930 0.01994 0.02563 0.02623 0.03092 0.03730 0.04094 0.04280 0.04521 0.04533 0.04573 0.04604 0.04615 0.04639 0.04655 0.04764 0.04840 0.04872 0.05126 0.05280 0.05468 0.05584 0.06277 0.06325 0.06764 0.07770 0.08163 0.08864 0.09431 0.09931 0.10118 0.10286 0.10608 0.11195 0.11594 0.11726 0.12313 0.12506 0.13067 0.13268 0.13655 0.14231 0.14426 0.14936 0.15102 0.15667 0.16531 0.16888 0.17304 0.17612 0.18032 0.18240 0.19260 0.19616 0.21091 0.22394 0.22807 0.24301 0.24451 0.24799 0.26220 0.27710 0.28956 0.29340 0.29603 0.30016 0.31744 0.32041 0.32279 0.32441 0.33430 0.33770 0.33879 0.33994 0.34428 0.34609 0.34902 0.35082 0.35302 0.35365 0.35382 0.35414 0.35461 0.35483 0.35534 0.35591 0.36338 0.36821 0.36888 0.37238 0.37438 0.37951 0.39906 0.40771 0.42449 0.44190 0.44887 0.46122 0.46982 0.50256 0.52322 0.56809 0.58071 0.72940 0.81519 1.15572 Angle between quadratic step and forces= 85.44 degrees. 1 2 3 0.01549947 0.00013128 0.00000001 0.00008078 0.00003991 0.00003991 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.49261 2.59316 2.03960 2.54879 2.58282 1.95274 2.03549 2.58295 2.03860 2.71993 2.60395 1.89991 2.86029 2.06246 2.06378 2.07563 2.68097 2.07362 1.81895 1.86728 5.02758 2.66305 2.87071 2.06154 2.07135 2.85724 2.05810 2.06266 2.82098 2.82669 2.81706 2.05259 2.05290 2.05349 2.04990 2.05328 2.05525 2.05289 2.05222 2.05280 2.36575 2.41848 4.56434 1.82831 2.19681 1.95707 2.12930 1.86905 2.20365 2.20754 2.12938 1.84383 2.30997 1.92650 2.12202 2.23465 2.16364 2.06949 2.05005 1.96855 1.89865 1.91215 1.90768 1.90604 1.86808 1.91706 1.88186 1.91489 1.93971 1.87274 1.93783 1.88729 2.21023 1.84572 1.90692 1.87542 1.94008 1.94110 1.93378 1.86569 2.00974 1.94568 1.91374 1.85187 1.84409 1.89275 1.87833 1.93516 1.93252 1.89474 1.90769 1.91452 1.89770 1.89693 1.89526 1.92469 1.92225 1.92635 1.91370 1.89041 1.89614 1.91088 1.92865 1.92358 1.89696 1.90594 1.89551 1.92588 1.92365 1.91546 2.07482 2.01857 2.18979 1.79066 2.32139 2.02082 1.89254 3.13889 -0.00352 0.00060 3.13702 0.00511 3.06843 -3.13727 -0.07394 3.13617 -0.00439 0.07306 -3.06749 -0.61860 2.89718 2.42991 -0.33749 0.00239 -3.13361 -3.13801 0.00918 -1.46682 2.69683 0.66018 1.67895 -0.44059 -2.47723 -0.02300 3.11719 3.11446 -0.02853 -2.66645 0.47905 -0.99689 -3.11298 1.05767 1.11752 -0.99857 -3.11110 -3.12734 1.03975 -1.07278 -3.09707 1.08419 -0.99893 -0.90865 0.01448 2.80178 -1.13424 3.04099 1.00525 2.73026 -1.44224 0.65396 -1.48552 0.62517 2.72136 0.58701 2.69770 -1.48929 3.10780 -1.10555 1.02377 0.94674 3.01657 -1.13729 -1.06078 1.00906 3.13838 -1.05197 3.13570 1.03962 3.13559 1.04008 -1.05600 1.04782 -1.04769 3.13941 1.23413 -2.96475 -0.87527 -2.98918 -0.90487 1.18461 -0.90568 1.17863 -3.01507 0.99685 -1.10500 3.08984 -1.06942 3.11191 1.02357 3.13822 1.03637 -1.05197 2.32769 -0.52828 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00005 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00007 0.00007 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00005 -0.00009 -0.00007 0.00004 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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1.17604 -3.01780 0.99654 -1.10543 3.08949 -1.07001 3.11121 1.02294 3.13770 1.03574 -1.05253 2.31778 -0.54118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.051812 0.015480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175945e-06 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1625.3989979316 43 43 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. 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5.211851 5.247511 3.831791 3.958414 4.451959 2.672140 6.059673 5.620916 6.101049 0.000000 6.696169 5.662809 5.817778 4.605240 5.211623 4.932131 6.449617 7.319541 2.265449 2.788571 3.377021 3.782316 2.542875 4.022753 4.425525 2.897885 4.996151 3.024437 3.788295 4.038729 3.320767 5.055511 4.290934 3.954739 3.884891 2.235466 4.012894 3.860021 5.407922 4.530584 4.815417 3.162055 4.418764 4.605736 2.934598 5.786002 5.727609 6.014905 1.251901 0.000000 4.899549 3.723279 3.779609 2.784114 3.767724 3.852549 4.903852 5.907075 2.250275 3.605029 4.359664 4.294455 3.899757 4.500680 5.679685 4.151108 6.267054 1.753150 2.722534 3.232311 3.435799 4.281465 3.124725 4.229599 4.301731 2.732884 5.003093 3.791611 5.418774 5.610645 5.767177 4.519304 3.762789 4.744035 3.037056 5.969797 5.296381 6.135050 1.279807 2.250420 0.000000 5.094227 4.336714 4.900081 3.012145 3.133338 2.587917 4.486977 5.237474 1.005392 2.113454 3.045527 2.314552 2.914473 2.960118 4.235233 3.469522 4.931394 4.120209 5.041497 5.194432 5.125097 6.260555 4.747133 5.308480 6.091626 4.367892 5.827800 4.289418 6.561368 6.704735 6.258635 5.185697 4.358929 4.833934 3.336733 7.339492 6.526476 6.949627 2.046270 3.152227 2.410074 0.000000 3.202198 2.129698 2.534034 1.033345 2.148341 2.554172 3.182005 4.211881 2.811394 4.169423 4.635942 4.658868 4.841003 4.345132 6.031346 4.574449 6.504680 2.660482 3.345454 3.404171 3.959905 4.341804 2.728755 4.337543 4.996390 3.631627 5.405755 3.465001 5.250041 6.168814 5.948854 5.156017 3.008697 4.307965 2.973961 6.023451 4.878755 5.823421 2.575716 3.692686 1.758817 2.415343 0.000000 C11H24N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;11;20;21;27;28;29;39;1;4;9;24;15;19;40;41;3;6;8;12;13;14;16;17;18;22;23;25;26;30;31;32;33;34;35;36;37;38;42;43/rA:43nN0C0H0N0C0H0C0H0N0C0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2829,2.5944,.9202;-2.8187,2.0379,-.1819;-3.4147,1.6252,-.9814;-1.4704,2.0328,-.2195;-1.0342,2.6184,.9358;.0137,2.7346,1.1566;-2.1639,2.96,1.6253;-2.235,3.4508,2.5833;1.9195,1.3657,-1.0302;3.2476,1.2416,-.4894;3.261,.642,.9003;3.7089,2.2303,-.4601;3.8564,.6239,-1.1531;2.6393,1.2475,1.5736;4.608,.6038,1.3438;2.8267,-.3654,.8731;4.6263,.1862,2.2109;-1.1351,-.6086,-2.4119;-1.886,-1.2504,-2.3854;-2.043,-1.5997,-1.0292;-.8041,-2.3406,-.556;-2.9316,-2.2281,-.954;-2.2263,-.7133,-.411;-.5582,-2.2946,.9352;-.844,-3.3957,-.8232;.0837,-1.9015,-1.0146;.6617,-3.1073,1.2173;-.3118,-.8916,1.3917;-1.7157,-2.8689,1.6786;.4835,-4.1283,.8923;.8581,-3.081,2.2854;1.4969,-2.6804,.6686;-1.2343,-.3234,1.3383;.0351,-.9235,2.4209;.4474,-.4464,.7528;-1.8822,-3.885,1.3324;-2.5955,-2.2589,1.4962;-1.4815,-2.8673,2.7394;1.2503,.345,-1.6699;1.827,-.7561,-1.8187;.0646,.6216,-2.0644;1.4455,2.2481,-.9435;-.881,1.599,-.949; 0.3333083 0.2718498 0.2154998 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 820 820 820 820 820 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.792426232600 -953.792426233 1 9.498775292990e+02 -5.478781126358e+03 1.949708749477e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 13032 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.80D+02 4.87D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 4.56D+01 1.59D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 5.79D-01 7.34D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 5.10D-03 5.21D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 2.82D-05 3.36D-04. 126 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 8.98D-08 1.58D-05. 50 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 2.18D-10 6.14D-07. 5 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 4.04D-13 3.72D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 2.79D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 829 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.697 1.131 227.928 9.425 17.019 237.058 302.680 -0.623 256.149 7.399 25.993 272.304 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT50687.300S 2025-06-10T23:25:56.000 -18.96369 -18.95282 -18.91203 -18.90447 -14.30543 -14.20689 -14.16932 -14.15136 -10.15000 -10.09595 -10.09303 -10.09229 -10.09198 -10.09083 -10.08719 -10.08552 -10.06860 -10.06309 -10.05161 -1.01082 -0.99343 -0.98945 -0.97975 -0.96899 -0.91793 -0.86208 -0.82689 -0.72887 -0.70829 -0.70693 -0.69640 -0.69516 -0.62777 -0.58105 -0.57277 -0.56082 -0.54416 -0.52249 -0.51148 -0.49393 -0.48756 -0.48446 -0.48080 -0.45757 -0.43783 -0.42342 -0.41638 -0.40973 -0.40639 -0.40132 -0.39560 -0.38766 -0.38687 -0.38591 -0.37470 -0.37049 -0.36435 -0.36349 -0.36304 -0.36111 -0.35898 -0.35368 -0.33986 -0.32340 -0.30845 -0.30082 -0.25724 -0.24708 -0.24048 -0.23897 -0.23572 -0.23154 -0.21080 -0.20763 -0.20579 0.00392 0.02509 0.03074 0.04308 0.05136 0.05382 0.05850 0.06528 0.06966 0.07353 0.07921 0.08226 0.08583 0.09272 0.10212 0.10385 0.10799 0.11232 0.11849 0.12653 0.13026 0.13447 0.13622 0.14022 0.14376 0.14524 0.15283 0.16365 0.16485 0.16677 0.17501 0.18375 0.18612 0.19142 0.19495 0.20175 0.20851 0.21687 0.21846 0.22237 0.23119 0.23482 0.24112 0.24737 0.24986 0.25706 0.26597 0.26877 0.27285 0.27545 0.27996 0.28847 0.29157 0.29415 0.29669 0.30454 0.31305 0.31412 0.32144 0.32699 0.32933 0.33683 0.34143 0.34641 0.35363 0.36243 0.36505 0.36710 0.36980 0.37341 0.37595 0.38218 0.38865 0.39031 0.39653 0.39826 0.39882 0.40334 0.41392 0.41895 0.41956 0.42404 0.42987 0.43094 0.43457 0.43805 0.44317 0.44676 0.45056 0.45728 0.46172 0.46507 0.47050 0.47432 0.47763 0.47813 0.48372 0.48967 0.49683 0.50206 0.50907 0.51852 0.51994 0.52442 0.54164 0.54917 0.55461 0.55646 0.56098 0.56840 0.56997 0.57604 0.58584 0.58884 0.60063 0.60821 0.61437 0.61908 0.62508 0.63211 0.63410 0.63811 0.64449 0.65780 0.66649 0.67207 0.67931 0.68959 0.69453 0.69635 0.71055 0.71652 0.72208 0.73202 0.73576 0.74469 0.75184 0.75482 0.76397 0.77621 0.78465 0.79375 0.79988 0.81110 0.81195 0.82210 0.82618 0.84024 0.84663 0.86291 0.87062 0.87505 0.88484 0.89132 0.90351 0.91377 0.91485 0.93055 0.93847 0.94868 0.95527 0.95952 0.96512 0.96912 0.97987 0.98554 0.99493 1.00672 1.00917 1.01738 1.03390 1.04532 1.05210 1.06108 1.06735 1.07486 1.07883 1.09424 1.11077 1.12307 1.12984 1.13773 1.14057 1.15684 1.16715 1.18154 1.18598 1.18986 1.19613 1.20770 1.22921 1.24010 1.24226 1.25097 1.27298 1.27711 1.29031 1.30676 1.32128 1.33034 1.35182 1.37853 1.38245 1.39326 1.39816 1.40279 1.42234 1.42846 1.43474 1.44335 1.44396 1.45652 1.46410 1.47627 1.48264 1.49221 1.50103 1.50446 1.51317 1.51464 1.52225 1.52921 1.53454 1.54133 1.54385 1.54847 1.55777 1.56298 1.56646 1.57456 1.57574 1.57808 1.58529 1.59026 1.59399 1.60132 1.60968 1.61570 1.62167 1.63107 1.64667 1.65273 1.66009 1.67178 1.68227 1.68721 1.69993 1.70702 1.71573 1.72926 1.73609 1.74885 1.75933 1.76909 1.77262 1.78309 1.79222 1.79446 1.79927 1.81683 1.82052 1.82811 1.84310 1.84658 1.86197 1.87479 1.87944 1.89537 1.89987 1.90750 1.91627 1.91815 1.92975 1.94007 1.94721 1.95372 1.96309 1.96777 1.97923 1.98375 1.99165 1.99781 2.01491 2.03005 2.04032 2.04425 2.05239 2.07315 2.09529 2.09664 2.11245 2.12396 2.12557 2.13876 2.15676 2.16473 2.17585 2.18198 2.19649 2.21105 2.21608 2.23042 2.23613 2.24325 2.25828 2.26621 2.26813 2.27935 2.28185 2.28501 2.29327 2.29553 2.30919 2.31041 2.32123 2.32497 2.33620 2.34236 2.35153 2.36485 2.38661 2.38958 2.40088 2.40719 2.40910 2.41836 2.42915 2.43978 2.44398 2.44634 2.45036 2.46205 2.47409 2.47930 2.48334 2.49015 2.49536 2.51124 2.52035 2.53243 2.54180 2.54804 2.55752 2.56768 2.57037 2.57839 2.59415 2.59725 2.60840 2.61731 2.62794 2.63894 2.64366 2.65096 2.65630 2.66759 2.67811 2.68282 2.69015 2.69583 2.70393 2.70698 2.72179 2.73164 2.74895 2.75199 2.75826 2.76428 2.77024 2.77984 2.79497 2.80879 2.82017 2.82695 2.84171 2.84855 2.85076 2.86424 2.87679 2.88005 2.88246 2.89823 2.90454 2.91050 2.91553 2.92115 2.92859 2.94121 2.94448 2.94962 2.95928 2.96224 2.97007 2.97860 2.98461 3.00349 3.02122 3.02477 3.04265 3.04711 3.05942 3.06289 3.07718 3.08821 3.09295 3.10514 3.10972 3.11514 3.12811 3.14117 3.14266 3.15230 3.15974 3.16309 3.16993 3.17535 3.17871 3.19811 3.20266 3.21192 3.21721 3.22685 3.23043 3.24240 3.25174 3.26207 3.27930 3.29363 3.30216 3.31168 3.32693 3.33670 3.34647 3.35113 3.36604 3.36894 3.37531 3.38624 3.38943 3.39167 3.39818 3.40529 3.41367 3.42018 3.42451 3.43304 3.44081 3.45496 3.46179 3.47526 3.47811 3.48331 3.48904 3.49266 3.50400 3.51141 3.51814 3.52405 3.53023 3.53905 3.54303 3.54813 3.55480 3.56879 3.56974 3.57392 3.58564 3.59353 3.60312 3.61094 3.62566 3.62949 3.64092 3.65588 3.67397 3.68372 3.68902 3.70402 3.71307 3.72317 3.73266 3.74611 3.74968 3.79478 3.80519 3.81130 3.83105 3.84528 3.85982 3.86914 3.88832 3.89187 3.90361 3.92065 3.93653 3.95337 3.96733 3.97381 3.98921 3.99953 4.02489 4.03568 4.04795 4.05963 4.09492 4.10038 4.12589 4.14469 4.16555 4.18388 4.19966 4.20275 4.23086 4.24901 4.25312 4.26003 4.26975 4.28437 4.31414 4.33496 4.34337 4.35619 4.35886 4.37114 4.38464 4.39560 4.40445 4.45192 4.46685 4.49477 4.50694 4.51276 4.52843 4.54625 4.59802 4.62018 4.62386 4.63719 4.64418 4.69867 4.72736 4.74000 4.77154 4.80795 4.85727 4.86705 4.88826 4.89819 4.92914 4.94121 4.94946 5.03199 5.06593 5.15245 5.17730 5.18466 5.19321 5.21741 5.25205 5.27531 5.28996 5.29329 5.30880 5.31970 5.32111 5.33404 5.33956 5.34177 5.34841 5.36396 5.37445 5.38821 5.39473 5.41064 5.41377 5.42173 5.42881 5.43651 5.43910 5.46597 5.49581 5.50685 5.51157 5.52481 5.54276 5.54910 5.56509 5.58845 5.60018 5.60157 5.61843 5.64923 5.67743 5.69556 5.76228 5.76975 5.79029 5.79597 5.81306 5.84853 5.86124 5.86887 5.90471 5.93784 5.95098 5.95752 6.04561 6.07870 6.10422 6.11728 6.17286 6.18402 6.23950 6.28170 6.31152 6.40439 6.42901 6.51280 6.57810 6.59127 6.60704 6.64072 6.73392 6.79179 6.83289 6.86953 6.87353 6.95684 7.01963 7.07066 7.07991 7.12419 7.16538 7.18719 7.30894 7.31966 7.35410 7.47499 7.54965 22.50602 22.52432 22.53634 22.57585 22.59310 22.65565 22.67823 22.71400 22.95033 22.96612 23.73604 32.39213 32.54448 32.64949 32.73117 44.01375 44.11099 44.13789 44.24362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H N C C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H H -0.710066 0.337624 0.141544 -0.401427 -0.056236 0.154629 0.063339 0.109361 -0.514701 0.158841 0.188979 0.055260 0.045711 0.029128 -0.640046 0.026102 0.370044 0.383385 -0.666328 0.133092 -0.087477 0.072676 0.056369 0.156217 0.108286 0.135002 -0.142969 -0.225678 -0.158622 0.127766 0.124999 0.123837 0.150116 0.147333 0.055993 0.129589 0.131353 0.124265 0.846583 -0.776605 -0.843131 0.235970 0.299893 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 9 10 11 15 19 20 21 24 27 28 29 39 40 41 N C N C C N C C O O C C N C C C C O O -0.710066 0.479168 -0.101535 0.098392 0.172700 -0.278731 0.259812 0.244210 -0.270001 -0.282943 0.262137 0.155811 0.156217 0.233633 0.127764 0.226585 0.846583 -0.776605 -0.843131 -0.00000 6.46512784e-02 -3.77533958e+00 5.32597497e+00 2.62696521e+02 1.13083454e+00 2.27927868e+02 9.42521296e+00 1.70193058e+01 2.37058058e+02 -16.4434 -11.5116 -5.3875 -0.0007 0.0004 0.0009 19.1917 33.3760 36.5659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7839 33.1730 36.4975 37.8420 43.4590 55.3174 62.4419 72.2099 77.6555 83.6678 100.6541 115.7540 120.2034 133.7725 148.7771 171.0133 192.2743 230.6762 255.3877 269.9339 281.6548 301.7366 303.4900 313.5218 348.1576 375.9331 393.6293 410.8055 429.2744 452.3531 473.6933 529.2897 633.6013 638.3749 681.8386 683.6395 747.5509 762.3366 776.3005 806.1862 812.5804 831.7343 832.6259 848.7006 892.8531 911.1374 916.3783 934.5171 954.5158 963.9962 982.2238 1028.1007 1067.8599 1071.3143 1077.6608 1079.6261 1084.1900 1115.4890 1125.8340 1146.1157 1148.1312 1155.5909 1179.8921 1187.3632 1197.9048 1221.1856 1235.5070 1250.4122 1257.9681 1281.2734 1285.8091 1302.3735 1319.9563 1333.5618 1358.2174 1366.5504 1382.7733 1385.2046 1435.6031 1436.8566 1446.9333 1457.5156 1461.2957 1464.0460 1467.8551 1469.3476 1471.0778 1476.5539 1490.1093 1491.3201 1492.4297 1496.4490 1503.4214 1511.7483 1514.1115 1517.8072 1518.2884 1577.3801 1599.4713 2989.6906 3030.0017 3038.8796 3056.6020 3068.0259 3080.4595 3082.5660 3084.5268 3101.5825 3117.8712 3134.0859 3145.7096 3194.0034 3198.0761 3199.7429 3200.7078 3205.0914 3207.1345 3238.7494 3240.9661 3269.5215 3305.2474 3631.4874 3813.0840 4.3562 4.7459 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