Gaussian 16 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 27 27 135 (6D, 7F) 6-31G(d,p) 33 C1[X(C3H6N2O2)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 96.04429999999999 0 1 AuxInfo=1/0/N:5;6;7;3;4;1;2;8;9;10;11;12;13/rA:13nO0O0N0N0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.7438,.0761,.0488;1.5583,1.1944,.0414;-.7814,1.187,-.0912;1.5471,-1.4123,-.1967;.3169,-.8435,.4277;-1.0365,-1.1511,-.1736;.4077,.6732,.1226;.3772,-1.0342,1.5013;-.9427,-1.3672,-1.2512;-1.5936,-1.9547,.3121;1.9504,-2.2043,.3054;2.1947,-.5814,-.1839;1.4032,-1.689,-1.1717; g16 Output=mol.log NProcShared=64 Mem=64Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges 135 A 135 A 238 135 318.6189499046 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.20081 0.06098 -0.25997 0.19935 0.54226 0.26172 0.24948 -0.00180 -0.00068 -0.00160 0.00036 -0.00076 -0.00364 0.00108 0.00042 0.00612 0.00149 0.00010 0.00056 0.00686 -0.00547 0.00205 -0.00403 0.00004 0.00105 -0.00175 -0.00097 0.00124 -0.00206 0.00045 -0.00091 -0.00219 0.00044 0.00646 -0.00260 -0.00078 0.00248 0.01421 0.00600 0.00747 -0.00262 -0.01492 -0.07128 0.12611 -0.07068 -0.00572 -0.00377 -0.00709 0.04813 0.02990 -0.01409 -0.06583 -0.82557 1.19242 -0.67163 -0.10253 -0.06907 -0.00125 -0.00081 0.00009 0.00110 0.00069 0.00323 -0.00148 -0.00416 0.01284 -0.00327 0.00053 -0.00018 -0.00230 0.00092 -0.00104 0.00109 -0.00820 0.00045 -0.00443 -0.00154 0.00108 -0.00017 0.00022 0.00001 0.00062 0.01211 -0.00916 0.00418 -0.00284 0.00353 1 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 2 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 3 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 1 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|2 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ 1.99269 0.91932 0.94018 0.73534 1.15933 1.01550 0.56534 0.36984 0.69919 -0.00170 0.01327 -0.01719 0.01468 0.00416 0.00523 1.99242 0.89055 0.90250 0.99399 0.97360 1.09086 0.51784 0.60986 0.65980 -0.00554 -0.00994 -0.01596 0.00816 0.00470 0.00325 1.99260 0.84087 0.76420 0.69708 0.81037 1.04050 0.28338 0.31465 0.52940 -0.00246 -0.00767 -0.02078 0.01370 0.01021 0.00612 1.99166 0.78698 0.85691 0.87083 0.83514 0.82618 0.45618 0.46757 0.44562 -0.00658 -0.01219 -0.00895 0.01062 0.00421 0.00452 1.99255 0.69260 0.60849 0.75283 0.71328 0.58475 0.13272 0.31859 0.30826 0.00408 -0.00499 -0.00225 0.00972 0.01035 0.00576 1.99208 0.70281 0.65067 0.66867 0.72700 0.48838 0.17986 0.19775 0.26715 -0.00396 -0.00139 -0.00720 0.01733 0.00942 0.01156 1.99198 0.72038 0.75092 0.66735 0.58269 0.24838 -0.03431 0.13269 0.34167 0.01971 0.00403 -0.02836 0.02513 0.02874 0.00620 0.53104 0.30213 0.00152 0.00248 0.00777 0.53971 0.37657 0.00198 0.00199 0.00748 0.53868 0.34196 0.00283 0.00532 0.00345 0.50507 0.14467 0.00703 0.00911 0.00715 0.45451 0.19309 0.00563 0.01738 0.00328 0.49918 0.14945 0.00424 0.00523 0.01379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.415182 -0.616114 -0.272182 -0.528707 -0.126754 0.099861 0.542787 0.155050 0.072271 0.107769 0.326975 0.326110 0.328114 -0.00000 5.8791 -8.9454 -0.0077 10.7044 -40.0588 -42.7497 -38.0041 -7.2144 -1.1130 1.2454 0.2120 -2.4788 2.2668 -7.2144 -1.1130 1.2454 34.5630 -24.9402 -0.8295 5.4055 -23.7794 -0.9133 5.3609 -4.7559 0.6189 0.1865 -383.9319 -325.2644 -59.8972 -30.5862 -2.3371 -21.3840 1.0812 -4.4204 3.0752 -111.3026 -73.7337 -60.5337 0.0159 -2.2326 -4.9877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DIZZY GMALLOCI 2021-11-11T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-377.7714647 RMSD=7.307e-09 Dipole=1.7034045,-3.8488237,-0.1452777 Quadrupole=-1.6297972,-0.1272796,1.7570767,-5.3721285,-0.8843279,0.9595005 PG=C01 [X(C3H6N2O2)] 0 -1.743756 0.076145 0.048824 0 1.5583 1.19435 0.041436 0 -0.781396 1.186993 -0.091157 0 1.547144 -1.412345 -0.196729 0 0.31686 -0.843544 0.427719 0 -1.03647 -1.151087 -0.173619 0 0.407705 0.673167 0.122575 0 0.377236 -1.034241 1.501284 0 -0.942733 -1.36721 -1.25124 0 -1.593592 -1.954735 0.312111 0 1.950432 -2.204266 0.305385 0 2.194665 -0.581393 -0.183897 0 1.403195 -1.689046 -1.171692