Orca 5.0.3 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3255,2.051,-.3183;.7686,-1.1405,-.9969;1.7616,-1.0073,1.0355;2.9496,-.7752,-.884;-1.3459,-.1618,-.5355;-.9366,1.1017,-1.2257;-.4787,-1.2442,-.4152;-2.6188,-.2921,.014;-.854,-2.4188,.2121;-3.0104,-1.4592,.6552;-.542,2.3866,1.2389;-2.1287,-2.5257,.7503;-1.7265,3.3209,1.1001;1.835,-.9587,-.1755;4.2079,-.4803,-.2397;-.4909,.9005,-2.2012;-1.8099,1.729,-1.4028;-3.3115,.5369,-.0668;-.1609,-3.2486,.2689;-.8363,1.4395,1.6946;.2155,2.8233,1.8919;-4.0052,-1.5363,1.0734;-2.4273,-3.4415,1.2426;-2.181,3.4969,2.0767;-1.4247,4.2848,.691;-2.4999,2.9068,.4529;2.8754,-.6418,-1.8803;4.2224,.5169,.2027;4.995,-.5335,-.986;4.4326,-1.2092,.5362; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1145.5646607025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.135e-06 Time for diagonalization 0.181 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.310 sec 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3255,2.051,-.3183;.7686,-1.1405,-.9969;1.7616,-1.0073,1.0355;2.9496,-.7752,-.884;-1.3459,-.1618,-.5355;-.9366,1.1017,-1.2257;-.4787,-1.2442,-.4152;-2.6188,-.2921,.014;-.854,-2.4188,.2121;-3.0104,-1.4592,.6552;-.542,2.3866,1.2389;-2.1287,-2.5257,.7503;-1.7265,3.3209,1.1001;1.835,-.9587,-.1755;4.2079,-.4803,-.2397;-.4909,.9005,-2.2012;-1.8099,1.729,-1.4028;-3.3115,.5369,-.0668;-.1609,-3.2486,.2689;-.8363,1.4395,1.6946;.2155,2.8233,1.8919;-4.0052,-1.5363,1.0734;-2.4273,-3.4415,1.2426;-2.181,3.4969,2.0767;-1.4247,4.2848,.691;-2.4999,2.9068,.4529;2.8754,-.6418,-1.8803;4.2224,.5169,.2027;4.995,-.5335,-.986;4.4326,-1.2092,.5362; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3255,2.051,-.3183;.7686,-1.1405,-.9969;1.7616,-1.0073,1.0355;2.9496,-.7752,-.884;-1.3459,-.1618,-.5355;-.9366,1.1017,-1.2257;-.4787,-1.2442,-.4152;-2.6188,-.2921,.014;-.854,-2.4188,.2121;-3.0104,-1.4592,.6552;-.542,2.3866,1.2389;-2.1287,-2.5257,.7503;-1.7265,3.3209,1.1001;1.835,-.9587,-.1755;4.2079,-.4803,-.2397;-.4909,.9005,-2.2012;-1.8099,1.729,-1.4028;-3.3115,.5369,-.0668;-.1609,-3.2486,.2689;-.8363,1.4395,1.6946;.2155,2.8233,1.8919;-4.0052,-1.5363,1.0734;-2.4273,-3.4415,1.2426;-2.181,3.4969,2.0767;-1.4247,4.2848,.691;-2.4999,2.9068,.4529;2.8754,-.6418,-1.8803;4.2224,.5169,.2027;4.995,-.5335,-.986;4.4326,-1.2092,.5362; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1778 GEPOL Volume 1639.9553 GEPOL Surface-area 933.3352 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1031.70982155 1145.56466070 -2177.27448225 -3687.81527028 1510.54078803 -0.03269269 -2059.93427187 1028.22445032 2.00338970 59.999960006295 59.999960006295 119.999920012590 -80.627162162156 0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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49.1911 49.4351 49.6378 49.6820 50.2786 50.3648 50.7358 51.3741 51.5617 51.9074 52.1599 52.7466 53.2826 53.4673 53.5323 54.0818 54.6270 54.7996 55.1811 55.6405 55.8536 56.2513 56.5957 56.6678 56.9863 57.6016 58.0093 58.1153 58.2585 58.6340 58.7179 59.3306 59.4041 59.8920 60.3074 60.8152 61.3039 61.4884 61.8778 62.7628 63.0359 63.7641 64.5889 64.9491 65.0886 65.2044 65.6393 66.2795 66.5168 66.7735 67.1626 67.5822 67.7812 68.2935 68.6751 69.0872 69.2595 69.7343 70.2391 71.1081 71.6775 71.9949 72.0685 72.5815 72.7433 72.9703 73.2195 73.6615 74.2857 74.3406 74.6917 75.0448 75.4236 75.6162 75.7137 76.1276 76.4009 76.7508 77.6533 78.1041 78.3700 78.4714 78.8437 78.9436 79.2286 79.2487 79.5634 79.8127 80.3390 80.4626 80.6834 80.8671 81.3280 81.4222 81.6313 81.7907 82.1272 82.2031 82.4294 82.6812 82.7780 82.9497 83.0916 83.3053 83.5711 83.8039 83.9249 84.4891 84.5576 85.0410 85.2524 85.4323 85.5712 85.6481 86.0077 86.1311 86.2656 86.4817 86.6980 86.9748 87.0398 87.2828 87.4866 87.9205 88.1108 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117.6280 117.7441 118.0210 118.3622 118.7507 118.8495 119.0295 119.2752 119.4473 119.6629 119.8883 120.2866 120.4750 120.7098 120.7769 121.3126 121.8255 122.1873 122.7050 123.2233 123.3796 123.8099 124.0864 124.6970 124.8806 125.1307 125.8537 126.5469 127.4965 127.7244 128.1351 128.4705 128.8079 129.2084 129.6242 129.8618 130.1197 130.2897 130.4054 130.8175 131.2491 131.6309 132.0241 132.5555 133.1029 133.3038 133.6048 134.5424 134.9694 135.1606 135.4392 136.1394 136.3640 136.6921 136.8428 137.1818 137.5161 137.6241 138.1305 139.4998 139.7962 139.9362 141.0306 141.6533 142.1677 142.3717 143.1237 143.4331 143.8779 144.1177 144.6088 144.8213 145.4792 146.1294 146.1959 146.2885 146.8036 147.1676 147.5393 148.0213 148.2773 148.3252 148.4565 148.8243 149.0218 149.4974 149.7284 150.1599 150.6030 150.8489 150.9488 151.3399 151.4544 152.4277 152.8616 153.2023 153.4270 153.7919 154.0407 154.2871 154.7719 154.9678 155.9216 156.3166 157.2724 157.8580 158.4539 158.5251 159.0895 160.0496 161.2672 162.5071 163.9352 165.0600 166.8642 167.0197 168.9541 170.2024 171.7212 173.9364 175.7816 176.6984 178.4687 178.6481 180.7196 181.5009 184.8361 187.1709 187.3153 188.5452 189.0844 190.2004 191.4614 192.8119 193.9086 195.0152 196.5769 198.3784 199.4798 204.8202 207.1379 249.7618 257.5348 262.4421 540.1296 617.4293 631.6679 633.7866 634.6693 635.3785 636.6534 638.3659 645.1610 646.2809 646.6103 657.1806 899.7366 1199.3116 1211.7225 0.0000000 0 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.178405 -0.339456 -0.543879 -0.209002 -0.018950 -0.127244 0.198132 -0.151277 -0.175189 -0.164490 -0.105784 -0.154220 -0.253191 0.491172 -0.157820 0.139192 0.125831 0.153132 0.153881 0.096265 0.117939 0.161349 0.162640 0.096772 0.081287 0.079243 0.188171 0.111265 0.115657 0.106979 0 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 16.1784 8.3395 8.5439 7.2090 6.0190 6.1272 5.8019 6.1513 6.1752 6.1645 6.1058 6.1542 6.2532 5.5088 6.1578 0.8608 0.8742 0.8469 0.8461 0.9037 0.8821 0.8387 0.8374 0.9032 0.9187 0.9208 0.8118 0.8887 0.8843 0.8930 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1784 -0.3395 -0.5439 -0.2090 -0.0190 -0.1272 0.1981 -0.1513 -0.1752 -0.1645 -0.1058 -0.1542 -0.2532 0.4912 -0.1578 0.1392 0.1258 0.1531 0.1539 0.0963 0.1179 0.1613 0.1626 0.0968 0.0813 0.0792 0.1882 0.1113 0.1157 0.1070 2.1612 2.0708 1.9511 3.1990 3.5771 3.9000 3.7791 3.8856 3.9908 3.9149 3.9437 3.8934 3.9261 4.3027 3.8980 1.0033 1.0021 0.9927 0.9981 1.0112 0.9995 0.9895 0.9876 1.0044 1.0143 1.0043 1.0052 0.9913 0.9977 0.9963 2.1612 2.0708 1.9511 3.1990 3.5771 3.9000 3.7791 3.8856 3.9908 3.9149 3.9437 3.8934 3.9261 4.3027 3.8980 1.0033 1.0021 0.9927 0.9981 1.0112 0.9995 0.9895 0.9876 1.0044 1.0143 1.0043 1.0052 0.9913 0.9977 0.9963 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0022 1.0100 0.8755 1.0879 1.8021 1.3212 0.9069 0.9587 0.8631 1.3524 1.3378 0.9742 1.0226 1.4411 1.4396 0.9834 1.4034 0.9796 1.4124 0.9834 0.9472 0.9860 0.9733 0.9784 0.9857 0.9931 0.9867 0.9836 0.9807 0.9830 0 5 0 10 1 6 1 13 2 13 3 13 3 14 3 26 4 5 4 6 4 7 5 15 5 16 6 8 7 9 7 17 8 11 8 18 9 11 9 21 10 12 10 19 10 20 11 22 12 23 12 24 12 25 14 27 14 28 14 29 -0.013617600 -1031.723439152216 -2.12225 1.82945 -0.29280 7.69389 -7.44186 0.25203 3.48823 -4.62369 -1.13546 1.19938 3.04858