Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 19-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymmdef2svp 50.0388 1 1 AuxInfo=1/0/N:2,1,3,12/E:(2,3)/CRV:4.4/rA:12nCCCHHHHHHHHN4/rB:s1;s2;;;s1;s1;s2;s2;s3;s3;s1s3s4s5;/rC:1.6648,.4203,.0712;.5629,.8472,1.0387;-.0981,1.3911,-.2261;.748,.2862,-1.891;.0675,-.601,-.753;2.2988,1.2419,-.1897;2.325,-.388,.3072;.7653,1.4732,1.8825;.0329,.0054,1.4327;.3292,2.3264,-.5218;-1.1577,1.5299,-.2801;.5641,.253,-.9086; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/HAzetidine.log mem=280GB chk=HAzetidine.chk # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm de 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 5 2 6 7 12 3 8 9 10 11 12 12 12 1.5273 1.07 1.07 1.4831 1.5273 1.07 1.07 1.07 1.07 1.4831 1.0 1.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 10 10 11 1 1 1 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 7 12 7 12 12 3 8 9 8 9 9 10 11 12 11 12 12 3 4 5 4 5 5 111.5491 121.1017 85.1001 105.5582 111.426 121.2275 83.5222 121.7811 111.7635 121.7811 111.7635 105.2781 111.5491 121.1017 85.1001 105.5582 111.426 121.2275 86.6038 120.5779 111.2225 120.5779 111.2225 105.8231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 12 12 12 2 2 2 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 3 8 9 3 8 9 3 8 9 3 4 5 3 4 5 3 4 5 10 11 12 10 11 12 10 11 12 1 4 5 1 4 5 1 4 5 78.9297 -44.6572 -170.1868 -155.9691 80.4439 -45.0857 -32.1912 -155.7781 78.6923 33.0967 156.935 -78.3703 -78.1493 45.689 170.3837 156.7606 -79.4011 45.2937 -78.9297 155.9691 32.1912 44.6572 -80.4439 155.7781 170.1868 45.0857 -78.6923 -33.0967 -156.935 78.3703 78.1493 -45.689 -170.3837 -156.7606 79.4011 -45.2937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 12 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.01330 0.01438 0.03568 0.03662 0.04363 0.04433 0.04523 0.04763 0.04798 0.04988 0.05182 0.05779 0.07476 0.08095 0.08339 0.08898 0.21328 0.21685 0.23314 0.31384 0.33332 0.40559 0.40840 0.41030 0.41238 0.41381 0.41468 0.51726 0.52043 1 2 0.00019234 0.00000002 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.90359 2.06970 2.06872 2.86129 2.90321 2.06954 2.07182 2.07026 2.06894 2.86206 1.93711 1.93678 2.00724 2.06648 1.57393 1.92196 1.90923 1.95435 1.53868 2.01865 1.97920 2.01845 1.97814 1.90979 2.00706 2.06662 1.57379 1.92228 1.90872 1.95456 1.56712 2.02914 1.97820 2.03164 1.97850 1.87116 1.77681 -0.27765 -2.50434 -2.18274 2.04599 -0.18070 -0.17064 -2.22510 1.83139 0.17303 2.26060 -1.84254 -1.86368 0.22389 2.40393 2.28386 -1.91176 0.26829 -1.77619 2.18290 0.17060 0.27846 -2.04564 2.22524 2.50397 0.17987 -1.83243 -0.17306 -2.25844 1.84225 1.86332 -0.22206 -2.40456 -2.28403 1.91377 -0.26872 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00004 0.00003 -0.00002 0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00008 -0.00000 -0.00000 -0.00006 0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00004 0.00003 -0.00030 -0.00033 -0.00033 -0.00024 -0.00027 -0.00027 -0.00023 -0.00025 -0.00025 0.00023 0.00023 0.00029 0.00029 0.00030 0.00035 0.00026 0.00026 0.00032 0.00030 0.00026 0.00023 0.00031 0.00028 0.00024 0.00034 0.00030 0.00026 -0.00023 -0.00028 -0.00029 -0.00029 -0.00034 -0.00035 -0.00032 -0.00037 -0.00038 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00005 -0.00006 0.00002 -0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00002 -0.00005 0.00007 -0.00001 0.00001 -0.00006 0.00003 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00004 -0.00031 -0.00034 -0.00036 -0.00025 -0.00028 -0.00030 -0.00022 -0.00025 -0.00028 0.00023 0.00022 0.00029 0.00029 0.00028 0.00035 0.00025 0.00024 0.00031 0.00031 0.00027 0.00023 0.00034 0.00031 0.00026 0.00037 0.00033 0.00028 -0.00023 -0.00027 -0.00028 -0.00030 -0.00034 -0.00035 -0.00031 -0.00035 -0.00036 2.90360 2.06972 2.06873 2.86130 2.90321 2.06954 2.07182 2.07025 2.06894 2.86204 1.93710 1.93678 2.00719 2.06650 1.57390 1.92201 1.90917 1.95438 1.53866 2.01869 1.97917 2.01848 1.97811 1.90981 2.00700 2.06669 1.57378 1.92229 1.90866 1.95460 1.56710 2.02919 1.97817 2.03163 1.97846 1.87120 1.77650 -0.27798 -2.50470 -2.18299 2.04571 -0.18101 -0.17087 -2.22535 1.83111 0.17326 2.26082 -1.84225 -1.86338 0.22417 2.40428 2.28411 -1.91152 0.26860 -1.77587 2.18317 0.17082 0.27880 -2.04534 2.22550 2.50434 0.18020 -1.83215 -0.17329 -2.25871 1.84197 1.86302 -0.22241 -2.40491 -2.28434 1.91342 -0.26908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000623 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.514930e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 5 2 6 7 12 3 8 9 10 11 12 12 12 1.5365 1.0952 1.0947 1.5141 1.5363 1.0952 1.0964 1.0955 1.0948 1.5145 1.0251 1.0249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 10 10 11 1 1 1 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 7 12 7 12 12 3 8 9 8 9 9 10 11 12 11 12 12 3 4 5 4 5 5 115.0061 118.4005 90.1793 110.1203 109.3908 111.9762 88.1598 115.6602 113.3999 115.6485 113.3393 109.4226 114.996 118.4085 90.1718 110.1385 109.3617 111.9883 89.7891 116.2613 113.3425 116.4042 113.3595 107.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 6 6 6 7 7 7 12 12 12 2 2 2 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 3 8 9 3 8 9 3 8 9 3 4 5 3 4 5 3 4 5 10 11 12 10 11 12 10 11 12 1 4 5 1 4 5 1 4 101.8036 -15.908 -143.4881 -125.062 117.2265 -10.3536 -9.7772 -127.4887 104.9312 9.9141 129.5226 -105.5699 -106.7808 12.8277 137.7352 130.8557 -109.5358 15.3717 -101.7679 125.071 9.7745 15.9543 -117.2068 127.4968 143.4669 10.3058 -104.9907 -9.9154 -129.3991 105.5532 106.7603 -12.7234 -137.7711 -130.8652 109.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.0388 AuxInfo=1/0/N:2,1,3,12/E:(2,3)/CRV:4.4/rA:12nCCCHHHHHHHHN4/rB:s1;s2;;;s1;s1;s2;s2;s3;s3;s1s3s4s5;/rC:1.6648,.4203,.0712;.5629,.8472,1.0387;-.0981,1.3911,-.2261;.748,.2862,-1.891;.0676,-.601,-.753;2.2988,1.2419,-.1897;2.325,-.388,.3072;.7653,1.4732,1.8826;.0329,.0054,1.4327;.3292,2.3265,-.5218;-1.1577,1.5299,-.2801;.5641,.253,-.9087; 0.000000 1.527253 0.000000 2.034381 1.527253 0.000000 2.169936 2.988668 2.169936 0.000000 2.067225 2.356405 2.067225 1.595411 0.000000 1.070000 2.162834 2.401802 2.492497 2.948157 0.000000 1.070000 2.272814 3.053039 2.788116 2.503074 1.704102 0.000000 2.280076 1.070000 2.280076 3.955883 3.425624 2.588290 2.894511 0.000000 2.165461 1.070000 2.165461 3.411405 2.268519 3.048838 2.583664 1.700933 0.000000 2.401802 2.162834 1.070000 2.492497 2.948157 2.272806 3.469631 2.588290 3.048838 0.000000 3.053039 2.272814 1.070000 2.788116 2.503074 3.469631 4.018985 2.894511 2.583664 1.704102 0.000000 1.483126 2.035981 1.483126 1.000000 1.000000 2.122258 2.233836 3.052898 2.413620 2.122258 2.233836 0.000000 11.3352345 10.9096607 6.9336041 -0.95414 -0.86650 -0.79472 -0.74508 -0.70353 -0.62313 -0.61114 -0.55573 -0.53611 -0.50517 -0.49775 0.06749 0.08795 0.10673 0.12923 0.16232 0.16707 0.16774 0.18369 0.19973 0.20395 0.20908 0.27785 0.41651 0.42838 0.46101 0.46136 0.48801 0.52263 0.59207 0.61561 0.64813 0.67033 0.67255 0.68899 0.70688 0.71101 0.72692 0.73068 0.74048 0.78091 0.84597 0.88839 0.96356 0.96803 1.03388 1.17571 1.26945 1.30605 1.37514 1.37989 1.44430 1.57558 1.59647 1.64564 1.69840 1.73067 1.75577 1.77095 1.77696 1.81134 1.87208 1.92036 1.93910 1.95403 2.02411 2.04410 2.06352 2.06483 2.09822 2.12839 2.15929 2.23631 2.31919 2.33721 2.45561 2.47470 2.52478 2.64900 2.66823 2.74893 2.75252 2.79257 2.89580 2.93148 3.04013 3.09348 3.09423 3.13432 3.20035 3.42997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H H H H N 0.067751 -0.096168 0.067770 0.209932 0.218191 0.111483 0.105874 0.092408 0.088607 0.111304 0.105919 -0.083072 1.00000 2.9606 2.1834 -2.6921 4.5585 -17.8744 -18.4728 -17.1395 1.2149 -1.2193 -0.1467 -0.0455 -0.6439 0.6894 1.2149 -1.2193 -0.1467 -37.9340 -44.8495 -8.6782 -14.3696 -14.1980 -1.2981 -11.7317 -15.1317 -1.5684 -0.3188 -141.6420 -130.8128 -86.9738 -17.9249 -3.5784 -18.3471 -8.6176 -10.9458 -4.8249 -46.3431 -44.5687 -40.0849 -3.9405 -1.4102 -4.0403 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:2,1,3,12/E:(2,3)/CRV:4.4/rA:12nCCCHHHHHHHHN4/rB:s1;s2;;;s1;s1;s2;s2;s3;s3;s1s3s4s5;/rC:1.6332,.2796,.1515;.6305,.9829,1.0793;-.2193,1.2996,-.1608;1.0174,.778,-1.8707;.2013,-.5048,-1.2295;2.5321,.8596,-.0834;1.9012,-.7597,.3667;1.0166,1.8512,1.6238;.1362,.3021,1.7823;-.1308,2.3263,-.5327;-1.268,.9853,-.1677;.6522,.3857,-.9969; 0.000000 1.536516 0.000000 2.137647 1.536313 0.000000 2.171836 2.982351 2.173802 0.000000 2.138402 2.779981 2.138965 1.650113 0.000000 1.095238 2.232300 2.787413 2.344231 2.933890 0.000000 1.094722 2.271426 3.002585 2.855104 2.345686 1.795228 0.000000 2.239996 1.095152 2.239676 3.655554 3.789013 2.488855 3.029808 0.000000 2.213804 1.096359 2.212885 3.787793 3.118681 3.087359 2.499310 1.788824 0.000000 2.787188 2.232227 1.095532 2.346397 2.934433 3.073087 3.802784 2.488497 3.086720 0.000000 3.002792 2.271424 1.094835 2.857693 2.346672 3.803108 3.657104 3.029590 2.498187 1.795761 0.000000 1.514130 2.160564 1.514538 1.025075 1.024898 2.143199 2.175222 3.024657 2.827949 2.143404 2.175818 0.000000 11.1253035 10.4444128 6.2552647 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=69234129. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 33 vectors produced by pass 0 Test12= 3.28D-15 2.56D-09 XBig12= 5.21D-02 4.92D-02. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.28D-15 2.56D-09 XBig12= 2.92D-03 1.06D-02. 33 vectors produced by pass 2 Test12= 3.28D-15 2.56D-09 XBig12= 6.98D-05 1.98D-03. 33 vectors produced by pass 3 Test12= 3.28D-15 2.56D-09 XBig12= 6.09D-07 1.31D-04. 33 vectors produced by pass 4 Test12= 3.28D-15 2.56D-09 XBig12= 2.83D-09 8.20D-06. 33 vectors produced by pass 5 Test12= 3.28D-15 2.56D-09 XBig12= 1.00D-11 4.46D-07. 14 vectors produced by pass 6 Test12= 3.28D-15 2.56D-09 XBig12= 4.69D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 212 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 1 1 1 1 1 1 7 -0.004025890 -0.008266045 0.028154757 0.009920374 0.017269655 -0.003270110 -0.011558847 -0.003871109 0.026930386 0.007347229 0.005920135 -0.024296018 -0.012398576 -0.020692876 0.006767891 0.005846221 0.017261730 -0.011658741 0.002445041 -0.024571563 -0.001963131 0.008166841 0.017530419 0.008848401 -0.011202265 -0.018984204 0.003135230 0.014315659 0.012668222 -0.010211558 -0.021130701 -0.011709369 -0.006000448 0.012274915 0.017445006 -0.016436661 0.028154757 0.014249406 8 -173.510736577 PT2496.100S 2025-02-19T10:41:40.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 12 C C C N 0.285108 0.084848 0.284993 0.345052 1.00000 -0.93920 -0.86360 -0.75440 -0.73975 -0.69162 -0.60644 -0.60331 -0.56761 -0.52675 -0.49687 -0.48818 0.05182 0.07688 0.10003 0.11313 0.15094 0.16051 0.16654 0.17602 0.18220 0.22084 0.24157 0.31913 0.39847 0.44559 0.44731 0.47256 0.51678 0.56745 0.58695 0.59260 0.60515 0.63785 0.65367 0.66763 0.68712 0.69095 0.70900 0.72366 0.72436 0.78830 0.80057 0.84041 0.99424 1.01232 1.07488 1.10598 1.32274 1.32867 1.36549 1.38629 1.42027 1.59901 1.64528 1.65805 1.68416 1.75420 1.77773 1.77976 1.79034 1.79698 1.82379 1.86105 1.87401 1.92650 1.96203 2.00228 2.00571 2.03320 2.06909 2.13787 2.14019 2.27136 2.27875 2.38440 2.38779 2.43304 2.48433 2.57542 2.61914 2.71548 2.76773 2.80556 2.82642 2.91570 2.95475 2.98072 3.03761 3.09070 3.12806 3.40061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H H H H N 0.099214 -0.150526 0.099224 0.232524 0.231179 0.117778 0.119017 0.102981 0.097027 0.117880 0.119179 -0.185476 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 35.802 -0.733 34.769 -0.008 -0.348 35.119 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1857 2.4735 -3.0767 5.0727 -17.6265 -18.3485 -16.5880 1.5717 -1.9061 -0.9764 -0.1055 -0.8275 0.9330 1.5717 -1.9061 -0.9764 -38.9308 -45.6388 -12.3952 -13.0919 -14.1470 -2.9207 -10.4211 -13.9044 -2.9086 -1.4649 -150.5109 -130.5127 -100.9940 -11.6063 -8.7636 -15.8165 -11.3258 -16.8564 -14.7334 -48.4858 -44.8906 -38.3344 -5.7824 -1.6990 0.2481 0 -173.5107366 9.391E-9 2.282E-5 -0.0784434,-0.6152227,0.6936661,1.168495,-1.4171543,-0.7259658 C01 [X(C3H8N1)] -0.0200849 -0.3961121 -1.172133 0.000016019 0.000018145 -0.000005095 0.000008273 0.000006654 0.000002677 -0.000018287 -0.000025943 0.000009445 -0.000033722 0.000000260 0.000001040 0.000010812 -0.000020772 0.000019379 0.000000696 0.000057278 -0.000034595 0.000038555 0.000030478 -0.000005712 -0.000004653 0.000021544 -0.000012594 0.000035165 -0.000002814 0.000008824 -0.000045157 -0.000031453 0.000000197 -0.000006833 -0.000048803 0.000021530 -0.000000866 -0.000004575 -0.000005095 50.0388 AuxInfo=1/0/N:2,1,3,12/E:(2,3)/CRV:4.4/rA:12nCCCHHHHHHHHN4/rB:s1;s2;;;s1;s1;s2;s2;s3;s3;s1s3s4s5;/rC:1.6332,.2796,.1515;.6305,.9829,1.0793;-.2193,1.2996,-.1608;1.0174,.778,-1.8707;.2013,-.5048,-1.2295;2.5321,.8596,-.0834;1.9012,-.7597,.3667;1.0166,1.8512,1.6238;.1362,.3021,1.7823;-.1308,2.3263,-.5327;-1.268,.9853,-.1677;.6522,.3857,-.9969; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:2,1,3,12/E:(2,3)/CRV:4.4/rA:12nCCCHHHHHHHHN4/rB:s1;s2;;;s1;s1;s2;s2;s3;s3;s1s3s4s5;/rC:1.6332,.2796,.1515;.6305,.9829,1.0793;-.2193,1.2996,-.1608;1.0174,.778,-1.8707;.2013,-.5048,-1.2295;2.5321,.8596,-.0834;1.9012,-.7597,.3667;1.0166,1.8512,1.6238;.1362,.3021,1.7823;-.1308,2.3263,-.5327;-1.268,.9853,-.1677;.6522,.3857,-.9969; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 5 2 6 7 12 3 8 9 10 11 12 12 12 1.5365 1.0952 1.0947 1.5141 1.5363 1.0952 1.0964 1.0955 1.0948 1.5145 1.0251 1.0249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 10 10 11 1 1 1 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 7 12 7 12 12 3 8 9 8 9 9 10 11 12 11 12 12 3 4 5 4 5 5 115.0061 118.4005 90.1793 110.1203 109.3908 111.9762 88.1598 115.6602 113.3999 115.6485 113.3393 109.4226 114.996 118.4085 90.1718 110.1385 109.3617 111.9883 89.7891 116.2613 113.3425 116.4042 113.3595 107.2096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 12 12 12 2 2 2 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 3 8 9 3 8 9 3 8 9 3 4 5 3 4 5 3 4 5 10 11 12 10 11 12 10 11 12 1 4 5 1 4 5 1 4 5 101.8036 -15.908 -143.4881 -125.062 117.2265 -10.3536 -9.7772 -127.4887 104.9312 9.9141 129.5226 -105.5699 -106.7808 12.8277 137.7352 130.8557 -109.5358 15.3717 -101.7679 125.071 9.7745 15.9543 -117.2068 127.4968 143.4669 10.3058 -104.9907 -9.9154 -129.3991 105.5532 106.7603 -12.7234 -137.7711 -130.8652 109.651 -15.3966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.01338 0.01396 0.03780 0.04053 0.04154 0.04285 0.04397 0.04626 0.04681 0.04970 0.05360 0.05533 0.06644 0.07779 0.08917 0.09021 0.21253 0.22602 0.26722 0.28139 0.30132 0.35291 0.35751 0.35771 0.35847 0.35874 0.35986 0.44154 0.44534 Angle between quadratic step and forces= 81.11 degrees. 1 2 0.00037062 0.00000008 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.90359 2.06970 2.06872 2.86129 2.90321 2.06954 2.07182 2.07026 2.06894 2.86206 1.93711 1.93678 2.00724 2.06648 1.57393 1.92196 1.90923 1.95435 1.53868 2.01865 1.97920 2.01845 1.97814 1.90979 2.00706 2.06662 1.57379 1.92228 1.90872 1.95456 1.56712 2.02914 1.97820 2.03164 1.97850 1.87116 1.77681 -0.27765 -2.50434 -2.18274 2.04599 -0.18070 -0.17064 -2.22510 1.83139 0.17303 2.26060 -1.84254 -1.86368 0.22389 2.40393 2.28386 -1.91176 0.26829 -1.77619 2.18290 0.17060 0.27846 -2.04564 2.22524 2.50397 0.17987 -1.83243 -0.17306 -2.25844 1.84225 1.86332 -0.22206 -2.40456 -2.28403 1.91377 -0.26872 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00008 0.00005 -0.00005 0.00009 -0.00011 0.00005 -0.00005 0.00006 -0.00005 0.00005 -0.00005 0.00003 -0.00011 0.00014 -0.00002 0.00002 -0.00012 0.00007 -0.00004 0.00010 -0.00005 0.00000 -0.00008 0.00005 -0.00059 -0.00063 -0.00067 -0.00048 -0.00052 -0.00056 -0.00043 -0.00047 -0.00052 0.00044 0.00045 0.00056 0.00056 0.00057 0.00068 0.00049 0.00050 0.00061 0.00060 0.00054 0.00044 0.00065 0.00060 0.00049 0.00069 0.00063 0.00052 -0.00044 -0.00054 -0.00053 -0.00059 -0.00068 -0.00068 -0.00060 -0.00070 -0.00070 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00008 0.00005 -0.00005 0.00009 -0.00011 0.00005 -0.00005 0.00006 -0.00005 0.00005 -0.00005 0.00003 -0.00011 0.00014 -0.00002 0.00002 -0.00012 0.00007 -0.00004 0.00010 -0.00005 0.00000 -0.00008 0.00005 -0.00059 -0.00063 -0.00067 -0.00048 -0.00052 -0.00056 -0.00043 -0.00047 -0.00052 0.00044 0.00045 0.00056 0.00056 0.00057 0.00068 0.00049 0.00050 0.00061 0.00060 0.00054 0.00044 0.00065 0.00060 0.00049 0.00069 0.00063 0.00052 -0.00044 -0.00054 -0.00053 -0.00059 -0.00068 -0.00068 -0.00060 -0.00070 -0.00070 2.90361 2.06973 2.06873 2.86130 2.90320 2.06954 2.07182 2.07024 2.06893 2.86202 1.93710 1.93678 2.00716 2.06653 1.57388 1.92205 1.90912 1.95440 1.53863 2.01871 1.97915 2.01849 1.97809 1.90981 2.00695 2.06676 1.57377 1.92230 1.90860 1.95464 1.56708 2.02924 1.97815 2.03164 1.97841 1.87121 1.77622 -0.27828 -2.50501 -2.18322 2.04547 -0.18127 -0.17108 -2.22557 1.83088 0.17347 2.26105 -1.84198 -1.86312 0.22446 2.40461 2.28435 -1.91126 0.26890 -1.77559 2.18344 0.17103 0.27911 -2.04505 2.22573 2.50466 0.18050 -1.83191 -0.17350 -2.25898 1.84172 1.86273 -0.22275 -2.40524 -2.28463 1.91307 -0.26942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001208 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.830457e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 5 2 6 7 12 3 8 9 10 11 12 12 12 1.5365 1.0952 1.0947 1.5141 1.5363 1.0952 1.0964 1.0955 1.0948 1.5145 1.0251 1.0249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 10 10 11 1 1 1 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 7 12 7 12 12 3 8 9 8 9 9 10 11 12 11 12 12 3 4 5 4 5 5 115.0061 118.4005 90.1793 110.1203 109.3908 111.9762 88.1598 115.6602 113.3999 115.6485 113.3393 109.4226 114.996 118.4085 90.1718 110.1385 109.3617 111.9883 89.7891 116.2613 113.3425 116.4042 113.3595 107.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 6 6 6 7 7 7 12 12 12 2 2 2 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 3 8 9 3 8 9 3 8 9 3 4 5 3 4 5 3 4 5 10 11 12 10 11 12 10 11 12 1 4 5 1 4 5 1 4 101.8036 -15.908 -143.4881 -125.062 117.2265 -10.3536 -9.7772 -127.4887 104.9312 9.9141 129.5226 -105.5699 -106.7808 12.8277 137.7352 130.8557 -109.5358 15.3717 -101.7679 125.071 9.7745 15.9543 -117.2068 127.4968 143.4669 10.3058 -104.9907 -9.9154 -129.3991 105.5532 106.7603 -12.7234 -137.7711 -130.8652 109.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 12 12 12 1.00e+00 60 F 0.000000 1.536516 0.000000 2.137647 1.536313 0.000000 2.171836 2.982351 2.173802 0.000000 2.138402 2.779981 2.138965 1.650113 0.000000 1.095238 2.232300 2.787413 2.344231 2.933890 0.000000 1.094722 2.271426 3.002585 2.855104 2.345686 1.795228 0.000000 2.239996 1.095152 2.239676 3.655554 3.789013 2.488855 3.029808 0.000000 2.213804 1.096359 2.212885 3.787793 3.118681 3.087359 2.499310 1.788824 0.000000 2.787188 2.232227 1.095532 2.346397 2.934433 3.073087 3.802784 2.488497 3.086720 0.000000 3.002792 2.271424 1.094835 2.857693 2.346672 3.803108 3.657104 3.029590 2.498187 1.795761 0.000000 1.514130 2.160564 1.514538 1.025075 1.024898 2.143199 2.175222 3.024657 2.827949 2.143404 2.175818 0.000000 11.1253035 10.4444128 6.2552647 1 -173.510736577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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=69234129. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.28D-15 2.56D-09 XBig12= 1.08D+01 1.33D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.28D-15 2.56D-09 XBig12= 4.14D-01 1.40D-01. 36 vectors produced by pass 2 Test12= 3.28D-15 2.56D-09 XBig12= 7.02D-03 2.07D-02. 36 vectors produced by pass 3 Test12= 3.28D-15 2.56D-09 XBig12= 2.55D-05 8.54D-04. 36 vectors produced by pass 4 Test12= 3.28D-15 2.56D-09 XBig12= 9.90D-08 6.01D-05. 36 vectors produced by pass 5 Test12= 3.28D-15 2.56D-09 XBig12= 3.38D-10 3.32D-06. 14 vectors produced by pass 6 Test12= 3.28D-15 2.56D-09 XBig12= 1.33D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 3.28D-15 2.56D-09 XBig12= 3.24D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 233 with 39 vectors. Isotropic polarizability for W= 0.000000 38.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT515.400S 2025-02-19T10:41:51.000 -0.93920 -0.86360 -0.75440 -0.73975 -0.69162 -0.60644 -0.60331 -0.56761 -0.52675 -0.49687 -0.48818 0.05182 0.07688 0.10003 0.11313 0.15094 0.16051 0.16654 0.17602 0.18220 0.22084 0.24157 0.31913 0.39847 0.44559 0.44731 0.47256 0.51678 0.56745 0.58695 0.59260 0.60515 0.63785 0.65367 0.66763 0.68712 0.69095 0.70900 0.72366 0.72436 0.78830 0.80057 0.84041 0.99424 1.01232 1.07488 1.10598 1.32274 1.32867 1.36549 1.38629 1.42027 1.59901 1.64528 1.65805 1.68416 1.75420 1.77773 1.77976 1.79034 1.79698 1.82379 1.86105 1.87401 1.92650 1.96203 2.00228 2.00571 2.03320 2.06909 2.13787 2.14019 2.27136 2.27875 2.38440 2.38779 2.43304 2.48433 2.57542 2.61914 2.71548 2.76773 2.80556 2.82642 2.91570 2.95475 2.98072 3.03761 3.09070 3.12806 3.40061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H H H H H H N 0.099214 -0.150526 0.099224 0.232524 0.231179 0.117778 0.119017 0.102981 0.097027 0.117880 0.119179 -0.185476 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 12 C C C N 0.336009 0.049482 0.336282 0.278227 1.00000 39.447 -1.658 37.443 0.317 0.172 39.028 35.479 -0.182 35.217 -0.022 -0.069 35.410 -23.2565 0.0004 0.0007 0.0008 28.9658 79.0075 126.7519 722.9794 789.9494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 112.4955 722.9692 789.8513 800.1545 861.5553 935.2037 951.1169 1000.4279 1043.2689 1065.0420 1183.1578 1229.9327 1282.4014 1296.6204 1299.0930 1331.4557 1351.3580 1367.7029 1473.3564 1474.3080 1494.0797 1624.9439 3135.5792 3144.6613 3150.4170 3209.1907 3230.4030 3234.8921 3494.3247 3561.2945 1.5115 1.5795 1.1553 1.3019 1.6219 2.6788 2.8223 2.5650 3.3947 1.0253 1.8893 1.1148 1.2286 1.3322 1.2736 1.1516 1.5042 1.4517 1.0797 1.0897 1.1250 1.0852 1.0639 1.0605 1.0620 1.1129 1.1157 1.1150 1.0540 1.0984 0.0113 0.4864 0.4246 0.4911 0.7093 1.3804 1.5043 1.5125 2.1769 0.6852 1.5583 0.9936 1.1905 1.3196 1.2664 1.2028 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