Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 5-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 35 35 141 (5D, 7F) def2SVP 33 33 C1[X(C2H5N3O2S)] C1[X(C2H5N3O2S)] RB3LYP def2SVP FOpt # opt freq b3lyp def2svp em=gd3bj 130.1053 0 1 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4687,-.1658,.0336;-.8761,.003,-.1719;.4619,-.9896,-.0621;-.1612,1.4265,.1747;-1.6942,-.1621,-1.3739;1.2598,1.1263,.1316;-1.9417,-.4415,1.2037;-2.7348,.3181,1.2305;-2.3673,-1.4305,.9895;-1.3525,-.4318,2.1275;2.7574,-.5246,.029;3.292,.1463,.543;2.8544,-1.4245,.4542; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/SIA_ExoCycHet/NH2/SIA_Ex_NH2.log mem=110GB chk=SIA_Ex_NH2.chk # opt freq b3lyp def2svp em=gd3bj 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=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 2 4 7 7 7 11 11 3 6 11 3 4 5 7 6 8 9 10 12 13 1.3044 1.3125 1.3377 1.6697 1.6302 1.4633 1.7959 1.453 1.0986 1.0978 1.0957 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 3 4 4 5 1 2 1 2 2 2 8 8 9 1 1 12 1 1 1 2 2 2 2 2 2 3 4 6 7 7 7 7 7 7 11 11 11 6 11 11 4 5 7 5 7 7 2 6 4 8 9 10 9 10 10 12 13 13 120.2887 125.0253 114.6828 98.84 115.7829 106.1355 121.223 108.2691 105.6386 104.3535 104.0146 111.1793 106.0161 107.6727 108.9387 110.3498 111.1913 112.3962 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 3 11 3 3 6 6 4 5 7 3 5 7 3 3 3 4 4 4 5 5 5 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 3 6 6 11 11 11 11 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 6 2 2 4 4 12 13 12 13 1 1 1 6 6 6 8 9 10 8 9 10 8 9 10 1 5.3347 -173.9821 2.5346 -178.0811 -152.1604 -32.1604 28.4888 148.4888 -9.6722 121.4545 -121.7121 10.7597 -116.7593 121.0954 170.7852 -71.1043 51.0428 65.4791 -176.4104 -54.2633 -65.766 52.3445 174.4916 -9.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 149 A 141 A 247 149 503.5114828223 13 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00414 0.01087 0.02053 0.02518 0.03015 0.05969 0.06322 0.08020 0.10374 0.11704 0.15388 0.15872 0.15998 0.16057 0.16144 0.16484 0.24651 0.25700 0.26809 0.31202 0.33849 0.33945 0.34156 0.36609 0.39871 0.44103 0.47827 0.49237 0.55893 0.62872 0.69159 0.90187 -4.19447838e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.47681 2.50859 2.54284 3.13860 3.07720 2.76910 3.39664 2.75277 2.07562 2.07455 2.07053 1.91157 1.90988 2.08109 2.17613 2.02595 1.73654 2.02122 1.85274 2.11409 1.88530 1.83786 1.82910 1.80944 1.94548 1.85381 1.87876 1.90043 1.92570 1.94150 1.95930 2.07748 2.06824 2.08784 0.08883 -3.05975 0.04919 -3.08601 3.01694 0.20953 -0.13144 -2.93885 -0.16834 2.12740 -2.12353 0.18864 -2.04666 2.11813 2.99400 -1.22652 0.90164 1.14476 -3.07576 -0.94760 -1.13704 0.92562 3.05378 -0.16195 0.00001 -0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00003 -0.00007 -0.00001 0.00004 -0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00012 -0.00015 -0.00015 0.00020 -0.00004 0.00001 0.00005 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00027 -0.00016 -0.00025 -0.00008 -0.00038 -0.00022 0.00005 -0.00100 0.00149 -0.00129 0.00120 0.00030 0.00021 0.00012 -0.00040 -0.00048 -0.00049 0.00023 0.00025 0.00020 0.00018 0.00021 0.00016 0.00027 0.00030 0.00025 0.00040 -0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00008 0.00009 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00005 -0.00018 0.00010 -0.00000 -0.00026 -0.00052 -0.00042 -0.00025 -0.00015 0.00026 0.00019 0.00016 -0.00025 -0.00026 -0.00026 0.00025 0.00025 0.00023 0.00021 0.00022 0.00019 0.00026 0.00026 0.00024 0.00019 -0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00005 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00002 0.00004 0.00015 -0.00018 -0.00023 0.00029 -0.00006 0.00004 0.00006 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00025 -0.00020 -0.00032 -0.00026 -0.00028 -0.00022 -0.00021 -0.00152 0.00107 -0.00154 0.00105 0.00056 0.00039 0.00028 -0.00065 -0.00074 -0.00075 0.00048 0.00051 0.00043 0.00039 0.00042 0.00035 0.00053 0.00056 0.00048 0.00059 2.47679 2.50860 2.54286 3.13861 3.07714 2.76909 3.39669 2.75277 2.07562 2.07456 2.07054 1.91158 1.90989 2.08108 2.17616 2.02593 1.73658 2.02137 1.85256 2.11386 1.88559 1.83780 1.82914 1.80950 1.94550 1.85386 1.87874 1.90041 1.92571 1.94152 1.95926 2.07723 2.06804 2.08752 0.08857 -3.06003 0.04896 -3.08622 3.01542 0.21060 -0.13298 -2.93780 -0.16779 2.12780 -2.12324 0.18798 -2.04739 2.11738 2.99448 -1.22602 0.90207 1.14516 -3.07534 -0.94725 -1.13651 0.92617 3.05426 -0.16137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001355 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.252438e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 2 4 7 7 7 11 11 3 6 11 3 4 5 7 6 8 9 10 12 13 1.3107 1.3275 1.3456 1.6609 1.6284 1.4653 1.7974 1.4567 1.0984 1.0978 1.0957 1.0116 1.0107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 3 4 4 5 1 2 1 2 2 2 8 8 9 1 1 12 1 1 1 2 2 2 2 2 2 3 4 6 7 7 7 7 7 7 11 11 11 6 11 11 4 5 7 5 7 7 2 6 4 8 9 10 9 10 10 12 13 13 119.2374 124.6832 116.0783 99.4966 115.8072 106.1543 121.1282 108.0198 105.3014 104.8 103.6732 111.4676 106.2152 107.6449 108.8868 110.3347 111.2397 112.2598 119.0309 118.5016 119.6245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 11 3 11 3 3 6 6 4 5 7 3 5 7 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 11 11 11 11 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 2 2 4 4 12 13 12 13 1 1 1 6 6 6 8 9 10 8 9 10 8 9 10 5.0897 -175.3107 2.8182 -176.8152 172.8582 12.0052 -7.5309 -168.3838 -9.6454 121.8912 -121.6691 10.8081 -117.2647 121.3601 171.5437 -70.2746 51.6599 65.5901 -176.2281 -54.2936 -65.1478 53.034 174.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4687,-.1658,.0336;-.8761,.003,-.1719;.4619,-.9896,-.0621;-.1612,1.4265,.1747;-1.6942,-.1621,-1.3739;1.2598,1.1263,.1316;-1.9417,-.4415,1.2037;-2.7348,.3181,1.2305;-2.3673,-1.4305,.9895;-1.3525,-.4318,2.1275;2.7574,-.5246,.029;3.292,.1463,.543;2.8544,-1.4245,.4542; 0.000000 2.359878 0.000000 1.304379 1.669672 0.000000 2.282973 1.630220 2.506394 0.000000 3.461929 1.463287 2.656017 2.696656 0.000000 1.312531 2.432297 2.269605 1.452997 3.557068 0.000000 3.616050 1.795941 2.771265 2.778240 2.604506 3.722451 0.000000 4.397330 2.349665 3.687840 2.994517 2.845457 4.221109 1.098555 0.000000 4.150683 2.372255 3.050374 3.700477 2.765448 4.519833 1.097788 1.802977 0.000000 3.523390 2.388152 2.897854 2.947178 3.528334 3.637969 1.095693 1.810411 1.822709 0.000000 1.337700 3.677128 2.343873 3.513694 4.681475 2.231273 4.844365 5.684903 5.292040 4.615544 0.000000 1.918656 4.231411 3.108962 3.701211 5.350842 2.293312 5.307833 6.068329 5.891784 4.941244 1.000000 0.000000 1.918656 4.043091 2.485869 4.159315 5.062126 3.025389 4.952772 5.905791 5.249049 4.634984 1.000000 1.632993 0.000000 C2H5N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4553,-.1918,-.0363;-.8912,.0226,-.165;.4359,-.9901,-.1943;-.1498,1.3934,.3134;-1.7392,-.0047,-1.3573;1.2657,1.0845,.2038;-1.9301,-.5549,1.1813;-2.7124,.2058,1.3083;-2.3735,-1.5108,.8736;-1.3195,-.6499,2.0861;2.7388,-.5616,-.1107;3.2939,.0449,.4584;2.8339,-1.5027,.2138; 3.8902923 1.3742623 1.3117183 -89.05924 -19.22369 -19.12436 -14.38017 -14.34493 -14.34042 -10.34179 -10.23800 -8.12781 -6.09671 -6.09455 -6.09384 -1.15533 -1.06597 -0.97544 -0.93063 -0.84307 -0.76614 -0.65905 -0.64180 -0.56140 -0.54141 -0.51751 -0.49428 -0.46657 -0.45547 -0.44243 -0.43578 -0.36923 -0.36385 -0.34043 -0.30939 -0.29518 -0.29235 -0.22933 -0.00690 0.01015 0.04201 0.05596 0.06387 0.08670 0.09358 0.10273 0.10300 0.13234 0.16618 0.19888 0.32867 0.36747 0.37679 0.39254 0.41020 0.41593 0.45959 0.48642 0.51852 0.54202 0.58766 0.60937 0.61234 0.61504 0.62057 0.62771 0.67098 0.68250 0.68545 0.70510 0.73271 0.75805 0.76694 0.80526 0.80964 0.83125 0.84311 0.86161 0.91215 0.93790 0.95731 1.00492 1.01538 1.04219 1.06003 1.06839 1.09703 1.10813 1.17430 1.18939 1.21916 1.28317 1.32872 1.40375 1.43297 1.44319 1.47115 1.48656 1.55937 1.61762 1.66998 1.70775 1.71672 1.73899 1.81323 1.81891 1.88362 1.92432 1.93897 1.96097 2.01649 2.04943 2.10073 2.14933 2.18453 2.23874 2.27038 2.29733 2.34367 2.38391 2.41220 2.54277 2.56936 2.59549 2.63603 2.65052 2.67690 2.71619 2.75834 2.79452 2.80249 2.83243 2.83587 2.87820 2.89554 2.92395 2.97202 3.03913 3.13801 3.23455 3.32614 3.35747 3.46195 3.64147 1-A. 2.2030 -2.7021 3.9480 5.2670 -40.9218 -57.5610 -54.8829 -1.2392 -2.1528 -3.0522 10.2001 -6.4391 -3.7610 -1.2392 -2.1528 -3.0522 30.4244 -9.0703 4.5500 3.0259 -8.8876 25.6381 4.5077 -0.4221 -1.0079 -1.8748 -678.5867 -240.9485 -191.1463 -17.4865 29.5996 -4.4565 -5.6446 0.5284 -3.0810 -147.0129 -173.4767 -71.8052 -6.7894 5.4860 1.9915 0 0 0 0 0 0 0 0 0 0 0 0 0 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4642,-.162,.1982;-.8701,-.0154,-.1452;.4565,-.9906,.0732;-.1983,1.4303,.1868;-1.6256,-.2336,-1.3817;1.2293,1.144,.2338;-2.0106,-.4171,1.1847;-2.8155,.3285,1.1342;-2.4083,-1.4216,.9899;-1.4761,-.3603,2.1395;2.753,-.5343,.304;3.4723,.1768,.2872;2.9954,-1.495,.1046; 0.000000 2.364002 0.000000 1.310671 1.660875 0.000000 2.302093 1.628382 2.510492 0.000000 3.471060 1.465343 2.650431 2.695536 0.000000 1.327491 2.427973 2.275903 1.456703 3.557765 0.000000 3.621112 1.797423 2.765936 2.773661 2.601554 3.719898 0.000000 4.408261 2.353667 3.683932 2.993553 2.839245 4.223223 1.098372 0.000000 4.148478 2.373214 3.038550 3.696324 2.765597 4.515074 1.097806 1.802676 0.000000 3.528999 2.388770 2.898595 2.941458 3.526625 3.635059 1.095677 1.810770 1.821257 0.000000 1.345612 3.687518 2.352808 3.547305 4.701492 2.267907 4.845716 5.695770 5.281750 4.613594 0.000000 2.038385 4.368088 3.240987 3.880019 5.379783 2.443297 5.587486 6.346397 6.134334 5.310996 1.011557 0.000000 2.032244 4.146533 2.588780 4.331710 5.015373 3.178090 5.233391 6.176728 5.476260 5.042183 1.010664 1.747972 0.000000 C2H5N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4596,-.1845,.0336;-.8882,-.001,-.1722;.4353,-.9974,-.0539;-.1792,1.4276,.1563;-1.7157,-.1787,-1.3684;1.2447,1.123,.1147;-1.9567,-.4224,1.2104;-2.753,.3339,1.2243;-2.3783,-1.4168,1.0141;-1.3682,-.3962,2.1343;2.7472,-.5748,.0564;3.4739,.1277,.0161;2.9649,-1.533,-.18; 3.8638376 1.3671168 1.2990704 1 2 3 4 5 6 7 8 9 10 11 12 13 6 16 7 7 8 8 6 1 1 1 7 1 1 -0.016444080 0.000326136 -0.003136646 0.004975072 0.000049807 -0.000719962 -0.006572551 -0.000118336 0.000286914 -0.002920251 0.002422660 -0.000374521 -0.001428630 -0.000029857 -0.000488132 -0.010133918 0.010332934 -0.000173469 -0.000353197 0.000458891 0.000033384 -0.000078560 -0.000137645 0.000142632 0.000058374 -0.000004065 0.000021955 -0.000072445 -0.000058619 -0.000050693 0.011077256 -0.006761676 0.002547557 0.015319224 0.012659209 0.002870053 0.006573705 -0.019139438 -0.000959071 0.019139438 0.006333001 8 -791.563126255 PT2055.400S Thu Jun 5 14:37:47 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C S N N O O C H H H N H H 0.162798 0.667904 -0.369002 -0.293105 -0.431694 -0.206359 0.000058 0.083236 0.079278 0.052788 -0.009161 0.129599 0.133660 -0.00000 -89.05455 -19.21715 -19.11904 -14.38589 -14.34041 -14.33511 -10.34455 -10.23219 -8.12297 -6.09189 -6.08973 -6.08901 -1.14364 -1.05914 -0.96093 -0.92283 -0.83768 -0.75964 -0.65308 -0.64430 -0.56257 -0.54964 -0.50992 -0.49314 -0.46072 -0.44890 -0.43652 -0.43048 -0.36902 -0.35458 -0.33176 -0.30403 -0.28890 -0.28660 -0.22343 0.00231 0.01282 0.04177 0.06079 0.06629 0.08551 0.09677 0.10415 0.10827 0.13738 0.16889 0.19755 0.31860 0.36039 0.37622 0.39733 0.41054 0.41889 0.46438 0.48679 0.49826 0.53451 0.54401 0.61485 0.61747 0.62503 0.62791 0.67126 0.68314 0.68711 0.69311 0.70693 0.72598 0.75022 0.78314 0.80610 0.82603 0.83107 0.85138 0.89551 0.92174 0.94856 1.00359 1.01074 1.03040 1.04929 1.06558 1.08758 1.10391 1.13179 1.16501 1.19493 1.22250 1.28553 1.35237 1.38144 1.41065 1.42957 1.47582 1.48111 1.56509 1.58264 1.64530 1.71372 1.72264 1.77581 1.81383 1.83945 1.89925 1.92650 1.93676 1.95263 2.01354 2.05716 2.14874 2.16148 2.18583 2.22060 2.27190 2.34144 2.36126 2.39035 2.41424 2.46547 2.56451 2.59291 2.64007 2.64432 2.66125 2.70004 2.71420 2.73145 2.81994 2.84020 2.87071 2.87872 2.89504 2.91453 2.97466 3.02630 3.09300 3.19171 3.34206 3.36079 3.45169 3.65875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C S N N O O C H H H N H H 0.204256 0.669278 -0.374700 -0.290848 -0.439142 -0.220584 0.000003 0.080482 0.076148 0.054271 -0.061169 0.149656 0.152349 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1356 -2.3780 2.4939 4.6590 -36.5425 -57.9612 -55.2125 -2.1263 -7.7857 -1.1127 13.3629 -8.0558 -5.3071 -2.1263 -7.7857 -1.1127 50.8088 -10.6691 3.4160 4.8395 -8.4778 7.1679 3.5315 0.6257 -2.6805 3.2656 -601.8558 -243.8684 -189.8792 -24.2216 -30.3278 -6.4870 0.1653 -5.1294 -0.8805 -143.9557 -179.2080 -72.2218 3.8983 -1.5242 1.2962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -791.5631263 5.18E-9 8.433E-6 10.5845223,-6.0722524,-4.5122699,-1.4553608,-4.9123638,-0.9378351 C01 [X(C2H5N3O2S1)] 1.1867819 -0.894464 1.072993 0.000014279 -0.000001223 0.000012348 0.000012148 -0.000003971 0.000006772 -0.000010331 0.000002585 -0.000010555 -0.000013525 0.000003355 -0.000024758 -0.000004531 0.000012219 0.000004197 0.000015509 -0.000005260 0.000013372 -0.000004534 -0.000004068 0.000001697 -0.000001159 -0.000003079 0.000000015 0.000001822 -0.000002307 0.000000283 0.000000965 -0.000001522 0.000000264 -0.000015694 0.000005035 0.000006584 0.000002875 -0.000003155 -0.000011638 0.000002175 0.000001390 0.000001419 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4642,-.162,.1982;-.8701,-.0154,-.1452;.4565,-.9906,.0732;-.1983,1.4303,.1868;-1.6256,-.2336,-1.3817;1.2293,1.144,.2338;-2.0106,-.4171,1.1847;-2.8155,.3285,1.1342;-2.4083,-1.4216,.9899;-1.4761,-.3603,2.1395;2.753,-.5343,.304;3.4723,.1768,.2872;2.9954,-1.495,.1046; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 33 C1[X(C2H5N3O2S)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4642,-.162,.1982;-.8701,-.0154,-.1452;.4565,-.9906,.0732;-.1983,1.4303,.1868;-1.6256,-.2336,-1.3817;1.2293,1.144,.2338;-2.0106,-.4171,1.1847;-2.8155,.3285,1.1342;-2.4083,-1.4216,.9899;-1.4761,-.3603,2.1395;2.753,-.5343,.304;3.4723,.1768,.2872;2.9954,-1.495,.1046; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 2 4 7 7 7 11 11 3 6 11 3 4 5 7 6 8 9 10 12 13 1.3107 1.3275 1.3456 1.6609 1.6284 1.4653 1.7974 1.4567 1.0984 1.0978 1.0957 1.0116 1.0107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 3 3 3 4 4 5 1 2 1 2 2 2 8 8 9 1 1 12 1 1 1 2 2 2 2 2 2 3 4 6 7 7 7 7 7 7 11 11 11 6 11 11 4 5 7 5 7 7 2 6 4 8 9 10 9 10 10 12 13 13 119.2374 124.6832 116.0783 99.4966 115.8072 106.1543 121.1282 108.0198 105.3014 104.8 103.6732 111.4676 106.2152 107.6449 108.8868 110.3347 111.2397 112.2598 119.0309 118.5016 119.6245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 11 3 11 3 3 6 6 4 5 7 3 5 7 3 3 3 4 4 4 5 5 5 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 3 6 6 11 11 11 11 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 6 2 2 4 4 12 13 12 13 1 1 1 6 6 6 8 9 10 8 9 10 8 9 10 1 5.0897 -175.3107 2.8182 -176.8152 172.8582 12.0052 -7.5309 -168.3838 -9.6454 121.8912 -121.6691 10.8081 -117.2647 121.3601 171.5437 -70.2746 51.6599 65.5901 -176.2281 -54.2936 -65.1478 53.034 174.9685 -9.2792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00272 0.00321 0.01165 0.02140 0.03910 0.04106 0.04209 0.06682 0.08170 0.08789 0.10582 0.11344 0.11475 0.12321 0.13773 0.16147 0.16766 0.18785 0.21373 0.21428 0.24612 0.29915 0.34947 0.34999 0.35413 0.36970 0.41911 0.47846 0.48484 0.51814 0.60890 0.61666 Angle between quadratic step and forces= 59.48 degrees. 1 2 3 0.00149972 0.00000164 0.00000000 0.00000160 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.47681 2.50859 2.54284 3.13860 3.07720 2.76910 3.39664 2.75277 2.07562 2.07455 2.07053 1.91157 1.90988 2.08109 2.17613 2.02595 1.73654 2.02122 1.85274 2.11409 1.88530 1.83786 1.82910 1.80944 1.94548 1.85381 1.87876 1.90043 1.92570 1.94150 1.95930 2.07748 2.06824 2.08784 0.08883 -3.05975 0.04919 -3.08601 3.01694 0.20953 -0.13144 -2.93885 -0.16834 2.12740 -2.12353 0.18864 -2.04666 2.11813 2.99400 -1.22652 0.90164 1.14476 -3.07576 -0.94760 -1.13704 0.92562 3.05378 -0.16195 0.00001 -0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00009 0.00004 -0.00007 -0.00012 -0.00006 0.00025 0.00008 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00021 0.00074 -0.00074 -0.00111 0.00127 -0.00029 0.00017 0.00023 0.00016 0.00019 -0.00004 -0.00008 0.00004 0.00008 -0.00017 -0.00020 -0.00025 -0.00033 -0.00060 -0.00095 -0.00186 -0.00153 -0.00242 0.00018 -0.00276 -0.00017 0.00242 0.00164 0.00119 -0.00328 -0.00371 -0.00362 0.00201 0.00213 0.00185 0.00159 0.00171 0.00143 0.00234 0.00246 0.00218 0.00332 -0.00000 -0.00009 0.00004 -0.00007 -0.00012 -0.00006 0.00025 0.00008 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00021 0.00075 -0.00074 -0.00111 0.00127 -0.00029 0.00017 0.00023 0.00016 0.00019 -0.00004 -0.00008 0.00004 0.00008 -0.00017 -0.00020 -0.00025 -0.00033 -0.00060 -0.00096 -0.00186 -0.00153 -0.00242 0.00018 -0.00276 -0.00017 0.00242 0.00164 0.00119 -0.00328 -0.00371 -0.00362 0.00201 0.00213 0.00185 0.00159 0.00171 0.00143 0.00234 0.00246 0.00218 0.00332 2.47681 2.50850 2.54288 3.13852 3.07707 2.76903 3.39689 2.75285 2.07561 2.07457 2.07056 1.91159 1.90990 2.08110 2.17611 2.02595 1.73675 2.02196 1.85201 2.11298 1.88657 1.83756 1.82927 1.80967 1.94563 1.85399 1.87872 1.90036 1.92574 1.94158 1.95913 2.07728 2.06799 2.08751 0.08823 -3.06070 0.04733 -3.08754 3.01453 0.20971 -0.13420 -2.93902 -0.16592 2.12904 -2.12234 0.18536 -2.05036 2.11452 2.99601 -1.22440 0.90348 1.14635 -3.07405 -0.94617 -1.13470 0.92808 3.05596 -0.15863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.004791 0.001500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230981e-07 def2SVP (5D, 7F) 149 A 141 A 141 247 149 35 35 501.8591873511 13 13 13 1.00e+00 60 F 0.000000 2.364002 0.000000 1.310671 1.660875 0.000000 2.302093 1.628382 2.510492 0.000000 3.471060 1.465343 2.650431 2.695536 0.000000 1.327491 2.427973 2.275903 1.456703 3.557765 0.000000 3.621112 1.797423 2.765936 2.773661 2.601554 3.719898 0.000000 4.408261 2.353667 3.683932 2.993553 2.839245 4.223223 1.098372 0.000000 4.148478 2.373214 3.038550 3.696324 2.765597 4.515074 1.097806 1.802676 0.000000 3.528999 2.388770 2.898595 2.941458 3.526625 3.635059 1.095677 1.810770 1.821257 0.000000 1.345612 3.687518 2.352808 3.547305 4.701492 2.267907 4.845716 5.695770 5.281750 4.613594 0.000000 2.038385 4.368088 3.240987 3.880019 5.379783 2.443297 5.587486 6.346397 6.134334 5.310996 1.011557 0.000000 2.032244 4.146533 2.588780 4.331710 5.015373 3.178090 5.233391 6.176728 5.476260 5.042183 1.010664 1.747972 0.000000 C2H5N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 130.1053 AuxInfo=1/0/N:1;7;3;4;11;5;6;2;8;9;10;12;13/rA:13nC0S0N0N0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;/rC:1.4596,-.1845,.0336;-.8882,-.001,-.1722;.4353,-.9974,-.0539;-.1792,1.4276,.1563;-1.7157,-.1787,-1.3684;1.2447,1.123,.1147;-1.9567,-.4224,1.2104;-2.753,.3339,1.2243;-2.3783,-1.4168,1.0141;-1.3682,-.3962,2.1343;2.7472,-.5748,.0564;3.4739,.1277,.0161;2.9649,-1.533,-.18; 3.8638376 1.3671168 1.2990704 1 -791.563126255 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85111722. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 8.83D-15 2.38D-09 XBig12= 7.06D+01 4.41D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.83D-15 2.38D-09 XBig12= 2.07D+01 8.49D-01. 39 vectors produced by pass 2 Test12= 8.83D-15 2.38D-09 XBig12= 1.72D-01 7.11D-02. 39 vectors produced by pass 3 Test12= 8.83D-15 2.38D-09 XBig12= 8.84D-04 3.40D-03. 39 vectors produced by pass 4 Test12= 8.83D-15 2.38D-09 XBig12= 2.31D-06 1.76D-04. 30 vectors produced by pass 5 Test12= 8.83D-15 2.38D-09 XBig12= 3.26D-09 6.40D-06. 9 vectors produced by pass 6 Test12= 8.83D-15 2.38D-09 XBig12= 2.80D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 8.83D-15 2.38D-09 XBig12= 2.43D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 237 with 42 vectors. Isotropic polarizability for W= 0.000000 61.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT496.100S Thu Jun 5 14:38:01 2025 -89.05455 -19.21715 -19.11904 -14.38589 -14.34041 -14.33511 -10.34456 -10.23219 -8.12297 -6.09189 -6.08973 -6.08901 -1.14364 -1.05914 -0.96093 -0.92283 -0.83768 -0.75964 -0.65308 -0.64430 -0.56257 -0.54964 -0.50992 -0.49314 -0.46072 -0.44890 -0.43652 -0.43048 -0.36902 -0.35458 -0.33176 -0.30403 -0.28890 -0.28660 -0.22343 0.00231 0.01282 0.04177 0.06079 0.06629 0.08551 0.09677 0.10415 0.10827 0.13738 0.16889 0.19755 0.31860 0.36039 0.37622 0.39733 0.41054 0.41889 0.46438 0.48679 0.49826 0.53451 0.54401 0.61485 0.61747 0.62503 0.62791 0.67126 0.68314 0.68711 0.69311 0.70693 0.72598 0.75022 0.78314 0.80610 0.82603 0.83107 0.85138 0.89551 0.92174 0.94856 1.00359 1.01074 1.03040 1.04929 1.06558 1.08758 1.10391 1.13179 1.16501 1.19493 1.22250 1.28553 1.35237 1.38144 1.41065 1.42957 1.47582 1.48111 1.56509 1.58263 1.64530 1.71372 1.72264 1.77581 1.81383 1.83945 1.89925 1.92650 1.93676 1.95263 2.01354 2.05716 2.14874 2.16148 2.18583 2.22060 2.27190 2.34144 2.36126 2.39035 2.41424 2.46547 2.56451 2.59291 2.64007 2.64432 2.66125 2.70004 2.71420 2.73145 2.81994 2.84020 2.87071 2.87872 2.89504 2.91453 2.97466 3.02630 3.09300 3.19171 3.34206 3.36079 3.45169 3.65875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C S N N O O C H H H N H H 0.204256 0.669278 -0.374699 -0.290848 -0.439142 -0.220584 0.000003 0.080482 0.076148 0.054271 -0.061168 0.149656 0.152349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 C S N N O O C N 0.204256 0.669278 -0.374699 -0.290848 -0.439142 -0.220584 0.210903 0.240837 -0.00000 84.838 -0.236 52.830 -0.330 0.742 45.472 121.139 3.213 96.242 9.692 5.139 71.778 -3.7512 -0.0028 -0.0022 -0.0018 1.3536 2.8907 74.7210 171.3656 207.1406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.7206 171.3656 207.1406 239.0186 255.2027 293.3647 332.3401 422.4672 441.8429 470.7560 553.6820 682.7257 717.2328 761.6560 775.4932 848.5625 909.2641 948.7181 971.7141 1042.2987 1116.0686 1258.3015 1314.8565 1421.9117 1426.5881 1459.5929 1565.0361 1693.3943 3062.9170 3182.1115 3201.2856 3609.3818 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